From 84283fe7522cca9bcec586f50538a1bf99359d17 Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Fri, 27 Oct 2023 16:51:18 +0100 Subject: [PATCH 01/17] CI Fix and Clean Up Improved the CI for T3 to now ensure that the base OS used on GitHub has ample space for the installation and testing of T3. Additionally, we activate the clean command in RMG-Py to ensure that all files are not cythonised prior to cythonising. Finally, installation of Julia and the connection to Python and vice versa has been adjusted. --- .github/workflows/cont_int.yml | 26 +++++++++++++++++--------- 1 file changed, 17 insertions(+), 9 deletions(-) diff --git a/.github/workflows/cont_int.yml b/.github/workflows/cont_int.yml index 58f28073..e646e96d 100644 --- a/.github/workflows/cont_int.yml +++ b/.github/workflows/cont_int.yml @@ -17,6 +17,17 @@ jobs: - name: Checkout T3 uses: actions/checkout@v3 + - name: Clean Ubuntu Image + uses: kfir4444/free-disk-space@main + with: + # This may remove tools actually needed - currently does not + tool-cache: true + android: true + dotnet: true + haskell: true + large-packages: true + swap-storage: true + - name: Cache RMG id: cache-rmg uses: actions/cache@v2 @@ -97,7 +108,7 @@ jobs: conda-${{ runner.os }}--${{ runner.arch }}-rmgpyenv-${{ env.CACHE_NUMBER}} env: # Increase this value to reset cache if etc/example-environment.yml has not changed - CACHE_NUMBER: 0 + CACHE_NUMBER: 1 id: cache-rmgpy-env - name: Update environment run: mamba env update -n rmg_env -f RMG-Py/environment.yml @@ -107,6 +118,7 @@ jobs: run: | cd RMG-Py conda activate rmg_env + make clean make echo "PYTHONPATH=$(pwd):$PYTHONPATH" >> $GITHUB_ENV echo "PATH=$(pwd):$PATH" >> $GITHUB_ENV @@ -115,9 +127,7 @@ jobs: echo "PATH=$(pwd):$PATH" >> ~/.bashrc echo "export rmgpy_path=$(pwd)" >> ~/.bashrc - - name: Install PyCall RMG_ENV - run: python -c "import julia; julia.install(); import diffeqpy; diffeqpy.install()" - + - name: Cache RMS id: cache-rms uses: actions/cache@v2 @@ -133,12 +143,10 @@ jobs: ${{ runner.os }}-julia-${{ env.CACHE_NUMBER }}-rms - name: Install RMS Julia - run: julia -e 'using Pkg; Pkg.add(PackageSpec(name="ReactionMechanismSimulator",rev="main"));using ReactionMechanismSimulator' + run: julia -e 'using Pkg; Pkg.add(PackageSpec(name="PyCall",rev="master"));Pkg.build("PyCall");Pkg.add(PackageSpec(name="ReactionMechanismSimulator",rev="main")); using ReactionMechanismSimulator;' - - name: Link Python-JL - run: | - ln -sfn $(which python-jl) $(which python) - cd .. + - name: Install PyCall RMG_ENV + run: python -c "import julia; julia.install(); import diffeqpy; diffeqpy.install()" - name: Install ARC ENV run: | From 9429b6029f5fdf29e308454c4ae08e1d2c8e5cc9 Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Fri, 27 Oct 2023 16:52:57 +0100 Subject: [PATCH 02/17] T3 Main Test Fix T3 Main tests were failing due to changes in RMG-Py. This has been rectified. The first change is now we look for the numeric identifier of the species instead of the species name as the numeric identifier should never change and is unique. The second function change is that the chemical reaction string uses '<=>' instead of '='. --- tests/test_main.py | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/tests/test_main.py b/tests/test_main.py index 76053036..776c1f9e 100644 --- a/tests/test_main.py +++ b/tests/test_main.py @@ -8,6 +8,7 @@ import datetime import os import shutil +import re from rmgpy.data.thermo import ThermoLibrary from rmgpy.reaction import Reaction @@ -734,7 +735,12 @@ def test_determine_species_based_on_collision_violators(): 'S(26357)', 'S(25149)' ] - assert [t3.species[index]['Chemkin label'] for index in species_to_calc] == expected_species_to_calc + expected_numeric_identifiers = [int(re.findall(r'\((\d+)\)', species)[0]) for species in expected_species_to_calc] + numeric_identifiers = [int(re.findall(r'\((\d+)\)', t3.species[index]['Chemkin label'])[0]) for index in species_to_calc] + + # Assert that the numeric identifiers are the same + # We do this because 'S' is a generic label for a species, and the numeric identifier is what distinguishes them + assert expected_numeric_identifiers == numeric_identifiers def test_trsh_rmg_tol(): @@ -865,7 +871,7 @@ def test_add_reaction(): assert t3.get_reaction_key(reaction=rmg_reactions[342]) == 0 assert t3.reactions[0]['RMG label'] == 's0_H + s1_CC=CCCC <=> s2_S2XC6H13' - assert 'H(2)+S(1229)=C6H13(794)' in t3.reactions[0]['Chemkin label'] + assert 'H(2)+C6H12(1229)<=>S2XC6H13(794)' in t3.reactions[0]['Chemkin label'] assert t3.reactions[0]['QM label'] == 's0_H + s1_CC=CCCC <=> s2_S2XC6H13' assert t3.reactions[0]['SMILES label'] == '[H] + CC=CCCC <=> CC[CH]CCC' assert isinstance(t3.reactions[0]['object'], Reaction) @@ -875,7 +881,7 @@ def test_add_reaction(): assert t3.get_reaction_key(reaction=rmg_reactions[100]) == 1 assert t3.reactions[1]['RMG label'] == 's3_S2XC12H25 + s4_fuel <=> s5_S3XC12H25 + s4_fuel' - assert 'S(839)+fuel(1)=S(840)+fuel(1)' in t3.reactions[1]['Chemkin label'] + assert 'S2XC12H25(839)+fuel(1)<=>S3XC12H25(840)+fuel(1)' in t3.reactions[1]['Chemkin label'] assert t3.reactions[1]['QM label'] == 's3_S2XC12H25 + s4_fuel <=> s5_S3XC12H25 + s4_fuel' assert t3.reactions[1]['SMILES label'] == 'CC[CH]CCCCCCCCC + CCCCCCCCCCCC <=> CCC[CH]CCCCCCCC + CCCCCCCCCCCC' assert isinstance(t3.reactions[1]['object'], Reaction) @@ -885,7 +891,7 @@ def test_add_reaction(): assert t3.get_reaction_key(reaction=rmg_reactions[14]) == 2 assert t3.reactions[2]['RMG label'] == 's6_PC4H9 <=> s7_C2H4 + s8_C2H5' - assert 'PC4H9(191)=C2H4(22)+C2H5(52)' in t3.reactions[2]['Chemkin label'] + assert 'PC4H9(191)<=>C2H4(22)+C2H5(52)' in t3.reactions[2]['Chemkin label'] assert t3.reactions[2]['QM label'] == 's6_PC4H9 <=> s7_C2H4 + s8_C2H5' assert t3.reactions[2]['SMILES label'] == '[CH2]CCC <=> C=C + C[CH2]' assert isinstance(t3.reactions[2]['object'], Reaction) From 6aa89294778f8b2275447135305bdef01e6d07fc Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 30 Sep 2023 06:44:38 +0300 Subject: [PATCH 03/17] Update README.md Slightly modified the long name of T3 from `The Tandem Tool (T3) for automated kinetic model generation and refinement` into `The Tandem Tool (T3) for automated chemical kinetic model development` --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 7fb734cd..e147eebe 100644 --- a/README.md +++ b/README.md @@ -2,7 +2,7 @@ T3

-# The Tandem Tool (T3) for automated kinetic model generation and refinement +# The Tandem Tool (T3) for automated chemical kinetic model development ![Release](https://img.shields.io/badge/version-0.1.0-blue.svg) ![Build Status](https://github.com/ReactionMechanismGenerator/T3/actions/workflows/cont_int.yml/badge.svg) From 1838309d43557c0ca451924e575ce9fd762545ac Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 5 Oct 2023 02:13:49 +0300 Subject: [PATCH 04/17] Updated the logger --- t3/logger.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/t3/logger.py b/t3/logger.py index 97e8c294..c8c5df07 100644 --- a/t3/logger.py +++ b/t3/logger.py @@ -123,7 +123,7 @@ def log_header(self): f'################################################################\n' f'# #\n' f'# The Tandem Tool (T3) #\n' - f'# Automated kinetic model generation and refinement #\n' + f'# for automated chemical kinetic model development #\n' f'# #\n' f'# Version: {VERSION}{" " * (10 - len(VERSION))} #\n' f'# #\n' From f30f5465fe751b98b6206d5498a4c46dda8576fe Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 5 Oct 2023 02:14:19 +0300 Subject: [PATCH 05/17] Updated the Docs, and also updated authorship for citation --- docs/cite.md | 10 +++++----- docs/index.md | 2 +- mkdocs.yml | 2 +- 3 files changed, 7 insertions(+), 7 deletions(-) diff --git a/docs/cite.md b/docs/cite.md index 997bc153..53fff743 100644 --- a/docs/cite.md +++ b/docs/cite.md @@ -2,15 +2,15 @@ Text form: - A. Grinberg Dana, K.A. Spiekermann, W.H. Green, - The Tandem Tool (T3) for automated kinetic model generation and refinement, + C. Pieters, K. Kaplan, K.A. Spiekermann, W.H. Green, A. Grinberg Dana, + The Tandem Tool (T3) for automated chemical kinetic model development, version 0.1.0, source code: https://github.com/ReactionMechanismGenerator/T3 LaTeX form: @misc{T3, - author = {A. Grinberg Dana, K.A. Spiekermann, W.H. Green}, - title = {The Tandem Tool (T3) for automated kinetic model generation and refinement. https://github.com/ReactionMechanismGenerator/T3, Version 0.1.0}, - year = {2020}, + author = {C. Pieters, K. Kaplan, K.A. Spiekermann, W.H. Green, A. Grinberg Dana,}, + title = {The Tandem Tool (T3) for automated chemical kinetic model development. https://github.com/ReactionMechanismGenerator/T3, Version 0.1.0}, + year = {2023}, howpublished = {\url{https://github.com/ReactionMechanismGenerator/T3}}, } diff --git a/docs/index.md b/docs/index.md index 67378066..d57ec09f 100644 --- a/docs/index.md +++ b/docs/index.md @@ -3,7 +3,7 @@ T3

- The Tandem Tool for automated kinetic model generation and refinement + The Tandem Tool for automated chemical kinetic model development

diff --git a/mkdocs.yml b/mkdocs.yml index b7c1392e..e708f691 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -1,6 +1,6 @@ # Project information site_name: T3 -site_description: The Tandem Tool for automated kinetic model generation and refinement +site_description: The Tandem Tool for automated chemical kinetic model development site_author: Alon Grinberg Dana site_url: https://reactionmechanismgenerator.github.io/T3/ From 4ae7588490e576629c41f22f8e8085ebab41e5ed Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 5 Oct 2023 02:15:55 +0300 Subject: [PATCH 06/17] Updated test log file --- .../data/rmg_simulator_test_ranges_3c/t3.log | 74 +++++++++++++++++++ 1 file changed, 74 insertions(+) create mode 100644 tests/test_simulate_adapters/data/rmg_simulator_test_ranges_3c/t3.log diff --git a/tests/test_simulate_adapters/data/rmg_simulator_test_ranges_3c/t3.log b/tests/test_simulate_adapters/data/rmg_simulator_test_ranges_3c/t3.log new file mode 100644 index 00000000..0b46f358 --- /dev/null +++ b/tests/test_simulate_adapters/data/rmg_simulator_test_ranges_3c/t3.log @@ -0,0 +1,74 @@ +T3 execution initiated on Tue Aug 15 16:39:28 2023 + +################################################################ +# # +# The Tandem Tool (T3) # +# for automated chemical kinetic model development # +# # +# Version: 0.1.0 # +# # +################################################################ + + +The current git HEAD for T3 is: + a29e9884c7ce4b6c99ade2c31c9fba2202947440 + Tue Aug 15 16:11:06 2023 +0300 + (running on the c_conc_in_sim branch) + +Starting project xfa1014 + + +Using the following arguments: + +project: xfa1014 +project_directory: /home/alon/Code/T3/tests/test_simulate_adapters/data/rmg_simulator_test_ranges_3c +verbose: info +t3: + options: + all_core_species: True + max_T3_iterations: 5 + max_RMG_exceptions_allowed: 5 + library_name: FA + sensitivity: + adapter: RMGConstantTP + SA_threshold: 0.01 + pdep_SA_threshold: 0.001 + ME_methods: ['MSC'] + top_SA_reactions: 0 +rmg: + database: + thermo_libraries: ['primaryThermoLibrary', 'BurkeH2O2', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'CBS_QB3_1dHR', 'primaryNS'] + kinetics_libraries: ['primaryH2O2', 'NOx2018', '2006_Joshi_OH_CO', 'CurranPentane', 'Klippenstein_Glarborg2016', 'C2H4+O_Klipp2017', 'FFCM1(-)', 'C2H2_init', 'Narayanaswamy', 'Mebel_C6H5_C2H2', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Fulvene_H'] + reactors: [{'type': 'gas batch constant T P', 'T': [500.0, 2000.0], 'P': [1.0, 100.0], 'termination_time': (60.0, 's')}] + species: [{'label': 'FA', 'concentration': (1.0, 4.0), 'smiles': 'OC=O', 'observable': True}, {'label': 'N2', 'concentration': 3.76, 'smiles': 'N#N', 'reactive': False}, {'label': 'O2', 'concentration': 1.0, 'smiles': '[O][O]'}, {'label': 'OH', 'smiles': '[OH]', 'observable': True}, {'label': 'HO2', 'smiles': 'O[O]', 'observable': True}, {'label': 'H', 'smiles': '[H]', 'observable': True}, {'label': 'H2', 'smiles': '[H][H]', 'observable': True}, {'label': 'CH3', 'smiles': '[CH3]', 'observable': True}, {'label': 'CO', 'smiles': '[C-]#[O+]', 'observable': True}, {'label': 'CO2', 'smiles': 'O=C=O', 'observable': True}, {'label': 'HOCO', 'smiles': 'O[C]=O', 'observable': True}, {'label': 'OCHO', 'smiles': '[O]C=O', 'observable': True}, {'label': 'CH2O', 'smiles': 'C=O', 'observable': True}, {'label': 'HCO', 'smiles': '[CH]=O', 'observable': True}] + model: + core_tolerance: [0.2, 0.1, 0.05, 0.01, 0.001] + pdep: + method: MSC + max_grain_size: 2.0 + max_number_of_grains: 250 + T: [300, 2500, 10] + P: [0.1, 110, 10] + interpolation: Chebyshev + options: + save_edge: False + save_html: True + save_simulation_profiles: True + species_constraints: + allowed: ['input species', 'seed mechanisms', 'reaction libraries'] + max_C_atoms: 2 + max_O_atoms: 4 + max_N_atoms: 0 + max_Si_atoms: 0 + max_S_atoms: 0 + max_heavy_atoms: 5 + max_radical_electrons: 1 + max_singlet_carbenes: 1 + max_carbene_radicals: 0 +qm: + adapter: ARC + job_types: + rotors: False + level_of_theory: CBS-QB3 + +Running a simulation using RMGConstantTP... From 4dabe36ff4cac7bc14663f5cc695a9331af5aa52 Mon Sep 17 00:00:00 2001 From: Calvin Date: Wed, 1 Nov 2023 23:20:29 +0200 Subject: [PATCH 07/17] Updated Docker CI Created a 7 day schedule for the Dockerfile image build Changed location of the Dockerfile --- .github/workflows/docker_build.yml | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/.github/workflows/docker_build.yml b/.github/workflows/docker_build.yml index a828e521..99c14c6d 100644 --- a/.github/workflows/docker_build.yml +++ b/.github/workflows/docker_build.yml @@ -1,6 +1,8 @@ name: Docker Image Build and Push on: + schedule: + - cron: "0 0 */7 * *" # every 7 days push: branches: - main @@ -8,7 +10,7 @@ on: branches: - main paths: - - 'devtools/Dockerfile' + - './Dockerfile' jobs: ci-check: if: github.event_name == 'pull_request' @@ -27,7 +29,7 @@ jobs: uses: docker/build-push-action@v2 with: context: . - file: ./devtools/Dockerfile + file: ./Dockerfile push: false build-and-push: @@ -54,7 +56,7 @@ jobs: uses: docker/build-push-action@v2 with: context: . - file: ./devtools/Dockerfile + file: ./Dockerfile push: true tags: ${{ secrets.DOCKERHUB_USERNAME }}/thetandemtool-t3:latest \ No newline at end of file From 76f7472d57619105d71f43a63b29d228ab267ecb Mon Sep 17 00:00:00 2001 From: Calvin Date: Wed, 1 Nov 2023 23:21:03 +0200 Subject: [PATCH 08/17] Added additional paths to bashrc in Dockerfile Added additional paths to bashrc in Dockerfile --- devtools/Dockerfile => Dockerfile | 3 +++ 1 file changed, 3 insertions(+) rename devtools/Dockerfile => Dockerfile (93%) diff --git a/devtools/Dockerfile b/Dockerfile similarity index 93% rename from devtools/Dockerfile rename to Dockerfile index 18163767..b9943e6d 100644 --- a/devtools/Dockerfile +++ b/Dockerfile @@ -61,7 +61,10 @@ RUN micromamba create -y -f environment.yml && \ # Add alias to bashrc - rmge to activate the environment # These commands are not necessary for the Docker image to run, but they are useful for the user RUN echo "alias arce='micromamba activate arc_env'" >> ~/.bashrc \ + && echo "export PYTHONPATH=/home/rmguser/Code/ARC:$PYTHONPATH" >> ~/.bashrc \ + && echo "export PYTHONPATH=\"${PYTHONPATH}:/home/rmguser/Code/AutoTST\"" >> ~/.bashrc \ && echo "alias arc='python /home/rmguser/Code/ARC/ARC.py input.yml'" >> ~/.bashrc \ + && echo "export PYTHONPATH=\"${PYTHONPATH}:/home/rmguser/Code/TS-GCN\"" >> ~/.bashrc \ && echo "alias deact='micromamba deactivate'" >> ~/.bashrc \ && echo "export arc_path='/home/rmguser/Code/ARC/'" >> ~/.bashrc \ && echo "export t3_path='/home/rmguser/Code/T3/'" >> ~/.bashrc \ From c5ea2089c24b0cc71d5ac000bb7e0992ffe9347c Mon Sep 17 00:00:00 2001 From: Calvin Date: Wed, 1 Nov 2023 23:21:22 +0200 Subject: [PATCH 09/17] Fixed RMG-Py installation using Micromamba Docker Image --- devtools/Dockerfile_rmgpy | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/devtools/Dockerfile_rmgpy b/devtools/Dockerfile_rmgpy index 99057312..c9a66548 100644 --- a/devtools/Dockerfile_rmgpy +++ b/devtools/Dockerfile_rmgpy @@ -16,8 +16,6 @@ RUN usermod "--login=${NEW_MAMBA_USER}" "--home=/home/${NEW_MAMBA_USER}" \ --move-home "-u ${NEW_MAMBA_USER_ID}" "${MAMBA_USER}" && \ groupmod "--new-name=${NEW_MAMBA_USER}" \ "-g ${NEW_MAMBA_USER_GID}" "${MAMBA_USER}" && \ - # Update the expected value of MAMBA_USER for the - # _entrypoint.sh consistency check. echo "${NEW_MAMBA_USER}" > "/etc/arg_mamba_user" && \ : @@ -41,11 +39,12 @@ RUN apt-get update && apt-get install -y \ make \ libgomp1\ libxrender1 \ + sudo \ && apt-get clean \ && apt-get autoclean \ && apt-get autoremove -y \ - && rm -rf /var/lib/apt/lists/* - + && rm -rf /var/lib/apt/lists/*\ + && echo "${NEW_MAMBA_USER} ALL=(ALL) NOPASSWD:ALL" >> /etc/sudoers # Change user to the non-root user USER $MAMBA_USER @@ -64,6 +63,7 @@ WORKDIR /home/rmguser/Code/RMG-Py # Install RMG-Py and then clean up the micromamba cache RUN micromamba create -y -f environment.yml && \ + micromamba install -n rmg_env -c conda-forge conda && \ micromamba clean --all -f -y # Activate the RMG environment @@ -88,7 +88,7 @@ RUN make \ # The extra arguments are required to install PyCall and RMS in this Dockerfile. Will not work without them. # Final command is to compile the RMS during Docker build - This will reduce the time it takes to run RMS for the first time RUN touch /opt/conda/envs/rmg_env/condarc-julia.yml -RUN CONDA_JL_CONDA_EXE=/bin/micromamba julia -e 'using Pkg;Pkg.add(PackageSpec(name="PyCall", rev="master")); Pkg.build("PyCall"); Pkg.add(PackageSpec(name="ReactionMechanismSimulator", rev="main"))' \ +RUN CONDA_JL_CONDA_EXE=/bin/micromamba julia -e 'ENV["CONDA_JL_CONDA_EXE"]="/opt/conda/envs/rmg_env/bin/conda";using Pkg;Pkg.add(PackageSpec(name="PyCall", rev="master")); Pkg.build("PyCall"); Pkg.add(PackageSpec(name="ReactionMechanismSimulator", rev="main"))' \ && python -c "import julia; julia.install(); import diffeqpy; diffeqpy.install()" \ && python-jl -c "from pyrms import rms" From fd12f0c1fd56f16dac30c5c168b906f469a67368 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Tue, 24 Oct 2023 22:26:46 +0300 Subject: [PATCH 10/17] Added pydot to env --- environment.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/environment.yml b/environment.yml index 98e36bb8..39864b76 100644 --- a/environment.yml +++ b/environment.yml @@ -3,6 +3,7 @@ channels: - conda-forge dependencies: - python=3.7 + - pydot - cantera=2.6 - ca-certificates - openssl From 3c1620fcfed227755696b487170fdf336d72ce3b Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Tue, 24 Oct 2023 22:27:38 +0300 Subject: [PATCH 11/17] Added almost_equal() to tests common --- tests/common.py | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/tests/common.py b/tests/common.py index dc33779b..6a68f359 100644 --- a/tests/common.py +++ b/tests/common.py @@ -61,3 +61,22 @@ def check_expected_generated_radicals(radicals: list, expected_radicals: list): for rad_tuple in radicals: assert rad_tuple[0] in expected_labels assert any(isomorphic_smiles(rad_tuple[1], expected_rad_tuple[1]) for expected_rad_tuple in expected_radicals) + + +def almost_equal(a: float, + b: float, + places: int = 4, + ratio: Optional[float] = None, + ) -> bool: + """ + A helper function for testing almost equal assertions. + + Args: + a (float): The first number. + b (float): The second number. + places (int, optional): The number of decimal places to round to. Default is 4. + ratio (float, optional): The ratio between the two numbers. Default is None. + """ + if ratio is not None: + return abs(a - b) / abs(a) < ratio + return round(abs(a - b), places) == 0 From f275fe8b600678c5a087c7d736c8dfb87009d939 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 2 Nov 2023 11:05:28 +0200 Subject: [PATCH 12/17] Added the flux module --- t3/utils/flux.py | 938 +++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 938 insertions(+) create mode 100644 t3/utils/flux.py diff --git a/t3/utils/flux.py b/t3/utils/flux.py new file mode 100644 index 00000000..b84aedd0 --- /dev/null +++ b/t3/utils/flux.py @@ -0,0 +1,938 @@ +""" +t3 utils flux module +""" + +from typing import Dict, List, Optional, Set, Tuple + +import os + +import cantera as ct +import matplotlib.pyplot as plt +import numpy as np +import pydot + +from t3.utils.fix_cantera import fix_cantera + + +def generate_flux(model_path: str, + folder_path: str, + observables: List[str], + times: List[float], + composition: Dict[str, float], + T: float, + P: float, + V: Optional[float] = None, + reactor_type: str = 'JSR', + energy: bool = False, + a_tol: float = 1e-16, + r_tol: float = 1e-10, + explore_tol: float = 0.95, + dead_end_tol: float = 0.10, + generate_separate_diagrams_per_observable: bool = False, + display_flux_ratio: bool = True, + display_concentrations: bool = True, + display_r_n_p: bool = True, + scaling: Optional[float] = None, + fix_cantera_model: bool = True, + ): + """ + Generate a flux diagram for a given model and composition. + The flux diagram is generated for a specific time using the given reactor type. + + Args: + model_path (str): The path to the cantera YAML model file. + folder_path (str): The path to the folder in which to save the flux diagrams and accompanied data. + observables (List[str]): The species to generate ROP diagrams for. + times (List[float]): The times to generate flux diagrams for, in seconds. + For a JSR, these times represent residence times. + composition (Dict[str, float]): The composition of the mixture. Keys are species labels as appears in the model, + values are mole fractions. + T (float): The temperature of the mixture, in Kelvin. + P (float): The pressure of the mixture, in bar. + V (Optional[float], optional): The reactor volume in cm^3, if relevant. + reactor_type (str, optional): The reactor type. Supported reactor types are: + 'JSR': Jet stirred reactor, which is a CSTR with constant T/P/V + 'BatchP': An ideal gas constant pressure and constant volume batch reactor + energy (bool, optional): Whether to turn energy equations on (False means adiabatic conditions). + a_tol (float, optional): The absolute tolerance for the simulation. + r_tol (float, optional): The relative tolerance for the simulation. + explore_tol (float, optional): The minimal flux to capture of each species consumption pathway. + dead_end_tol (float, optional): A flux exploration termination criterion. + Don't explore further consumption is lower than this tolerance + times the net rate of production. + generate_separate_diagrams_per_observable (bool, optional): Whether to generate a separate flux diagram for each observable. + display_flux_ratio (bool, optional): Whether to display the flux ratio. + display_concentrations (bool, optional): Whether to display the concentrations. + display_r_n_p (bool, optional): Whether to display the other reactants and products on each arrow. + scaling (Optional[float], optional): The scaling of the final image, 100 means no scaling. + fix_cantera_model (bool, optional): Whether to fix the Cantera model before running the simulation. + + Structures: + profiles: {

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b/ipython/flux_diagram/HOCHO_flux_diagrams/flux_diagrams/H(3)/flux_diagram_2.0_s.dot @@ -0,0 +1,36 @@ +digraph G { +label="Flux diagram at 2.0 s, ROP range: [8.01e-17, 1.51e-02] mol/cm³/s)"; +"H(3)" [fillcolor="#DCE5F4", fontsize=8, penwidth=1.7530392047540462, style=filled, xlabel="2.80e-11"]; +"CO(8)" [fontsize=8, penwidth=3.999999999999999, xlabel="4.68e-05"]; +"H2(4)" [fontsize=8, penwidth=3.927639860174137, xlabel="2.95e-05"]; +"OH(5)" [fontsize=8, penwidth=1.6100755035270433, xlabel="1.12e-11"]; +"H(3)" -> "CO(8)" [arrowhead=vee, fontsize=8, label="0.9\n+ HOCHO(1)\n- H2(4) - OH(5)", penwidth=3.984676425213845]; +"H(3)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="0.9\n+ HOCHO(1)\n- CO(8) - OH(5)", penwidth=3.984676425213845]; +"H(3)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="0.9\n+ HOCHO(1)\n- CO(8) - H2(4)", penwidth=3.984676425213845]; +"HOCO(10)" [fontsize=8, penwidth=0.5383397186827532, xlabel="1.21e-14"]; +"H(3)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="0.2\n+ HOCHO(1)\n- HOCO(10)", penwidth=3.7536269933534743]; +"H(3)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="0.2\n+ HOCHO(1)\n- H2(4)", penwidth=3.7536269933534743]; +"HOCO(10)" -> "CO(8)" [arrowhead=vee, fontsize=8, label="1.0\n- OH(5)", penwidth=3.997757463516357]; +"HOCO(10)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="1.0\n- CO(8)", penwidth=3.997757463516357]; +"CO2(9)" [fontsize=8, penwidth=3.927639907930275, xlabel="2.95e-05"]; +"H2O(17)" [fontsize=8, penwidth=3.9999999645295996, xlabel="4.68e-05"]; +"OH(5)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="1.0\n+ HOCHO(1)\n- H(3) - H2O(17)", penwidth=4.0]; +"OH(5)" -> "H(3)" [arrowhead=vee, fontsize=8, label="1.0\n+ HOCHO(1)\n- CO2(9) - H2O(17)", penwidth=4.0]; +"OH(5)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="1.0\n+ HOCHO(1)\n- CO2(9) - H(3)", penwidth=4.0]; +"OH(5)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="0.8\n+ HOCHO(1)\n- HOCO(10)", penwidth=3.9539926576457947]; +"OH(5)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="0.8\n+ HOCHO(1)\n- H2O(17)", penwidth=3.9539926576457947]; +"OCHO(11)" [fontsize=8, penwidth=0.19999999999999937, xlabel="1.40e-15"]; +"OH(5)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="0.1\n+ HOCHO(1)\n- OCHO(11)", penwidth=3.67123391780574]; +"OH(5)" -> "OCHO(11)" [arrowhead=vee, fontsize=8, label="0.1\n+ HOCHO(1)\n- H2O(17)", penwidth=3.67123391780574]; +"OCHO(11)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="0.1\n- H(3)", penwidth=3.676279894902382]; +"OCHO(11)" -> "H(3)" [arrowhead=vee, fontsize=8, label="0.1\n- CO2(9)", penwidth=3.676279894902382]; +"H2O(17)" -> "H(3)" [arrowhead=vee, fontsize=8, label="4.3e-10\n- OH(5)", penwidth=0.43016435137560394]; +"H2O(17)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="4.3e-10\n- H(3)", penwidth=0.43016435137560394]; +"H2O(17)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="1.1e-10\n+ CO(8)\n- H2(4)", penwidth=0.20000000000000034]; +"H2O(17)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="1.1e-10\n+ CO(8)\n- CO2(9)", penwidth=0.20000000000000034]; +"CO2(9)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="3.6e-08\n+ HOCHO(1)", penwidth=1.4627966491004998]; +"H2(4)" -> "H(3)" [arrowhead=vee, fontsize=8, label="1.0e-04\n+ OH(5)\n- H2O(17)", penwidth=2.483741242797586]; +"H2(4)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="1.0e-04\n+ OH(5)\n- H(3)", penwidth=2.483741242797586]; +"CO(8)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="2.0e-03\n+ OH(5)\n- H(3)", penwidth=2.9739529963274607]; +"CO(8)" -> "H(3)" [arrowhead=vee, fontsize=8, label="2.0e-03\n+ OH(5)\n- CO2(9)", penwidth=2.9739529963274607]; +} diff --git a/ipython/flux_diagram/HOCHO_flux_diagrams/flux_diagrams/H(3)/flux_diagram_2.0_s.png b/ipython/flux_diagram/HOCHO_flux_diagrams/flux_diagrams/H(3)/flux_diagram_2.0_s.png new file mode 100644 index 0000000000000000000000000000000000000000..d7f5327449c0eb138097943bc79a49556706166e GIT binary patch literal 135044 zcmYhj2RN4R`#-J{vMD1WQVJOnW$zK9RCY#XWQ2@tLLnPDDgRbxuu5hlq$+nuutR 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penwidth=2.671293855796359, xlabel="4.68e-05"]; +"HOCHO(1)" -> "CO(8)" [arrowhead=vee, fontsize=8, label="1.0\n- H2O(17)", penwidth=4.0]; +"HOCHO(1)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="1.0\n- CO(8)", penwidth=4.0]; +"CO2(9)" [fontsize=8, penwidth=2.596470167350586, xlabel="2.95e-05"]; +"H2(4)" [fontsize=8, penwidth=2.5964701179685017, xlabel="2.95e-05"]; +"HOCHO(1)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="0.6\n- H2(4)", penwidth=3.9466405710292745]; +"HOCHO(1)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="0.6\n- CO2(9)", penwidth=3.9466405710292745]; +"H(3)" [fontsize=8, penwidth=0.34783116462852137, xlabel="2.80e-11"]; +"H2(4)" -> "H(3)" [arrowhead=vee, fontsize=8, label="5.2e-09\n+ OH(5)\n- H2O(17)", penwidth=1.7955577099046087]; +"H2(4)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="5.2e-09\n+ OH(5)\n- H(3)", penwidth=1.7955577099046087]; +"HOCO(10)" [fontsize=8, penwidth=0.7324480422152477, xlabel="1.21e-14"]; +"CO2(9)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="1.8e-12\n+ HOCHO(1)", penwidth=1.1729774870268643]; +"OH(5)" [fontsize=8, penwidth=0.2000000000000002, xlabel="1.12e-11"]; +"H2O(17)" -> "H(3)" [arrowhead=vee, fontsize=8, label="2.1e-14\n- OH(5)", penwidth=0.3608065303110556]; +"H2O(17)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="2.1e-14\n- H(3)", penwidth=0.3608065303110556]; +"H2O(17)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="5.3e-15\n+ CO(8)\n- H2(4)", penwidth=0.2]; +"H2O(17)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="5.3e-15\n+ CO(8)\n- CO2(9)", penwidth=0.2]; +"CO(8)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="1.0e-07\n+ OH(5)\n- H(3)", penwidth=2.138048850394896]; +"CO(8)" -> "H(3)" [arrowhead=vee, fontsize=8, label="1.0e-07\n+ OH(5)\n- CO2(9)", penwidth=2.138048850394896]; +} diff --git a/ipython/flux_diagram/HOCHO_flux_diagrams/flux_diagrams/HOCHO(1)/flux_diagram_2.0_s.png b/ipython/flux_diagram/HOCHO_flux_diagrams/flux_diagrams/HOCHO(1)/flux_diagram_2.0_s.png new file mode 100644 index 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penwidth=0.5383397186827532, style=filled, xlabel="1.21e-14"]; +"CO(8)" [fontsize=8, penwidth=3.999999999999999, xlabel="4.68e-05"]; +"OH(5)" [fontsize=8, penwidth=1.6100755035270433, xlabel="1.12e-11"]; +"HOCO(10)" -> "CO(8)" [arrowhead=vee, fontsize=8, label="1.0\n- OH(5)", penwidth=3.997757463516357]; +"HOCO(10)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="1.0\n- CO(8)", penwidth=3.997757463516357]; +"CO2(9)" [fontsize=8, penwidth=3.927639907930275, xlabel="2.95e-05"]; +"H(3)" [fontsize=8, penwidth=1.7530392047540462, xlabel="2.80e-11"]; +"H2O(17)" [fontsize=8, penwidth=3.9999999645295996, xlabel="4.68e-05"]; +"OH(5)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="1.0\n+ HOCHO(1)\n- H(3) - H2O(17)", penwidth=4.0]; +"OH(5)" -> "H(3)" [arrowhead=vee, fontsize=8, label="1.0\n+ HOCHO(1)\n- CO2(9) - H2O(17)", penwidth=4.0]; +"OH(5)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="1.0\n+ HOCHO(1)\n- CO2(9) - H(3)", penwidth=4.0]; +"OH(5)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="0.8\n+ HOCHO(1)\n- HOCO(10)", penwidth=3.9539926576457947]; +"OH(5)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="0.8\n+ HOCHO(1)\n- H2O(17)", penwidth=3.9539926576457947]; +"OCHO(11)" [fontsize=8, penwidth=0.19999999999999937, xlabel="1.40e-15"]; +"OH(5)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="0.1\n+ HOCHO(1)\n- OCHO(11)", penwidth=3.67123391780574]; +"OH(5)" -> "OCHO(11)" [arrowhead=vee, fontsize=8, label="0.1\n+ HOCHO(1)\n- H2O(17)", penwidth=3.67123391780574]; +"OCHO(11)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="0.1\n- H(3)", penwidth=3.676279894902382]; +"OCHO(11)" -> "H(3)" [arrowhead=vee, fontsize=8, label="0.1\n- CO2(9)", penwidth=3.676279894902382]; +"H2O(17)" -> "H(3)" [arrowhead=vee, fontsize=8, label="4.3e-10\n- OH(5)", penwidth=0.43016435137560394]; +"H2O(17)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="4.3e-10\n- H(3)", penwidth=0.43016435137560394]; +"H2(4)" [fontsize=8, penwidth=3.927639860174137, xlabel="2.95e-05"]; +"H2O(17)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="1.1e-10\n+ CO(8)\n- H2(4)", penwidth=0.20000000000000034]; +"H2O(17)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="1.1e-10\n+ CO(8)\n- CO2(9)", penwidth=0.20000000000000034]; +"H(3)" -> "CO(8)" [arrowhead=vee, fontsize=8, label="0.9\n+ HOCHO(1)\n- H2(4) - OH(5)", penwidth=3.984676425213845]; +"H(3)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="0.9\n+ HOCHO(1)\n- CO(8) - OH(5)", penwidth=3.984676425213845]; +"H(3)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="0.9\n+ HOCHO(1)\n- CO(8) - H2(4)", penwidth=3.984676425213845]; +"H(3)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="0.2\n+ HOCHO(1)\n- HOCO(10)", penwidth=3.7536269933534743]; +"H(3)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="0.2\n+ HOCHO(1)\n- H2(4)", penwidth=3.7536269933534743]; +"CO2(9)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="3.6e-08\n+ HOCHO(1)", penwidth=1.4627966491004998]; +"CO(8)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="2.0e-03\n+ OH(5)\n- H(3)", 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z#D`I~$LA^i;9l@{{*IFj0x)Bhu3ckTk=rJiA9`lgth-;QY{cuT+F>3+r>+?|kn)3?EN{lO??cMw?Z9c{22zq^gzuj}&Q2J~+O_K>G8rBlX** zs(MQtc(*4&bZ{?C3(9nsMb%21=gVPIkfNny(7k@Nq)v8%gg~cYHVNAwu-?z$iN4e> z_5QS2$Q(b0U*2QC4yypXzJQ8d-~H)hs%Oes_w3mpa*53KKM(zQFLA$fsHx=yd8v*6 zp+K50RI`7fLHwSgTQxwsL~)qV>)Pz}S~{Rg)oj4XYx)`{Cha*}&EL1hx?aj=%or*m zp^A$&Hq(|g-5>)I5rGQ}+C@(h?9WU?qm*ocgz-Y&BeOixdn5&e292*)deAy;f>9YQ zLX3baq$hvw=Nn&PGhxE(5hMNTyPW&@4MlL_Lc1M0rsn4BK@cg-t6Wko%&xp%nbjFj zRp@hQ)7JyP(RM=KMp}k6Eoj!T<~sB%eVjk#Zy%q1&Xpr zG^4Af_P^i!zk${N`2^V@0ihR(jzwnuV^{xwKkDzmJ)=j4tXgXSSNInbZ5*xhth^%r E53azaHvj+t literal 0 HcmV?d00001 From 1c503967130452208f1e06b70d71d1c64bce2663 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 25 Oct 2023 22:14:29 +0300 Subject: [PATCH 15/17] Added copy_model() to common --- tests/common.py | 23 ++++++++++++++++++++++- 1 file changed, 22 insertions(+), 1 deletion(-) diff --git a/tests/common.py b/tests/common.py index 6a68f359..57046196 100644 --- a/tests/common.py +++ b/tests/common.py @@ -2,8 +2,9 @@ t3 tests common module """ -import os from typing import Optional +import os +import shutil from rmgpy.molecule import Molecule @@ -80,3 +81,23 @@ def almost_equal(a: float, if ratio is not None: return abs(a - b) / abs(a) < ratio return round(abs(a - b), places) == 0 + + +def copy_model(model_path: str, name: str = '') -> str: + """ + Copy a model to a temporary location. + + Args: + model_path (str): The path to the model to copy. + name (str, optional): A unique name for the copied model in addition to "temp_". + + Returns: + str: The path to the copied model. + """ + model_path = os.path.abspath(model_path) + model_name = os.path.basename(model_path) + model_dir = os.path.dirname(model_path) + name = f'{name}_' if name else '' + new_model_path = os.path.join(model_dir, f'temp_{name}' + model_name) + shutil.copyfile(model_path, new_model_path) + return new_model_path From 77026ad6638911f9f152e0484664a907d4685cde Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 25 Oct 2023 23:14:32 +0300 Subject: [PATCH 16/17] Added the fix_cantera module To automatically solve issues in RMG-generated Cantera files such as duplicate reaction issues --- t3/utils/fix_cantera.py | 149 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 149 insertions(+) create mode 100644 t3/utils/fix_cantera.py diff --git a/t3/utils/fix_cantera.py b/t3/utils/fix_cantera.py new file mode 100644 index 00000000..99e61e9b --- /dev/null +++ b/t3/utils/fix_cantera.py @@ -0,0 +1,149 @@ +""" +t3 utils fix_cantera module +A module to automatically fix issues with RMG-generated Cantera files, mainly resolving mislabeled duplicate reactions. +""" +import os + +from typing import List, Optional + +import shutil +import time +import traceback + +import cantera as ct + +from arc.common import read_yaml_file, save_yaml_file + + +def get_traceback(model_path: str) -> Optional[str]: + """ + Try loading the Cantera model and return the traceback if it fails. + + Args: + model_path (str): The path to the cantera YAML model file. + + Returns: + Optional[str]: The traceback if the model fails to load. + """ + tb = None + try: + ct.Solution(model_path) + except ct.CanteraError: + tb = traceback.format_exc() + return tb + + +def fix_cantera(model_path: str): + """ + Fix a Cantera model that has incorrectly marked duplicate reactions. + Creates a backup copy of the Cantera model and fixes the content of the original file in place. + + Args: + model_path (str): The path to the cantera YAML model file. + + Returns: + bool: Whether the model was fixed. + """ + shutil.copyfile(model_path, model_path + '.bak') + done, fixed = False, False + counter = 0 + while not done and counter < 1000: + counter += 1 + tb = get_traceback(model_path) + if tb is None: + done = True + break + else: + if 'Undeclared duplicate reactions detected' in tb: + fix_undeclared_duplicate_reactions(model_path, tb) + fixed = True + elif 'No duplicate found for declared duplicate reaction' in tb: + fix_no_duplicate_found(model_path, tb) + fixed = True + else: + print(f'Could not fix {model_path}:\n\n{tb}') + break + time.sleep(1) + if fixed: + print(f'Fixing Cantera model {model_path} (and creating a backup copy with a .bak extension).') + else: + os.remove(model_path + '.bak') + return done + + +def fix_undeclared_duplicate_reactions(model_path: str, tb: str): + """ + Fix a Cantera model that has undeclared duplicate reactions. + + Args: + model_path (str): The path to the cantera YAML model file. + tb (str): The traceback. + """ + content = read_yaml_file(model_path) + rxns = get_dup_rxn_indices(tb) + print(f'Marking reactions {", ".join([str(r) for r in rxns])} as duplicate.') + for i in rxns: + content['reactions'][i - 1]['duplicate'] = True + save_yaml_file(model_path, content) + + +def fix_no_duplicate_found(model_path: str, tb: str): + """ + Fix a Cantera model that has a reaction marked as duplicate by mistake with no other duplicate reaction. + + Args: + model_path (str): The path to the cantera YAML model file. + tb (str): The traceback. + """ + content = read_yaml_file(model_path) + rxns = get_mistakenly_marked_dup_rxns(tb) + for i in rxns: + if 'duplicate' in content['reactions'][i].keys(): + print(f'Marking reaction {i} as non-duplicate.') + del content['reactions'][i]['duplicate'] + save_yaml_file(model_path, content) + + +def get_dup_rxn_indices(tb: str) -> List[int]: + """ + Get the duplicate reactions from the traceback. + + Args: + tb (str): The traceback. + + Returns: + List[int]: The reactions indices. + """ + rxns = list() + if tb is None: + return rxns + lines = tb.split('\n') + read = False + for line in lines: + if 'Undeclared duplicate reactions detected:' in line: + read = True + if '| Line |' in line: + break + if read and 'Reaction' in line: + rxns.append(int(line.split()[1].split(':')[0])) + return rxns + + +def get_mistakenly_marked_dup_rxns(tb: str) -> List[int]: + """ + Get the duplicate reactions from the traceback. + + Args: + tb (str): The traceback. + + Returns: + List[int]: The reactions indices. + """ + rxns = list() + if tb is None: + return rxns + lines = tb.split('\n') + for line in lines: + if 'No duplicate found for declared duplicate reaction number' in line: + rxns.append(int(line.split()[8])) + return rxns From d60fa5979146108c47844cab59857599ad3b336d Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 8 Nov 2023 14:13:10 +0200 Subject: [PATCH 17/17] Tests: fix_cantera --- tests/data/models/dups/1.yaml | 101 + tests/data/models/dups/2.yaml | 162 + tests/data/models/dups/NH3.yaml | 7891 +++++++++++++++++++++++++++++++ tests/test_fix_cantera.py | 170 + 4 files changed, 8324 insertions(+) create mode 100644 tests/data/models/dups/1.yaml create mode 100644 tests/data/models/dups/2.yaml create mode 100644 tests/data/models/dups/NH3.yaml create mode 100644 tests/test_fix_cantera.py diff --git a/tests/data/models/dups/1.yaml b/tests/data/models/dups/1.yaml new file mode 100644 index 00000000..3c7e617a --- /dev/null +++ b/tests/data/models/dups/1.yaml @@ -0,0 +1,101 @@ +generator: ck2yaml +input-files: [chem_annotated.inp, tran.dat] +cantera-version: 2.6.0 +date: Mon, 16 Oct 2023 09:32:11 +0300 + +units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, + X] + species: [HNO(63), HNO(T)(117)] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +elements: +- symbol: Ci + atomic-weight: 13.003 +- symbol: D + atomic-weight: 2.014 +- symbol: Oi + atomic-weight: 17.999 +- symbol: T + atomic-weight: 3.016 +- symbol: X + atomic-weight: 195.083 + +species: +- name: HNO(63) + composition: {H: 1, N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 947.96, 2500.0] + data: + - [4.04892, -2.03371e-03, 9.1381e-06, -7.68952e-09, 2.1349e-12, 1.16828e+04, + 3.72802] + - [2.28668, 5.40271e-03, -2.62961e-06, 5.86811e-10, -4.79003e-14, 1.20169e+04, + 12.1356] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 170.0 + diameter: 3.43 + dipole: 1.62 + rotational-relaxation: 1.0 + note: NOx2018 + note: HNO(63) +- name: HNO(T)(117) + composition: {H: 1, N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 797.95, 2500.0] + data: + - [3.9029, -7.20791e-04, 7.98867e-06, -8.20547e-09, 2.72225e-12, 2.13846e+04, + 5.26094] + - [2.76701, 4.97317e-03, -2.71477e-06, 7.36833e-10, -7.93508e-14, 2.15659e+04, + 10.4846] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 419.116 + diameter: 5.652 + note: Epsilon & sigma estimated with Tc=544.31 K, Pc=43.8 bar (from + Joback method) + note: HNO(T)(117) + +reactions: +- equation: HNO(63) + HNO(63) <=> HNO(T)(117) + HNO(T)(117) # Reaction 515 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-9.899, -2.244e-07, -1.375e-07, -6.452e-08] + - [10.61, -1.791e-08, -1.098e-08, -5.15e-09] + - [0.1084, 5.789e-10, 3.548e-10, 1.665e-10] + - [0.02232, -9.015e-10, -5.526e-10, -2.592e-10] + - [4.458e-03, -6.43e-10, -3.941e-10, -1.849e-10] + - [8.737e-04, -2.09e-10, -1.281e-10, -6.01e-11] + note: |- + Reaction index: Chemkin #515; RMG #1957 + PDep reaction: PDepNetwork #87 + Flux pairs: HNO(63), HNO(T)(117); HNO(63), HNO(T)(117); +- equation: HNO(T)(117) <=> HNO(63) # Reaction 561 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.475, 0.7131, -0.2205, 5.328e-03] + - [-0.1518, 0.1572, 4.48e-04, -0.02016] + - [-0.03783, 0.0323, 5.309e-03, -3.914e-03] + - [-6.146e-03, 2.574e-03, 2.342e-03, -1.251e-05] + - [-2.889e-03, 1.998e-03, 2.569e-04, -8.23e-05] + - [4.209e-04, -9.79e-04, 2.049e-04, 1.623e-04] + note: |- + Reaction index: Chemkin #561; RMG #4867 + PDep reaction: PDepNetwork #470 + Flux pairs: HNO(T)(117), HNO(63); diff --git a/tests/data/models/dups/2.yaml b/tests/data/models/dups/2.yaml new file mode 100644 index 00000000..b229d015 --- /dev/null +++ b/tests/data/models/dups/2.yaml @@ -0,0 +1,162 @@ +generator: ck2yaml +input-files: [chem_annotated.inp, tran.dat] +cantera-version: 2.6.0 +date: Mon, 16 Oct 2023 09:32:11 +0300 + +units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, + X] + species: [N2(2), O2(3), HO2(10), NNH(71), NH2O(93), HNO(T)(117)] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +elements: +- symbol: Ci + atomic-weight: 13.003 +- symbol: D + atomic-weight: 2.014 +- symbol: Oi + atomic-weight: 17.999 +- symbol: T + atomic-weight: 3.016 +- symbol: X + atomic-weight: 195.083 + +species: +- name: N2(2) + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1224.73, 2500.0] + data: + - [3.57917, -9.2269e-04, 2.52013e-06, -1.59938e-09, 3.37289e-13, -1044.86, + 2.81354] + - [2.85431, 1.44431e-03, -3.78377e-07, -2.18841e-11, 1.53369e-14, -867.277, + 6.45765] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: N2(2) +- name: O2(3) + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1087.71, 5000.0] + data: + - [3.53763631, -1.22826882e-03, 5.36756515e-06, -4.93125523e-09, 1.45954081e-12, + -1037.99023, 4.67180007] + - [3.16427597, 1.69453107e-03, -8.00332239e-07, 1.59029251e-10, -1.14890364e-14, + -1048.44704, 6.08300917] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 106.7 + diameter: 3.467 + note: PrimaryTransportLibrary + note: O2(3) +- name: HO2(10) + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 923.9, 5000.0] + data: + - [4.02957148, -2.63999447e-03, 1.52235621e-05, -1.71678812e-08, 6.26772304e-12, + 322.676787, 4.84423889] + - [4.15129844, 1.91151964e-03, -4.1130909e-07, 6.35040525e-11, -4.86454821e-15, + 83.4346007, 3.0935982] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: NOx2018 + note: HO2(10) +- name: NNH(71) + composition: {H: 1, N: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 876.56, 2500.0] + data: + - [3.95201, -1.12385e-03, 8.04654e-06, -7.44027e-09, 2.23831e-12, 2.87903e+04, + 4.48518] + - [2.59685, 5.05955e-03, -2.53369e-06, 6.05725e-10, -5.62358e-14, 2.90279e+04, + 10.8447] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: linear + well-depth: 292.088 + diameter: 3.459 + dipole: 1.858 + polarizability: 2.016 + rotational-relaxation: 1.0 + note: OneDMinN2 + note: NNH(71) +- name: NH2O(93) + composition: {H: 2, N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 914.76, 2500.0] + data: + - [4.07928, 2.27378e-03, 4.54857e-06, -4.93461e-09, 1.48515e-12, 6359.36, + 3.76557] + - [2.98935, 7.03992e-03, -3.26708e-06, 7.61529e-10, -7.16286e-14, 6558.76, + 8.92673] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 116.7 + diameter: 3.492 + rotational-relaxation: 1.0 + note: NOx2018 + note: NH2O(93) +- name: HNO(T)(117) + composition: {H: 1, N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 797.95, 2500.0] + data: + - [3.9029, -7.20791e-04, 7.98867e-06, -8.20547e-09, 2.72225e-12, 2.13846e+04, + 5.26094] + - [2.76701, 4.97317e-03, -2.71477e-06, 7.36833e-10, -7.93508e-14, 2.15659e+04, + 10.4846] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 419.116 + diameter: 5.652 + note: Epsilon & sigma estimated with Tc=544.31 K, Pc=43.8 bar (from + Joback method) + note: HNO(T)(117) + +reactions: +- equation: O2(3) + NH2O(93) <=> HO2(10) + HNO(T)(117) # Reaction 503 + duplicate: true + rate-constant: {A: 4429.0, b: 2.578, Ea: 29.877} + note: |- + Reaction index: Chemkin #503; RMG #340 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HO2(10); NH2O(93), HNO(T)(117); +- equation: HNO(T)(117) + NNH(71) <=> N2(2) + NH2O(93) # Reaction 504 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #504; RMG #1830 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), NH2O(93); NNH(71), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C diff --git a/tests/data/models/dups/NH3.yaml b/tests/data/models/dups/NH3.yaml new file mode 100644 index 00000000..b1a2b903 --- /dev/null +++ b/tests/data/models/dups/NH3.yaml @@ -0,0 +1,7891 @@ +generator: ck2yaml +input-files: [chem_annotated.inp, tran.dat] +cantera-version: 2.6.0 +date: Mon, 16 Oct 2023 09:32:11 +0300 + +units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, + X] + species: [Ar, Ne, NH3(1), N2(2), O2(3), H2(4), H(5), OH(7), O(8), H2O(9), + HO2(10), H2O2(11), O3(12), N2H3(15), NH2(16), N2H2(17), H2NN(S)(18), + N2H4(22), N(27), NO(28), NH(37), N2O(59), NO2(60), HNO(63), HNNO(70), + NNH(71), NH(S)(72), NH2NO(73), HNO2(74), HNOH(76), HONO(77), ONONO2(78), + NO3(79), HNO3(80), N2H3O(81), N2O4(82), N2O3(85), NH2O(93), NH2OH(94), + H2NNO2(98), H2NONO(99), HNO(T)(117), NH2OOH(133), HONHOO(136), HONHO(221), + 'NO[O](227)', '[NH]OO(236)', NON(239), N2O2(274), 'O1O[N]1(277)', H2N2O2(289), + 'NNO[O](309)', 'N[N]O(355)', 'O[N]O(449)'] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +elements: +- symbol: Ci + atomic-weight: 13.003 +- symbol: D + atomic-weight: 2.014 +- symbol: Oi + atomic-weight: 17.999 +- symbol: T + atomic-weight: 3.016 +- symbol: X + atomic-weight: 195.083 + +species: +- name: Ar + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4879.8, 5000.0] + data: + - [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, 1.86626471e-22, + -745.0, 4.36630363] + - [4.28461071, -1.45494649e-03, 4.44804306e-07, -6.04359642e-11, 3.07921551e-15, + -2496.12545, -7.08185419] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: atom + well-depth: 136.5 + diameter: 3.33 + note: NOx2018 + note: Ar +- name: Ne + composition: {Ne: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 148.6 + diameter: 3.758 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: Ne +- name: NH3(1) + composition: {H: 3, N: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 951.01, 2500.0] + data: + - [4.02402, -1.71864e-03, 1.05396e-05, -8.56127e-09, 2.31612e-12, -6679.15, + 0.316593] + - [2.1289, 6.25227e-03, -2.03265e-06, 2.51927e-10, -6.70266e-16, -6318.69, + 9.36423] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 481.0 + diameter: 2.92 + dipole: 1.47 + rotational-relaxation: 10.0 + note: NOx2018 + note: NH3(1) +- name: N2(2) + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1224.73, 2500.0] + data: + - [3.57917, -9.2269e-04, 2.52013e-06, -1.59938e-09, 3.37289e-13, -1044.86, + 2.81354] + - [2.85431, 1.44431e-03, -3.78377e-07, -2.18841e-11, 1.53369e-14, -867.277, + 6.45765] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: N2(2) +- name: O2(3) + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1087.71, 5000.0] + data: + - [3.53763631, -1.22826882e-03, 5.36756515e-06, -4.93125523e-09, 1.45954081e-12, + -1037.99023, 4.67180007] + - [3.16427597, 1.69453107e-03, -8.00332239e-07, 1.59029251e-10, -1.14890364e-14, + -1048.44704, 6.08300917] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 106.7 + diameter: 3.467 + note: PrimaryTransportLibrary + note: O2(3) +- name: H2(4) + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1962.84, 5000.0] + data: + - [3.42253716, 2.8665159e-04, -4.14674932e-07, 4.27551304e-10, -9.38127072e-14, + -1029.78489, -3.86364656] + - [2.74221074, 5.79509424e-04, 1.97216825e-07, -6.4112276e-11, 4.96023705e-15, + -552.051467, 0.413960148] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 59.7 + diameter: 2.833 + note: PrimaryTransportLibrary + note: H2(4) +- name: H(5) + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4879.8, 5000.0] + data: + - [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, 1.86626471e-22, + 2.54727081e+04, -0.459566249] + - [4.28461071, -1.45494649e-03, 4.44804306e-07, -6.04359642e-11, 3.07921551e-15, + 2.37215827e+04, -11.9077241] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 + note: NOx2018 + note: H(5) +- name: OH(7) + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1005.24, 5000.0] + data: + - [3.48579435, 1.33398496e-03, -4.70049268e-06, 5.64387033e-09, -2.06321009e-12, + 3411.95709, 1.99788208] + - [2.88225869, 1.03867746e-03, -2.35645912e-07, 1.40215423e-11, 6.34697142e-16, + 3669.55747, 5.59049786] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 + note: NOx2018 + note: OH(7) +- name: O(8) + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4879.8, 5000.0] + data: + - [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, 1.86626471e-22, + 2.92267216e+04, 5.1110677] + - [4.28461071, -1.45494649e-03, 4.44804306e-07, -6.04359642e-11, 3.07921551e-15, + 2.74755961e+04, -6.33709012] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 + note: NOx2018 + note: O(8) +- name: H2O(9) + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1281.42, 5000.0] + data: + - [3.99882057, -5.54836321e-04, 2.76775546e-06, -1.55666129e-09, 3.023337e-13, + -3.02745569e+04, -0.0308963551] + - [3.19560815, 1.95239236e-03, -1.67113724e-07, -2.97949219e-11, 4.45148158e-15, + -3.00687041e+04, 4.04332009] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: nonlinear + well-depth: 809.102 + diameter: 2.641 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: H2O(9) +- name: HO2(10) + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 923.9, 5000.0] + data: + - [4.02957148, -2.63999447e-03, 1.52235621e-05, -1.71678812e-08, 6.26772304e-12, + 322.676787, 4.84423889] + - [4.15129844, 1.91151964e-03, -4.1130909e-07, 6.35040525e-11, -4.86454821e-15, + 83.4346007, 3.0935982] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: NOx2018 + note: HO2(10) +- name: H2O2(11) + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 923.28, 5000.0] + data: + - [3.72866433, 4.13384648e-03, 5.67470353e-06, -1.01861897e-08, 4.2859484e-12, + -1.76963957e+04, 5.35913619] + - [4.95153547, 3.54226732e-03, -1.01038904e-06, 1.61937599e-10, -1.10205884e-14, + -1.81228012e+04, -1.5292173] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: nonlinear + well-depth: 289.3 + diameter: 4.196 + note: PrimaryTransportLibrary + note: H2O2(11) +- name: O3(12) + composition: {O: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 5000.0] + data: + - [2.46261, 9.58278e-03, -7.08736e-06, 1.36337e-09, 2.96965e-13, 1.60615e+04, + 12.1419] + - [5.42937, 1.82038e-03, -7.70561e-07, 1.49929e-10, -1.07556e-14, 1.52353e+04, + -3.26639] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: nonlinear + well-depth: 180.0 + diameter: 4.1 + rotational-relaxation: 2.0 + note: NOx2018 + note: O3(12) +- name: N2H3(15) + composition: {H: 3, N: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 873.92, 2500.0] + data: + - [2.47038, 0.0102435, -2.24638e-06, -2.64392e-09, 1.4641e-12, 2.58044e+04, + 11.5301] + - [2.54231, 0.0110855, -5.70177e-06, 1.5255e-09, -1.67308e-13, 2.57471e+04, + 10.9369] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 327.797 + diameter: 3.595 + dipole: 2.254 + polarizability: 2.772 + rotational-relaxation: 1.0 + note: OneDMinN2 + note: N2H3(15) +- name: NH2(16) + composition: {H: 2, N: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1159.03, 2500.0] + data: + - [4.17563, -1.69104e-03, 5.10754e-06, -3.25458e-09, 7.05524e-13, 2.1166e+04, + -0.0947707] + - [2.96198, 2.49753e-03, -3.13356e-07, -1.36462e-10, 3.29417e-14, 2.14473e+04, + 5.93948] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 80.0 + diameter: 2.65 + polarizability: 2.26 + rotational-relaxation: 4.0 + note: NOx2018 + note: NH2(16) +- name: N2H2(17) + composition: {H: 2, N: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 858.61, 2500.0] + data: + - [3.90363, -2.77548e-03, 1.71597e-05, -1.59688e-08, 4.88596e-12, 2.28898e+04, + 4.17493] + - [1.18583, 9.886e-03, -4.96016e-06, 1.20622e-09, -1.14888e-13, 2.33565e+04, + 16.8724] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 323.008 + diameter: 3.531 + polarizability: 2.297 + rotational-relaxation: 1.0 + note: OneDMinN2 + note: N2H2(17) +- name: H2NN(S)(18) + composition: {H: 2, N: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 830.38, 2500.0] + data: + - [3.81477, -1.87204e-03, 1.62016e-05, -1.58152e-08, 5.01782e-12, 3.49692e+04, + 4.44255] + - [1.36937, 9.90746e-03, -5.07663e-06, 1.26764e-09, -1.25188e-13, 3.53753e+04, + 15.7857] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 387.557 + diameter: 3.467 + dipole: 3.507 + polarizability: 2.349 + rotational-relaxation: 1.0 + note: OneDMinN2 + note: H2NN(S)(18) +- name: N2H4(22) + composition: {H: 4, N: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 867.23, 2500.0] + data: + - [2.35889, 0.0117876, 7.52133e-07, -7.2024e-09, 3.25471e-12, 1.05147e+04, + 11.6062] + - [2.1854, 0.0146696, -7.83336e-06, 2.16554e-09, -2.43776e-13, 1.04665e+04, + 11.9671] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 344.722 + diameter: 3.617 + polarizability: 2.799 + rotational-relaxation: 1.0 + note: OneDMinN2 + note: N2H4(22) +- name: N(27) + composition: {N: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 2023.39, 2500.0] + data: + - [2.5, 4.40191e-13, -7.53247e-16, 5.07597e-19, -1.16114e-22, 5.60766e+04, + 4.17947] + - [2.5, 1.12586e-09, -7.88843e-13, 2.44938e-16, -2.84351e-20, 5.60766e+04, + 4.17947] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: atom + well-depth: 71.4 + diameter: 3.298 + note: NOx2018 + note: N(27) +- name: NO(28) + composition: {N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1010.73, 2500.0] + data: + - [3.54726, -9.76042e-04, 3.57791e-06, -2.83595e-09, 7.41777e-13, 9921.79, + 4.62453] + - [2.75583, 2.15604e-03, -1.07029e-06, 2.29919e-10, -1.6545e-14, 1.00818e+04, + 8.45118] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: linear + well-depth: 139.32 + diameter: 3.339 + dipole: 0.2 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: NOx2018 + note: NO(28) +- name: NH(37) + composition: {H: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1018.46, 2500.0] + data: + - [3.60703, -5.82915e-04, 7.15283e-07, 1.58499e-10, -1.95045e-13, 4.20969e+04, + 1.34837] + - [3.35047, -8.48743e-05, 7.32289e-07, -3.43917e-10, 4.88775e-14, 4.21756e+04, + 2.72055] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.65 + rotational-relaxation: 4.0 + note: NOx2018 + note: NH(37) +- name: N2O(59) + composition: {N: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 976.08, 2500.0] + data: + - [2.88531, 6.50141e-03, -2.19165e-06, -1.53978e-09, 9.4506e-13, 8807.19, + 8.1661] + - [3.16789, 6.67343e-03, -4.49998e-06, 1.43287e-09, -1.73879e-13, 8688.67, + 6.48507] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: linear + well-depth: 232.4 + diameter: 3.828 + dipole: 0.2 + rotational-relaxation: 1.0 + note: NOx2018 + note: N2O(59) +- name: NO2(60) + composition: {N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 882.31, 2500.0] + data: + - [3.44844, 2.26387e-03, 6.15116e-06, -9.07133e-09, 3.4916e-12, 2931.62, + 8.34207] + - [2.86852, 6.76166e-03, -4.67235e-06, 1.50729e-09, -1.85984e-13, 2961.22, + 10.6551] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 333.59 + diameter: 3.852 + dipole: 0.4 + rotational-relaxation: 1.0 + note: NOx2018 + note: NO2(60) +- name: HNO(63) + composition: {H: 1, N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 947.96, 2500.0] + data: + - [4.04892, -2.03371e-03, 9.1381e-06, -7.68952e-09, 2.1349e-12, 1.16828e+04, + 3.72802] + - [2.28668, 5.40271e-03, -2.62961e-06, 5.86811e-10, -4.79003e-14, 1.20169e+04, + 12.1356] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 170.0 + diameter: 3.43 + dipole: 1.62 + rotational-relaxation: 1.0 + note: NOx2018 + note: HNO(63) +- name: HNNO(70) + composition: {H: 1, N: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 856.03, 2500.0] + data: + - [3.22652, 1.93049e-03, 1.7626e-05, -2.24845e-08, 8.32227e-12, 2.38513e+04, + 10.2175] + - [1.17257, 0.0145893, -9.91965e-06, 3.14513e-09, -3.82762e-13, 2.40908e+04, + 19.1523] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 232.4 + diameter: 3.828 + rotational-relaxation: 1.0 + note: NOx2018 + note: HNNO(70) +- name: NNH(71) + composition: {H: 1, N: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 876.56, 2500.0] + data: + - [3.95201, -1.12385e-03, 8.04654e-06, -7.44027e-09, 2.23831e-12, 2.87903e+04, + 4.48518] + - [2.59685, 5.05955e-03, -2.53369e-06, 6.05725e-10, -5.62358e-14, 2.90279e+04, + 10.8447] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: linear + well-depth: 292.088 + diameter: 3.459 + dipole: 1.858 + polarizability: 2.016 + rotational-relaxation: 1.0 + note: OneDMinN2 + note: NNH(71) +- name: NH(S)(72) + composition: {H: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1016.57, 2500.0] + data: + - [3.60037, -5.34387e-04, 6.06544e-07, 2.40431e-10, -2.16168e-13, 6.02106e+04, + 0.274904] + - [3.37342, -1.44347e-04, 7.73144e-07, -3.55512e-10, 5.00787e-14, 6.02827e+04, + 1.50133] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.65 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: NH(S)(72) +- name: NH2NO(73) + composition: {H: 2, N: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1332.32, 2500.0] + data: + - [3.45286, 0.0131475, -9.05272e-06, 3.31346e-09, -5.10648e-13, 7614.76, + 8.05399] + - [4.60865, 9.67739e-03, -5.14586e-06, 1.35852e-09, -1.43812e-13, 7306.78, + 2.14637] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 237.1 + diameter: 5.118 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: NH2NO(73) +- name: HNO2(74) + composition: {H: 1, N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 839.37, 2500.0] + data: + - [3.36352, 1.17404e-03, 1.61593e-05, -2.00675e-08, 7.42513e-12, -6392.77, + 8.58965] + - [1.53117, 0.0122918, -7.97211e-06, 2.485e-09, -3.00495e-13, -6169.21, + 16.6082] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 350.0 + diameter: 3.95 + dipole: 1.639 + rotational-relaxation: 1.0 + note: NOx2018 + note: HNO2(74) +- name: HNOH(76) + composition: {H: 2, N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 839.26, 2500.0] + data: + - [3.07284, 4.42232e-03, 5.37198e-06, -8.99621e-09, 3.6302e-12, 1.02127e+04, + 9.07206] + - [2.59974, 8.35128e-03, -4.64222e-06, 1.33526e-09, -1.55318e-13, 1.02331e+04, + 10.9204] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 116.7 + diameter: 3.492 + rotational-relaxation: 1.0 + note: NOx2018 + note: HNOH(76) +- name: HONO(77) + composition: {H: 1, N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 948.02, 2500.0] + data: + - [1.95928, 0.0165219, -1.86802e-05, 1.12647e-08, -2.76569e-12, -1.06887e+04, + 14.5546] + - [4.053, 7.68787e-03, -4.70275e-06, 1.43554e-09, -1.7367e-13, -1.10857e+04, + 4.56542] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 350.0 + diameter: 3.95 + dipole: 1.639 + rotational-relaxation: 1.0 + note: NOx2018 + note: HONO(77) +- name: ONONO2(78) + composition: {N: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [298.0, 958.43, 2500.0] + data: + - [5.19485, 0.0183156, -1.07462e-05, -2.2203e-10, 1.56645e-12, 2592.18, + 6.65451] + - [7.28082, 0.0134838, -9.24703e-06, 2.95239e-09, -3.61617e-13, 2014.4, + -4.24875] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: ONONO2(78) +- name: NO3(79) + composition: {N: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1046.36, 2500.0] + data: + - [2.4283, 0.0165038, -1.45483e-05, 5.41129e-09, -5.80254e-13, 7578.48, + 12.7513] + - [5.14525, 8.33799e-03, -6.02541e-06, 2.00922e-09, -2.51978e-13, 6888.35, + -1.06038] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 400.0 + diameter: 4.2 + dipole: 0.2 + rotational-relaxation: 1.0 + note: NOx2018 + note: NO3(79) +- name: HNO3(80) + composition: {H: 1, N: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1138.23, 2500.0] + data: + - [0.575295, 0.0267557, -2.74413e-05, 1.39498e-08, -2.82692e-12, -1.72817e+04, + 21.916] + - [4.84502, 0.0117508, -7.66705e-06, 2.36787e-09, -2.83044e-13, -1.82537e+04, + 0.764279] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 400.0 + diameter: 4.2 + dipole: 0.2 + rotational-relaxation: 1.0 + note: NOx2018 + note: HNO3(80) +- name: N2H3O(81) + composition: {H: 3, N: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 962.4, 2500.0] + data: + - [2.61874, 0.0151368, -3.93849e-06, -4.15926e-09, 2.28086e-12, 1.64721e+04, + 14.1009] + - [2.931, 0.0165316, -1.03091e-05, 3.1609e-09, -3.75867e-13, 1.62873e+04, + 11.9586] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 237.1 + diameter: 5.118 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: N2H3O(81) +- name: N2O4(82) + composition: {N: 2, O: 4} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1084.54, 2500.0] + data: + - [2.9869, 0.0298811, -3.15564e-05, 1.65055e-08, -3.46588e-12, -658.459, + 11.8976] + - [7.25107, 0.0141542, -9.80502e-06, 3.13503e-09, -3.8386e-13, -1583.4, + -9.02068] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: N2O4(82) +- name: N2O3(85) + composition: {N: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1009.43, 2500.0] + data: + - [5.00769, 0.0152729, -1.237e-05, 3.97118e-09, -2.18399e-13, 8297.22, + 3.71118] + - [7.15172, 8.91867e-03, -6.11032e-06, 1.93899e-09, -2.35681e-13, 7755.25, + -7.19314] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 341.1 + diameter: 5.784 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: N2O3(85) +- name: NH2O(93) + composition: {H: 2, N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 914.76, 2500.0] + data: + - [4.07928, 2.27378e-03, 4.54857e-06, -4.93461e-09, 1.48515e-12, 6359.36, + 3.76557] + - [2.98935, 7.03992e-03, -3.26708e-06, 7.61529e-10, -7.16286e-14, 6558.76, + 8.92673] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 116.7 + diameter: 3.492 + rotational-relaxation: 1.0 + note: NOx2018 + note: NH2O(93) +- name: NH2OH(94) + composition: {H: 3, N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 901.67, 2500.0] + data: + - [2.45498, 9.12211e-03, 5.52546e-06, -1.28325e-08, 5.37895e-12, -6388.42, + 11.3877] + - [2.33175, 0.0137315, -8.90135e-06, 2.83138e-09, -3.49572e-13, -6531.35, + 11.0537] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 116.7 + diameter: 3.492 + rotational-relaxation: 1.0 + note: NOx2018 + note: NH2OH(94) +- name: H2NNO2(98) + composition: {H: 2, N: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1058.83, 2500.0] + data: + - [1.67634, 0.0247611, -2.09598e-05, 8.57821e-09, -1.28769e-12, -696.412, + 16.7862] + - [5.14237, 0.0137643, -8.35169e-06, 2.5102e-09, -2.96596e-13, -1547.94, + -0.688597] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 531.4 + diameter: 4.687 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: H2NNO2(98) +- name: H2NONO(99) + composition: {H: 2, N: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 829.0, 2500.0] + data: + - [3.69674, 0.0260916, -3.41614e-05, 2.4219e-08, -6.95122e-12, 1.00372e+04, + 6.9044] + - [6.8686, 0.0107868, -6.46826e-06, 1.94821e-09, -2.34931e-13, 9511.29, + -7.80306] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 531.4 + diameter: 4.687 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: H2NONO(99) +- name: HNO(T)(117) + composition: {H: 1, N: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 797.95, 2500.0] + data: + - [3.9029, -7.20791e-04, 7.98867e-06, -8.20547e-09, 2.72225e-12, 2.13846e+04, + 5.26094] + - [2.76701, 4.97317e-03, -2.71477e-06, 7.36833e-10, -7.93508e-14, 2.15659e+04, + 10.4846] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 419.116 + diameter: 5.652 + note: Epsilon & sigma estimated with Tc=544.31 K, Pc=43.8 bar (from + Joback method) + note: HNO(T)(117) +- name: NH2OOH(133) + composition: {H: 3, N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1031.66, 2500.0] + data: + - [2.61743, 0.0236206, -2.47082e-05, 1.36895e-08, -3.07366e-12, 9.04537, + 12.8721] + - [5.82677, 0.0111774, -6.61631e-06, 1.99849e-09, -2.40625e-13, -653.149, + -2.71116] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 436.674 + diameter: 5.848 + note: Epsilon & sigma estimated with Tc=567.11 K, Pc=41.2 bar (from + Joback method) + note: NH2OOH(133) +- name: HONHOO(136) + composition: {H: 2, N: 1, O: 3} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1059.15, 2500.0] + data: + - [3.61112, 0.02141, -1.84195e-05, 7.49572e-09, -1.11347e-12, 1.17363e+04, + 10.9168] + - [6.59936, 0.0119468, -7.59809e-06, 2.30869e-09, -2.72541e-13, 1.10011e+04, + -4.15401] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 479.011 + diameter: 6.317 + note: Epsilon & sigma estimated with Tc=622.09 K, Pc=35.86 bar (from + Joback method) + note: HONHOO(136) +- name: HONHO(221) + composition: {H: 2, N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 971.54, 2500.0] + data: + - [3.15375, 0.0124759, -6.22351e-06, -8.25338e-11, 7.51663e-13, -425.23, + 11.4633] + - [3.93071, 0.0109678, -6.5057e-06, 1.90246e-09, -2.2008e-13, -655.996, + 7.32673] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 237.1 + diameter: 5.118 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: HONHO(221) +- name: NO[O](227) + composition: {H: 2, N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 781.35, 2500.0] + data: + - [5.06329, 1.78829e-03, 1.30223e-05, -1.60113e-08, 5.91685e-12, 1.7464e+04, + 3.91391] + - [3.41401, 0.011041, -6.29449e-06, 1.79609e-09, -2.0499e-13, 1.7697e+04, + 11.3057] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 436.674 + diameter: 5.848 + note: Epsilon & sigma estimated with Tc=567.11 K, Pc=41.2 bar (from + Joback method) + note: NO[O](227) +- name: '[NH]OO(236)' + composition: {H: 2, N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 901.99, 2500.0] + data: + - [3.9686, 7.52346e-03, 3.26852e-06, -7.94702e-09, 3.19104e-12, 1.78065e+04, + 8.69494] + - [3.41474, 0.0118862, -7.15742e-06, 2.10233e-09, -2.43815e-13, 1.78288e+04, + 10.8799] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 436.674 + diameter: 5.848 + note: Epsilon & sigma estimated with Tc=567.11 K, Pc=41.2 bar (from + Joback method) + note: '[NH]OO(236)' +- name: NON(239) + composition: {H: 4, N: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1110.21, 2500.0] + data: + - [1.80874, 0.030058, -3.0821e-05, 1.63883e-08, -3.46868e-12, 1.42647e+04, + 14.6239] + - [6.68631, 0.0124862, -7.08202e-06, 2.13462e-09, -2.59313e-13, 1.31815e+04, + -9.41792] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 439.672 + diameter: 5.934 + note: Epsilon & sigma estimated with Tc=571.00 K, Pc=39.71 bar (from + Joback method) + note: NON(239) +- name: N2O2(274) + composition: {N: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 829.99, 2500.0] + data: + - [3.66063, 0.0236523, -4.07459e-05, 3.20989e-08, -9.57389e-12, 1.87466e+04, + 6.81545] + - [8.16, 1.96827e-03, -1.55749e-06, 6.21844e-10, -9.27433e-14, 1.79997e+04, + -14.053] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 531.4 + diameter: 4.687 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: O=NN=O(274) +- name: O1O[N]1(277) + composition: {N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1120.15, 2500.0] + data: + - [2.2074, 0.0124306, -1.4031e-05, 7.58575e-09, -1.60229e-12, 4.13078e+04, + 13.6722] + - [4.5525, 4.05638e-03, -2.81708e-06, 9.11697e-10, -1.12752e-13, 4.07824e+04, + 2.09241] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 392.823 + diameter: 5.426 + note: Epsilon & sigma estimated with Tc=510.16 K, Pc=46.4 bar (from + Joback method) + note: O1O[N]1(277) +- name: H2N2O2(289) + composition: {H: 2, N: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 847.47, 2500.0] + data: + - [4.61618, 0.0204155, -2.21054e-05, 1.38771e-08, -3.71661e-12, 4136.34, + 4.0168] + - [6.40216, 0.0119858, -7.18519e-06, 2.14008e-09, -2.54263e-13, 3833.63, + -4.30397] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 531.4 + diameter: 4.687 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: ONN=O(289) +- name: NNO[O](309) + composition: {H: 3, N: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1127.37, 2500.0] + data: + - [3.17919, 0.021183, -1.41801e-05, 4.69103e-09, -5.69292e-13, 2.66418e+04, + 13.584] + - [4.95718, 0.0160167, -8.82585e-06, 2.42348e-09, -2.65735e-13, 2.61684e+04, + 4.47117] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 478.723 + diameter: 6.388 + note: Epsilon & sigma estimated with Tc=621.72 K, Pc=34.64 bar (from + Joback method) + note: NNO[O](309) +- name: N[N]O(355) + composition: {H: 3, N: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1014.83, 2500.0] + data: + - [1.81948, 0.0227117, -1.62501e-05, 3.7015e-09, 3.93916e-13, 1.52857e+04, + 17.1085] + - [4.82741, 0.0146562, -9.96086e-06, 3.2601e-09, -4.06393e-13, 1.44795e+04, + 1.58854] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 461.8 + diameter: 6.195 + note: Epsilon & sigma estimated with Tc=599.74 K, Pc=36.64 bar (from + Joback method) + note: N[N]O(355) +- name: O[N]O(449) + composition: {H: 2, N: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1121.51, 2500.0] + data: + - [1.95838, 0.0222963, -2.49871e-05, 1.36854e-08, -2.91388e-12, -1458.84, + 16.2336] + - [6.28102, 6.87946e-03, -4.36772e-06, 1.42876e-09, -1.81778e-13, -2428.44, + -5.11647] + note: 'Thermo library: NH3' + transport: + model: gas + geometry: nonlinear + well-depth: 461.753 + diameter: 6.122 + note: Epsilon & sigma estimated with Tc=599.68 K, Pc=37.96 bar (from + Joback method) + note: O[N]O(449) + +reactions: +- equation: O2(3) + O2(3) + H2(4) <=> HO2(10) + HO2(10) # Reaction 1 + rate-constant: {A: 2.0e+17, b: 0.0, Ea: 25.83} + note: |- + Reaction index: Chemkin #1; RMG #46 + Library reaction: primaryH2O2 + Flux pairs: O2(3), HO2(10); H2(4), HO2(10); O2(3), HO2(10); +- equation: HO2(10) + NH2(16) <=> O2(3) + NH3(1) # Reaction 2 + rate-constant: {A: 6.04e+18, b: -1.91, Ea: 0.608} + note: |- + Reaction index: Chemkin #2; RMG #341 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(10), O2(3); NH2(16), NH3(1); +- equation: NO[O](227) <=> O2(3) + NH2(16) # Reaction 3 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [7.722, 0.1726, -0.08569, 0.0261] + - [0.184, -0.1347, 0.06056, -0.01277] + - [-0.1652, -0.01751, 0.013, -6.616e-03] + - [-0.04115, 6.041e-03, -1.195e-03, -9.999e-04] + - [-0.01068, 4.036e-03, -1.919e-03, 5.922e-04] + - [-2.518e-03, 1.011e-03, -6.122e-04, 3.918e-04] + note: |- + Reaction index: Chemkin #3; RMG #1810 + PDep reaction: PDepNetwork #58 + Flux pairs: NO[O](227), O2(3); NO[O](227), NH2(16); +- equation: HO2(10) + HO2(10) <=> O2(3) + H2O2(11) # Reaction 4 + rate-constant: {A: 0.0193, b: 4.12, Ea: -9.857} + note: |- + Reaction index: Chemkin #4; RMG #33 + Library reaction: primaryH2O2 + Flux pairs: HO2(10), H2O2(11); HO2(10), O2(3); +- equation: HO2(10) + NH3(1) <=> H2O2(11) + NH2(16) # Reaction 5 + rate-constant: {A: 0.132333, b: 4.138, Ea: 18.41} + note: |- + Reaction index: Chemkin #5; RMG #414 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(10), H2O2(11); NH3(1), NH2(16); +- equation: NH2(16) + NH2(16) (+M) <=> N2H4(22) (+M) # Reaction 6 + type: falloff + low-P-rate-constant: {A: 1.6e+34, b: -5.49, Ea: 1.987} + high-P-rate-constant: {A: 5.6e+14, b: -0.414, Ea: 0.066} + Troe: {A: 0.31, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {N2(2): 1.0, Ar: 0.5, O2(3): 0.61, NH3(1): 2.93} + note: |- + Reaction index: Chemkin #6; RMG #191 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(16), N2H4(22); NH2(16), N2H4(22); + Reaction library: 'primaryNitrogenLibrary' +- equation: H2O2(11) (+M) <=> OH(7) + OH(7) (+M) # Reaction 7 + type: falloff + low-P-rate-constant: {A: 2.49e+24, b: -2.3, Ea: 48.75} + high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 48.75} + Troe: {A: 0.42, T3: 1.0e+30, T1: 1.0e+30} + efficiencies: {N2(2): 1.5, H2O(9): 7.5, H2O2(11): 7.7, H2(4): 3.7, O2(3): 1.2} + note: |- + Reaction index: Chemkin #7; RMG #23 + Library reaction: primaryH2O2 + Flux pairs: H2O2(11), OH(7); H2O2(11), OH(7); +- equation: O2(3) + H2(4) <=> OH(7) + OH(7) # Reaction 8 + rate-constant: {A: 2.04e+12, b: 0.44, Ea: 69.155} + note: |- + Reaction index: Chemkin #8; RMG #44 + Library reaction: primaryH2O2 + Flux pairs: O2(3), OH(7); H2(4), OH(7); +- equation: HO2(10) + HO2(10) <=> O2(3) + OH(7) + OH(7) # Reaction 9 + rate-constant: {A: 6.41e+17, b: -1.54, Ea: 16.971} + note: |- + Reaction index: Chemkin #9; RMG #50 + Library reaction: primaryH2O2 + Flux pairs: HO2(10), O2(3); HO2(10), OH(7); HO2(10), OH(7); +- equation: HO2(10) + NH2(16) <=> OH(7) + NH2O(93) # Reaction 10 + rate-constant: {A: 2.19e+09, b: 0.791, Ea: -2.838} + note: |- + Reaction index: Chemkin #10; RMG #342 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(10), NH2O(93); NH2(16), OH(7); +- equation: OH(7) + HO2(10) <=> O2(3) + H2O(9) # Reaction 11 + rate-constant: {A: 2.14e+06, b: 1.65, Ea: 2.18} + note: |- + Reaction index: Chemkin #11; RMG #17 + Library reaction: primaryH2O2 + Flux pairs: HO2(10), O2(3); OH(7), H2O(9); +- equation: OH(7) + H2O(9) <=> HO2(10) + H2(4) # Reaction 12 + rate-constant: {A: 7.9e+09, b: 0.43, Ea: 71.7} + note: |- + Reaction index: Chemkin #12; RMG #22 + Library reaction: primaryH2O2 + Flux pairs: H2O(9), HO2(10); OH(7), H2(4); +- equation: OH(7) + H2O2(11) <=> HO2(10) + H2O(9) # Reaction 13 + duplicate: true + rate-constant: {A: 1.74e+12, b: 0.0, Ea: 0.318} + note: |- + Reaction index: Chemkin #13; RMG #27 + Library reaction: primaryH2O2 +- equation: OH(7) + H2O2(11) <=> HO2(10) + H2O(9) # Reaction 14 + duplicate: true + rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7.269} + note: |- + Reaction index: Chemkin #14; RMG #27 + Library reaction: primaryH2O2 +- equation: OH(7) + NH3(1) <=> H2O(9) + NH2(16) # Reaction 15 + rate-constant: {A: 2.0e+06, b: 2.04, Ea: 0.566} + note: |- + Reaction index: Chemkin #15; RMG #255 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(7), H2O(9); NH3(1), NH2(16); +- equation: OH(7) + NH2O(93) <=> NH2OOH(133) # Reaction 16 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.098692 atm, A: 6.07e+24, b: -5.64, Ea: 2.715} + - {P: 0.986923 atm, A: 3.37e+26, b: -5.84, Ea: 2.589} + - {P: 9.869233 atm, A: 2.18e+28, b: -6.07, Ea: 3.036} + - {P: 98.692327 atm, A: 1.98e+29, b: -6.02, Ea: 3.835} + - {P: 296.07698 atm, A: 1.48e+29, b: -5.82, Ea: 4.215} + note: |- + Reaction index: Chemkin #16; RMG #387 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(7), NH2OOH(133); NH2O(93), NH2OOH(133); +- equation: NH2(16) + NH2OOH(133) <=> NO[O](227) + NH3(1) # Reaction 17 + rate-constant: {A: 9.2e+05, b: 1.94, Ea: 2.785} + note: |- + Reaction index: Chemkin #17; RMG #1799 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(133), NO[O](227); NH2(16), NH3(1); + Estimated using template [O_sec;NH2_rad] for rate rule [O/H/NonDeO;NH2_rad] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: HO2(10) + NO[O](227) <=> O2(3) + NH2OOH(133) # Reaction 18 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3.275} + note: |- + Reaction index: Chemkin #18; RMG #1807 + Template reaction: H_Abstraction + Flux pairs: NO[O](227), NH2OOH(133); HO2(10), O2(3); + From training reaction 404 used for Orad_O_H;O_rad/NonDeO + Exact match found for rate rule [Orad_O_H;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction +- equation: HO2(10) + NH2OOH(133) <=> H2O2(11) + NO[O](227) # Reaction 19 + rate-constant: {A: 4.1e+04, b: 2.5, Ea: 10.206} + note: |- + Reaction index: Chemkin #19; RMG #1814 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(133), NO[O](227); HO2(10), H2O2(11); + From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction +- equation: HO2(10) + NH2(16) <=> NH2OOH(133) # Reaction 20 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.58, 0.7688, -0.1201, -3.394e-03] + - [-0.6735, 0.4214, 0.02682, -0.01356] + - [-0.1905, 0.04929, 0.02171, 2.668e-03] + - [-0.0465, -9.647e-04, 2.592e-03, 1.633e-03] + - [-9.408e-03, -2.186e-03, -4.624e-04, 1.275e-04] + - [-9.496e-04, -8.392e-04, -2.789e-04, -5.209e-05] + note: |- + Reaction index: Chemkin #20; RMG #1824 + PDep reaction: PDepNetwork #57 + Flux pairs: HO2(10), NH2OOH(133); NH2(16), NH2OOH(133); +- equation: OH(7) + NH2OOH(133) <=> H2O(9) + NO[O](227) # Reaction 21 + rate-constant: {A: 1.1e+12, b: 0.0, Ea: -0.437} + note: |- + Reaction index: Chemkin #21; RMG #1860 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(133), NO[O](227); OH(7), H2O(9); + From training reaction 206 used for O/H/NonDeO;O_pri_rad + Exact match found for rate rule [O/H/NonDeO;O_pri_rad] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -1.8 to -1.8 kJ/mol. +- equation: O2(3) + NH2(16) <=> OH(7) + HNO(63) # Reaction 22 + rate-constant: {A: 0.029, b: 3.764, Ea: 18.185} + note: |- + Reaction index: Chemkin #22; RMG #237 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HNO(63); NH2(16), OH(7); +- equation: HO2(10) + NH2(16) <=> HNO(63) + H2O(9) # Reaction 23 + rate-constant: {A: 1.02e+12, b: 0.166, Ea: -1.864} + note: |- + Reaction index: Chemkin #23; RMG #338 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(10), HNO(63); NH2(16), H2O(9); +- equation: OH(7) + NH2O(93) <=> HNO(63) + H2O(9) # Reaction 24 + rate-constant: {A: 2.14e+15, b: -0.751, Ea: -0.922} + note: |- + Reaction index: Chemkin #24; RMG #386 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2O(93), HNO(63); OH(7), H2O(9); +- equation: NH2(16) + NH2O(93) <=> HNO(63) + NH3(1) # Reaction 25 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: -0.58} + note: |- + Reaction index: Chemkin #25; RMG #389 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2O(93), HNO(63); NH2(16), NH3(1); +- equation: HO2(10) + HNO(63) <=> O2(3) + NH2O(93) # Reaction 26 + rate-constant: {A: 4.47159e-03, b: 3.944, Ea: 4.336} + note: |- + Reaction index: Chemkin #26; RMG #449 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(10), O2(3); HNO(63), NH2O(93); +- equation: HO2(10) + NH2O(93) <=> HNO(63) + H2O2(11) # Reaction 27 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: -1.6} + note: |- + Reaction index: Chemkin #27; RMG #1040 + Library reaction: NOx2018 + Flux pairs: HO2(10), H2O2(11); NH2O(93), HNO(63); +- equation: NO[O](227) <=> OH(7) + HNO(63) # Reaction 28 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [0.168, 1.059, -0.1431, -0.01336] + - [5.782, 0.1835, 0.05175, -2.132e-03] + - [-0.03591, 0.01015, 5.21e-03, 1.896e-03] + - [-7.848e-03, 1.701e-03, 4.643e-04, 8.325e-05] + - [-4.019e-03, 1.63e-03, 3.472e-04, -4.136e-05] + - [-1.567e-03, 4.577e-04, 1.262e-04, 9.969e-06] + note: |- + Reaction index: Chemkin #28; RMG #1813 + PDep reaction: PDepNetwork #58 + Flux pairs: NO[O](227), OH(7); NO[O](227), HNO(63); +- equation: NH2O(93) + NO[O](227) <=> HNO(63) + NH2OOH(133) # Reaction 29 + rate-constant: {A: 5.8e+04, b: 2.69, Ea: 0.037} + note: |- + Reaction index: Chemkin #29; RMG #1839 + Template reaction: Disproportionation + Flux pairs: NH2O(93), HNO(63); NO[O](227), NH2OOH(133); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N + Multiplied by reaction path degeneracy 2.0 +- equation: H(5) + H(5) + M <=> H2(4) + M # Reaction 30 + type: three-body + rate-constant: {A: 7.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {Ar: 0.0, N2(2): 0.0, H(5): 0.0, H2(4): 0.0, O2(3): 0.0, + H2O(9): 14.3} + note: |- + Reaction index: Chemkin #30; RMG #1 + Library reaction: primaryH2O2 + Flux pairs: H(5), H2(4); H(5), H2(4); +- equation: O2(3) + H(5) + H(5) <=> O2(3) + H2(4) # Reaction 31 + rate-constant: {A: 8.8e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #31; RMG #2 + Library reaction: primaryH2O2 + Flux pairs: O2(3), O2(3); H(5), H2(4); H(5), H2(4); +- equation: Ar + H2(4) <=> Ar + H(5) + H(5) # Reaction 32 + rate-constant: {A: 5.84e+18, b: -1.1, Ea: 104.38} + note: |- + Reaction index: Chemkin #32; RMG #3 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H(5); Ar, Ar; Ar, H(5); +- equation: H(5) + H(5) + H2(4) <=> H2(4) + H2(4) # Reaction 33 + rate-constant: {A: 1.0e+17, b: -0.6, Ea: 0.0} + note: |- + Reaction index: Chemkin #33; RMG #5 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H2(4); H(5), H2(4); H(5), H2(4); +- equation: N2(2) + H(5) + H(5) <=> N2(2) + H2(4) # Reaction 34 + rate-constant: {A: 5.4e+18, b: -1.3, Ea: 0.0} + note: |- + Reaction index: Chemkin #34; RMG #6 + Library reaction: primaryH2O2 + Flux pairs: N2(2), N2(2); H(5), H2(4); H(5), H2(4); +- equation: H(5) + H(5) + H(5) <=> H(5) + H2(4) # Reaction 35 + rate-constant: {A: 3.2e+15, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #35; RMG #7 + Library reaction: primaryH2O2 + Flux pairs: H(5), H2(4); H(5), H(5); H(5), H(5); +- equation: O2(3) + H(5) + H(5) <=> OH(7) + OH(7) # Reaction 36 + rate-constant: {A: 4.0e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #36; RMG #8 + Library reaction: primaryH2O2 + Flux pairs: O2(3), OH(7); H(5), OH(7); H(5), OH(7); +- equation: H2O(9) + M <=> H(5) + OH(7) + M # Reaction 37 + type: three-body + rate-constant: {A: 6.06e+27, b: -3.312, Ea: 120.77} + efficiencies: {N2(2): 2.0, H2O(9): 0.0, H2(4): 3.0, O2(3): 0.0} + note: |- + Reaction index: Chemkin #37; RMG #11 + Library reaction: primaryH2O2 + Flux pairs: H2O(9), H(5); H2O(9), OH(7); +- equation: H2O(9) + H2O(9) <=> H(5) + OH(7) + H2O(9) # Reaction 38 + rate-constant: {A: 1.0e+26, b: -2.44, Ea: 120.16} + note: |- + Reaction index: Chemkin #38; RMG #12 + Library reaction: primaryH2O2 + Flux pairs: H2O(9), H2O(9); H2O(9), H(5); H2O(9), OH(7); +- equation: O2(3) + H(5) + OH(7) <=> O2(3) + H2O(9) # Reaction 39 + rate-constant: {A: 2.56e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #39; RMG #13 + Library reaction: primaryH2O2 + Flux pairs: O2(3), O2(3); H(5), H2O(9); OH(7), H2O(9); +- equation: O2(3) + H(5) (+M) <=> HO2(10) (+M) # Reaction 40 + type: falloff + low-P-rate-constant: {A: 1.225e+19, b: -1.2, Ea: 0.0} + high-P-rate-constant: {A: 4.66e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.0, T3: 1750.0, T1: 1.0e-10, T2: 1.0e+30} + efficiencies: {H2(4): 1.5, Ar: 0.72, H2O(9): 16.6} + note: |- + Reaction index: Chemkin #40; RMG #14 + Library reaction: primaryH2O2 + Flux pairs: O2(3), HO2(10); H(5), HO2(10); +- equation: H(5) + H2O2(11) <=> HO2(10) + H2(4) # Reaction 41 + rate-constant: {A: 5.02e+06, b: 2.07, Ea: 4.3} + note: |- + Reaction index: Chemkin #41; RMG #24 + Library reaction: primaryH2O2 + Flux pairs: H2O2(11), HO2(10); H(5), H2(4); +- equation: H(5) + H2O2(11) <=> OH(7) + H2O(9) # Reaction 42 + rate-constant: {A: 2.03e+07, b: 2.02, Ea: 2.62} + note: |- + Reaction index: Chemkin #42; RMG #25 + Library reaction: primaryH2O2 + Flux pairs: H2O2(11), H2O(9); H(5), OH(7); +- equation: OH(7) + H2(4) <=> H(5) + H2O(9) # Reaction 43 + rate-constant: {A: 2.14e+08, b: 1.52, Ea: 3.45} + note: |- + Reaction index: Chemkin #43; RMG #29 + Library reaction: primaryH2O2 + Flux pairs: OH(7), H2O(9); H2(4), H(5); +- equation: H(5) + HO2(10) <=> OH(7) + OH(7) # Reaction 44 + rate-constant: {A: 7.079e+13, b: 0.0, Ea: 0.295} + note: |- + Reaction index: Chemkin #44; RMG #31 + Library reaction: primaryH2O2 + Flux pairs: HO2(10), OH(7); H(5), OH(7); +- equation: O2(3) + H2(4) <=> H(5) + HO2(10) # Reaction 45 + rate-constant: {A: 7.4e+05, b: 2.43, Ea: 53.5} + note: |- + Reaction index: Chemkin #45; RMG #32 + Library reaction: primaryH2O2 + Flux pairs: O2(3), HO2(10); H2(4), H(5); +- equation: H(5) + HO2(10) + M <=> H2O2(11) + M # Reaction 46 + type: three-body + rate-constant: {A: 6.0e+14, b: 1.25, Ea: -0.27} + note: |- + Reaction index: Chemkin #46; RMG #48 + Library reaction: primaryH2O2 + Flux pairs: H(5), H2O2(11); HO2(10), H2O2(11); +- equation: H(5) + NH2(16) (+M) <=> NH3(1) (+M) # Reaction 47 + type: falloff + low-P-rate-constant: {A: 3.6e+22, b: -1.76, Ea: 0.0} + high-P-rate-constant: {A: 1.6e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {N2(2): 1.0, Ar: 0.32, O2(3): 0.5, NH3(1): 4.39} + note: |- + Reaction index: Chemkin #47; RMG #178 + Library reaction: primaryNitrogenLibrary + Flux pairs: H(5), NH3(1); NH2(16), NH3(1); +- equation: H(5) + NH3(1) <=> H2(4) + NH2(16) # Reaction 48 + rate-constant: {A: 6.4e+05, b: 2.39, Ea: 10.171} + note: |- + Reaction index: Chemkin #48; RMG #254 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH3(1), NH2(16); H(5), H2(4); +- equation: H(5) + HNO(63) <=> NH2O(93) # Reaction 49 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.009869 atm, A: 5.67e+23, b: -4.59, Ea: 5.69} + - {P: 0.098692 atm, A: 5.69e+25, b: -4.8, Ea: 4.233} + - {P: 0.986923 atm, A: 2.68e+27, b: -4.94, Ea: 4.849} + - {P: 9.869233 atm, A: 2.55e+27, b: -4.63, Ea: 5.539} + - {P: 98.692327 atm, A: 4.84e+25, b: -3.87, Ea: 5.867} + note: |- + Reaction index: Chemkin #49; RMG #475 + Library reaction: primaryNitrogenLibrary + Flux pairs: H(5), NH2O(93); HNO(63), NH2O(93); +- equation: H(5) + NH2O(93) <=> HNO(63) + H2(4) # Reaction 50 + rate-constant: {A: 3.0e+07, b: 2.0, Ea: 2.0} + note: |- + Reaction index: Chemkin #50; RMG #1037 + Library reaction: NOx2018 + Flux pairs: NH2O(93), HNO(63); H(5), H2(4); +- equation: H(5) + NH2O(93) <=> OH(7) + NH2(16) # Reaction 51 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #51; RMG #1038 + Library reaction: NOx2018 + Flux pairs: NH2O(93), OH(7); H(5), NH2(16); +- equation: H(5) + N2H4(22) <=> NH2(16) + NH3(1) # Reaction 52 + rate-constant: {A: 2.3e+05, b: 1.42, Ea: 8.202} + note: |- + Reaction index: Chemkin #52; RMG #1070 + Library reaction: NOx2018 + Flux pairs: N2H4(22), NH3(1); H(5), NH2(16); +- equation: H(5) + NH2OOH(133) <=> H2(4) + NO[O](227) # Reaction 53 + rate-constant: {A: 5.4e+10, b: 0.0, Ea: 1.86} + note: |- + Reaction index: Chemkin #53; RMG #1803 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(133), NO[O](227); H(5), H2(4); + From training reaction 203 used for O/H/NonDeO;H_rad + Exact match found for rate rule [O/H/NonDeO;H_rad] + Euclidian distance = 0 + family: H_Abstraction +- equation: H(5) + NO[O](227) <=> HO2(10) + NH2(16) # Reaction 54 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [13.42, -0.01456, -8.798e-03, -4.021e-03] + - [0.3198, 0.01415, 8.496e-03, 3.837e-03] + - [0.04213, -1.926e-03, -1.118e-03, -4.722e-04] + - [7.775e-03, -6.191e-05, -4.831e-05, -3.119e-05] + - [1.484e-03, -2.191e-05, -1.282e-05, -5.533e-06] + - [2.67e-04, -1.193e-05, -7.277e-06, -3.378e-06] + note: |- + Reaction index: Chemkin #54; RMG #1959 + PDep reaction: PDepNetwork #89 + Flux pairs: NO[O](227), HO2(10); H(5), NH2(16); +- equation: H(5) + NO[O](227) <=> NH2OOH(133) # Reaction 55 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.74, 1.485, -8.901e-03, -4.067e-03] + - [-0.2304, 0.01424, 8.549e-03, 3.86e-03] + - [-0.03932, -1.907e-03, -1.106e-03, -4.661e-04] + - [-6.27e-03, -6.153e-05, -4.805e-05, -3.104e-05] + - [7.189e-04, -2.31e-05, -1.354e-05, -5.874e-06] + - [1.58e-03, -1.256e-05, -7.661e-06, -3.558e-06] + note: |- + Reaction index: Chemkin #55; RMG #1958 + PDep reaction: PDepNetwork #89 + Flux pairs: H(5), NH2OOH(133); NO[O](227), NH2OOH(133); +- equation: HNO(63) + NH2(16) <=> NO(28) + NH3(1) # Reaction 56 + rate-constant: {A: 590.0, b: 2.95, Ea: -3.469} + note: |- + Reaction index: Chemkin #56; RMG #230 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(63), NO(28); NH2(16), NH3(1); +- equation: NO(28) + NH2(16) <=> N2(2) + H2O(9) # Reaction 57 + rate-constant: {A: 2.6e+19, b: -2.369, Ea: 0.87} + note: |- + Reaction index: Chemkin #57; RMG #232 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), H2O(9); NH2(16), N2(2); +- equation: O2(3) + HNO(63) <=> NO(28) + HO2(10) # Reaction 58 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 16.0} + note: |- + Reaction index: Chemkin #58; RMG #339 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HO2(10); HNO(63), NO(28); +- equation: NO(28) + H(5) (+M) <=> HNO(63) (+M) # Reaction 59 + type: falloff + low-P-rate-constant: {A: 2.4e+14, b: 0.206, Ea: -1.55} + high-P-rate-constant: {A: 1.5e+15, b: -0.41, Ea: 0.0} + Troe: {A: 0.82, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} + efficiencies: {N2(2): 1.6} + note: |- + Reaction index: Chemkin #59; RMG #391 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), HNO(63); H(5), HNO(63); + Reaction library: 'primaryNitrogenLibrary' +- equation: NO(28) + NH2O(93) <=> HNO(63) + HNO(63) # Reaction 60 + rate-constant: {A: 0.0176994, b: 4.038, Ea: 20.234} + note: |- + Reaction index: Chemkin #60; RMG #432 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2O(93), HNO(63); NO(28), HNO(63); +- equation: H(5) + HNO(63) <=> NO(28) + H2(4) # Reaction 61 + rate-constant: {A: 1.66e+10, b: 1.18, Ea: -0.446} + note: |- + Reaction index: Chemkin #61; RMG #473 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(63), NO(28); H(5), H2(4); +- equation: NH2O(93) <=> NO(28) + H2(4) # Reaction 62 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.009869 atm, A: 1.57e+27, b: -5.28, Ea: 61.56} + - {P: 0.098692 atm, A: 1.79e+28, b: -5.32, Ea: 63.29} + - {P: 0.986923 atm, A: 1.42e+28, b: -5.05, Ea: 64.35} + - {P: 9.869233 atm, A: 4.66e+26, b: -4.39, Ea: 64.83} + - {P: 98.692327 atm, A: 1.65e+23, b: -3.18, Ea: 64.22} + note: |- + Reaction index: Chemkin #62; RMG #478 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2O(93), NO(28); NH2O(93), H2(4); +- equation: OH(7) + HNO(63) <=> NO(28) + H2O(9) # Reaction 63 + rate-constant: {A: 1.2e+09, b: 1.189, Ea: 0.334} + note: |- + Reaction index: Chemkin #63; RMG #1050 + Library reaction: NOx2018 + Flux pairs: HNO(63), NO(28); OH(7), H2O(9); +- equation: HO2(10) + HNO(63) <=> NO(28) + H2O2(11) # Reaction 64 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1.19} + note: |- + Reaction index: Chemkin #64; RMG #1881 + Template reaction: H_Abstraction + Flux pairs: HO2(10), H2O2(11); HNO(63), NO(28); + Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: HNO(63) + NO[O](227) <=> NO(28) + NH2OOH(133) # Reaction 65 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1.19} + note: |- + Reaction index: Chemkin #65; RMG #1884 + Template reaction: H_Abstraction + Flux pairs: NO[O](227), NH2OOH(133); HNO(63), NO(28); + Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: O(8) + H(5) + M <=> OH(7) + M # Reaction 66 + type: three-body + rate-constant: {A: 6.75e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2O(9): 5.0, H2(4): 2.5, Ar: 0.75, O2(3): 0.0} + note: |- + Reaction index: Chemkin #66; RMG #9 + Library reaction: primaryH2O2 + Flux pairs: O(8), OH(7); H(5), OH(7); +- equation: O(8) + O2(3) + H(5) <=> O2(3) + OH(7) # Reaction 67 + rate-constant: {A: 7.35e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #67; RMG #10 + Library reaction: primaryH2O2 + Flux pairs: O2(3), O2(3); H(5), OH(7); O(8), OH(7); +- equation: O2(3) + H(5) <=> O(8) + OH(7) # Reaction 68 + rate-constant: {A: 1.04e+14, b: 0.0, Ea: 15.286} + note: |- + Reaction index: Chemkin #68; RMG #15 + Library reaction: primaryH2O2 + Flux pairs: O2(3), OH(7); H(5), O(8); +- equation: OH(7) + OH(7) <=> O(8) + H2O(9) # Reaction 69 + rate-constant: {A: 2.668e+06, b: 1.82, Ea: -1.647} + note: |- + Reaction index: Chemkin #69; RMG #16 + Library reaction: primaryH2O2 + Flux pairs: OH(7), H2O(9); OH(7), O(8); +- equation: O(8) + O(8) + M <=> O2(3) + M # Reaction 70 + type: three-body + rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {Ar: 0.0, N2(2): 2.0, NO(28): 2.0, N(27): 2.0, H2O(9): 5.0, + O3(12): 8.0, O(8): 28.8, O2(3): 8.0} + note: |- + Reaction index: Chemkin #70; RMG #18 + Library reaction: primaryH2O2 + Flux pairs: O(8), O2(3); O(8), O2(3); +- equation: Ar + O(8) + O(8) <=> Ar + O2(3) # Reaction 71 + rate-constant: {A: 1.886e+13, b: 0.0, Ea: -1.788} + note: |- + Reaction index: Chemkin #71; RMG #19 + Library reaction: primaryH2O2 + Flux pairs: O(8), O2(3); Ar, Ar; O(8), Ar; +- equation: O(8) + H2O(9) <=> H(5) + HO2(10) # Reaction 72 + rate-constant: {A: 2.2e+08, b: 2.0, Ea: 61.6} + note: |- + Reaction index: Chemkin #72; RMG #21 + Library reaction: primaryH2O2 + Flux pairs: H2O(9), HO2(10); O(8), H(5); +- equation: O(8) + H2O2(11) <=> OH(7) + HO2(10) # Reaction 73 + rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3.97} + note: |- + Reaction index: Chemkin #73; RMG #26 + Library reaction: primaryH2O2 + Flux pairs: H2O2(11), HO2(10); O(8), OH(7); +- equation: O(8) + H2(4) <=> H(5) + OH(7) # Reaction 74 + rate-constant: {A: 5.08e+04, b: 2.67, Ea: 6.292} + note: |- + Reaction index: Chemkin #74; RMG #28 + Library reaction: primaryH2O2 + Flux pairs: O(8), OH(7); H2(4), H(5); +- equation: O(8) + HO2(10) <=> O2(3) + OH(7) # Reaction 75 + rate-constant: {A: 2.85e+10, b: 1.0, Ea: -0.724} + note: |- + Reaction index: Chemkin #75; RMG #30 + Library reaction: primaryH2O2 + Flux pairs: HO2(10), O2(3); O(8), OH(7); +- equation: O2(3) + H2(4) <=> O(8) + H2O(9) # Reaction 76 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 69.545} + note: |- + Reaction index: Chemkin #76; RMG #45 + Library reaction: primaryH2O2 + Flux pairs: O2(3), H2O(9); H2(4), O(8); +- equation: O(8) + OH(7) + M <=> HO2(10) + M # Reaction 77 + type: three-body + rate-constant: {A: 1.0e+15, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #77; RMG #47 + Library reaction: primaryH2O2 + Flux pairs: O(8), HO2(10); OH(7), HO2(10); +- equation: O(8) + H2O2(11) <=> O2(3) + H2O(9) # Reaction 78 + rate-constant: {A: 8.43e+11, b: 0.0, Ea: 3.97} + note: |- + Reaction index: Chemkin #78; RMG #49 + Library reaction: primaryH2O2 + Flux pairs: H2O2(11), O2(3); O(8), H2O(9); +- equation: O2(3) + NH2(16) <=> O(8) + NH2O(93) # Reaction 79 + rate-constant: {A: 2.6e+11, b: 0.487, Ea: 29.05} + note: |- + Reaction index: Chemkin #79; RMG #236 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), NH2O(93); NH2(16), O(8); +- equation: O(8) + NH3(1) <=> OH(7) + NH2(16) # Reaction 80 + rate-constant: {A: 443.0, b: 3.18, Ea: 6.74} + note: |- + Reaction index: Chemkin #80; RMG #240 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(8), OH(7); NH3(1), NH2(16); +- equation: O(8) + NH2(16) <=> H(5) + HNO(63) # Reaction 81 + rate-constant: {A: 2.78e+13, b: -0.065, Ea: -0.188} + note: |- + Reaction index: Chemkin #81; RMG #467 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(8), HNO(63); NH2(16), H(5); +- equation: O(8) + NH2(16) <=> NO(28) + H2(4) # Reaction 82 + rate-constant: {A: 2.38e+12, b: 0.112, Ea: -0.347} + note: |- + Reaction index: Chemkin #82; RMG #469 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(8), NO(28); NH2(16), H2(4); +- equation: O(8) + NH2O(93) <=> OH(7) + HNO(63) # Reaction 83 + rate-constant: {A: 3.0e+07, b: 2.0, Ea: 2.0} + note: |- + Reaction index: Chemkin #83; RMG #1039 + Library reaction: NOx2018 + Flux pairs: NH2O(93), HNO(63); O(8), OH(7); +- equation: O(8) + HNO(63) <=> NO(28) + OH(7) # Reaction 84 + rate-constant: {A: 2.3e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #84; RMG #1049 + Library reaction: NOx2018 + Flux pairs: HNO(63), NO(28); O(8), OH(7); +- equation: O(8) + NH2O(93) <=> NO[O](227) # Reaction 85 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.37, 0.8142, -0.1355, 3.349e-03] + - [-0.06591, 0.1766, 0.05199, -0.01053] + - [-0.05133, 0.03803, 2.692e-03, -6.493e-04] + - [-0.01105, 7.446e-03, -1.3e-03, 5.627e-04] + - [-3.311e-03, 1.768e-03, -8.324e-05, 2.334e-04] + - [-1.156e-03, 2.945e-04, 1.678e-04, 1.422e-05] + note: |- + Reaction index: Chemkin #85; RMG #2000 + PDep reaction: PDepNetwork #102 + Flux pairs: O(8), NO[O](227); NH2O(93), NO[O](227); +- equation: O(8) + NH2(16) <=> NH2O(93) # Reaction 86 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.06, 1.272, -0.1085, -0.02933] + - [-0.2173, 0.1385, 0.05726, 9.038e-03] + - [-0.08169, 9.096e-03, 6.799e-03, 3.435e-03] + - [-0.02327, -3.236e-04, 2.391e-04, 4.15e-04] + - [-6.234e-03, -3.136e-04, -1.242e-04, -4.05e-07] + - [-1.612e-03, -9.216e-05, -4.785e-05, -1.413e-05] + note: |- + Reaction index: Chemkin #86; RMG #1998 + PDep reaction: PDepNetwork #101 + Flux pairs: O(8), NH2O(93); NH2(16), NH2O(93); +- equation: O(8) + NH2OOH(133) <=> OH(7) + NO[O](227) # Reaction 87 + rate-constant: {A: 8.7e+12, b: 0.0, Ea: 4.75} + note: |- + Reaction index: Chemkin #87; RMG #1856 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(133), NO[O](227); O(8), OH(7); + From training reaction 205 used for O/H/NonDeO;O_atom_triplet + Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] + Euclidian distance = 0 + family: H_Abstraction +- equation: NO2(60) + NH2(16) <=> NO(28) + NH2O(93) # Reaction 88 + rate-constant: {A: 8.6e+11, b: 0.11, Ea: -1.186} + note: |- + Reaction index: Chemkin #88; RMG #261 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), NH2O(93); NH2(16), NO(28); +- equation: NO2(60) (+M) <=> O(8) + NO(28) (+M) # Reaction 89 + type: falloff + low-P-rate-constant: {A: 3.98e+15, b: 0.0, Ea: 60.0} + high-P-rate-constant: {A: 3.98e+14, b: 0.0, Ea: 72.084} + note: |- + Reaction index: Chemkin #89; RMG #263 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), O(8); NO2(60), NO(28); + Reaction library: 'primaryNitrogenLibrary' +- equation: NO2(60) + NO2(60) <=> O2(3) + NO(28) + NO(28) # Reaction 90 + rate-constant: {A: 4.51e+12, b: 0.0, Ea: 27.6} + note: |- + Reaction index: Chemkin #90; RMG #264 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), O2(3); NO2(60), NO(28); NO2(60), NO(28); +- equation: NO2(60) + OH(7) <=> NO(28) + HO2(10) # Reaction 91 + rate-constant: {A: 2.0e+06, b: 2.0, Ea: 3.0} + note: |- + Reaction index: Chemkin #91; RMG #296 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), HO2(10); OH(7), NO(28); +- equation: NO2(60) + H(5) <=> NO(28) + OH(7) # Reaction 92 + rate-constant: {A: 1.3e+14, b: 0.0, Ea: 0.362} + note: |- + Reaction index: Chemkin #92; RMG #392 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), NO(28); H(5), OH(7); +- equation: O(8) + NO2(60) <=> O2(3) + NO(28) # Reaction 93 + rate-constant: {A: 1.1e+14, b: -0.52, Ea: 0.0} + note: |- + Reaction index: Chemkin #93; RMG #1053 + Library reaction: NOx2018 + Flux pairs: NO2(60), O2(3); O(8), NO(28); +- equation: ONONO2(78) (+M) <=> NO2(60) + NO2(60) (+M) # Reaction 94 + type: falloff + low-P-rate-constant: {A: 6.14e+20, b: -0.63, Ea: 3.923} + high-P-rate-constant: {A: 1.69e+23, b: -2.43, Ea: 8.148} + note: |- + Reaction index: Chemkin #94; RMG #193 + Library reaction: primaryNitrogenLibrary + Flux pairs: ONONO2(78), NO2(60); ONONO2(78), NO2(60); + Reaction library: 'primaryNitrogenLibrary' +- equation: NH2OH(94) (+M) <=> OH(7) + NH2(16) (+M) # Reaction 95 + type: falloff + low-P-rate-constant: {A: 5.45e+37, b: -5.96, Ea: 66.79} + high-P-rate-constant: {A: 8.43e+43, b: -1.31, Ea: 64.087} + Troe: {A: 0.35, T3: 1.0e-30, T1: 1.0e+30} + note: |- + Reaction index: Chemkin #95; RMG #238 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(94), OH(7); NH2OH(94), NH2(16); + Reaction library: 'primaryNitrogenLibrary' +- equation: OH(7) + NH2OH(94) <=> H2O(9) + NH2O(93) # Reaction 96 + rate-constant: {A: 1.53e+05, b: 2.28, Ea: -1.296} + note: |- + Reaction index: Chemkin #96; RMG #242 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(94), NH2O(93); OH(7), H2O(9); +- equation: NH2(16) + NH2OH(94) <=> NH2O(93) + NH3(1) # Reaction 97 + rate-constant: {A: 9.45, b: 3.42, Ea: -1.013} + note: |- + Reaction index: Chemkin #97; RMG #244 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(94), NH2O(93); NH2(16), NH3(1); +- equation: HNO(63) + NH2O(93) <=> NO(28) + NH2OH(94) # Reaction 98 + rate-constant: {A: 2.05244, b: 3.417, Ea: -0.928} + note: |- + Reaction index: Chemkin #98; RMG #427 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2O(93), NH2OH(94); HNO(63), NO(28); +- equation: H(5) + NH2OH(94) <=> H2(4) + NH2O(93) # Reaction 99 + rate-constant: {A: 2.4e+08, b: 1.5, Ea: 5.067} + note: |- + Reaction index: Chemkin #99; RMG #1032 + Library reaction: NOx2018 + Flux pairs: NH2OH(94), NH2O(93); H(5), H2(4); +- equation: O(8) + NH2OH(94) <=> OH(7) + NH2O(93) # Reaction 100 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: 3.01} + note: |- + Reaction index: Chemkin #100; RMG #1034 + Library reaction: NOx2018 + Flux pairs: NH2OH(94), NH2O(93); O(8), OH(7); +- equation: HO2(10) + NH2OH(94) <=> H2O2(11) + NH2O(93) # Reaction 101 + rate-constant: {A: 1.4e+04, b: 2.69, Ea: 6.418} + note: |- + Reaction index: Chemkin #101; RMG #1036 + Library reaction: NOx2018 + Flux pairs: HO2(10), H2O2(11); NH2OH(94), NH2O(93); +- equation: HO2(10) + NH2O(93) <=> O2(3) + NH2OH(94) # Reaction 102 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: -1.599} + note: |- + Reaction index: Chemkin #102; RMG #1648 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: HO2(10), O2(3); NH2O(93), NH2OH(94); +- equation: NH2O(93) + NH2O(93) <=> HNO(63) + NH2OH(94) # Reaction 103 + rate-constant: {A: 4.8e+06, b: 2.0, Ea: 6.845} + note: |- + Reaction index: Chemkin #103; RMG #1845 + Template reaction: Disproportionation + Flux pairs: NH2O(93), HNO(63); NH2O(93), NH2OH(94); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C + Multiplied by reaction path degeneracy 2.0 +- equation: NO[O](227) + NH2OH(94) <=> NH2O(93) + NH2OOH(133) # Reaction 104 + rate-constant: {A: 1.4e+04, b: 2.69, Ea: 15.62} + note: |- + Reaction index: Chemkin #104; RMG #1868 + Template reaction: H_Abstraction + Flux pairs: NH2OH(94), NH2O(93); NO[O](227), NH2OOH(133); + From training reaction 717 used for O/H/NonDeN;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeN;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction +- equation: H(5) + NH2O(93) <=> NH2OH(94) # Reaction 105 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-13.43, 1.5, 8.096e-16, 1.735e-16] + - [-0.2568, 1.525e-15, -2.153e-15, 3.383e-16] + - [-0.0915, -1.241e-15, 1.269e-15, -1.495e-15] + - [-0.02505, 1.201e-15, -8.09e-16, -5.412e-16] + - [-0.01219, -2.178e-15, -7.442e-17, -1.03e-15] + - [-9.6e-03, 1.129e-15, 5.367e-16, 5.031e-16] + note: |- + Reaction index: Chemkin #105; RMG #2113 + PDep reaction: PDepNetwork #90 + Flux pairs: H(5), NH2OH(94); NH2O(93), NH2OH(94); +- equation: NO2(60) + NH3(1) <=> HNO(63) + NH2O(93) # Reaction 106 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-17.11, -9.935e-05, -6.089e-05, -2.856e-05] + - [13.94, -2.013e-05, -1.234e-05, -5.784e-06] + - [0.127, 2.486e-05, 1.524e-05, 7.145e-06] + - [0.02482, 1.37e-06, 8.392e-07, 3.933e-07] + - [5.025e-03, -5.0e-06, -3.064e-06, -1.437e-06] + - [1.074e-03, 2.969e-06, 1.819e-06, 8.533e-07] + note: |- + Reaction index: Chemkin #106; RMG #2151 + PDep reaction: PDepNetwork #108 + Flux pairs: NO2(60), NH2O(93); NH3(1), HNO(63); +- equation: OH(7) + NH2(16) <=> NH(S)(72) + H2O(9) # Reaction 107 + rate-constant: {A: 6.54e+09, b: 2.145, Ea: 1.055} + note: |- + Reaction index: Chemkin #107; RMG #174 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(7), H2O(9); NH2(16), NH(S)(72); +- equation: H(5) + NH2(16) <=> NH(S)(72) + H2(4) # Reaction 108 + rate-constant: {A: 4.8e+08, b: 1.5, Ea: 7.934} + note: |- + Reaction index: Chemkin #108; RMG #1619 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NH2(16), NH(S)(72); H(5), H2(4); +- equation: OH(7) + NH2OH(94) <=> H2O(9) + HNOH(76) # Reaction 109 + rate-constant: {A: 1.54e+04, b: 2.61, Ea: -3.537} + note: |- + Reaction index: Chemkin #109; RMG #241 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(94), HNOH(76); OH(7), H2O(9); +- equation: NH2(16) + NH2OH(94) <=> HNOH(76) + NH3(1) # Reaction 110 + rate-constant: {A: 0.108, b: 4.0, Ea: -0.097} + note: |- + Reaction index: Chemkin #110; RMG #243 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(94), HNOH(76); NH2(16), NH3(1); +- equation: HNO(63) + HNOH(76) <=> NO(28) + NH2OH(94) # Reaction 111 + rate-constant: {A: 0.156126, b: 3.857, Ea: -1.871} + note: |- + Reaction index: Chemkin #111; RMG #428 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(76), NH2OH(94); HNO(63), NO(28); +- equation: O2(3) + HNOH(76) <=> HO2(10) + HNO(63) # Reaction 112 + rate-constant: {A: 3.76483e-04, b: 4.615, Ea: 18.134} + note: |- + Reaction index: Chemkin #112; RMG #448 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HO2(10); HNOH(76), HNO(63); +- equation: H(5) + HNO(63) <=> HNOH(76) # Reaction 113 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.009869 atm, A: 7.01e+18, b: -3.18, Ea: 2.6} + - {P: 0.098692 atm, A: 7.09e+22, b: -3.95, Ea: 2.487} + - {P: 0.986923 atm, A: 4.89e+24, b: -4.14, Ea: 3.141} + - {P: 9.869233 atm, A: 3.57e+24, b: -3.79, Ea: 3.702} + - {P: 98.692327 atm, A: 1.03e+24, b: -3.36, Ea: 4.71} + note: |- + Reaction index: Chemkin #113; RMG #474 + Library reaction: primaryNitrogenLibrary + Flux pairs: H(5), HNOH(76); HNO(63), HNOH(76); +- equation: HNOH(76) <=> NO(28) + H2(4) # Reaction 114 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.009869 atm, A: 8.49e+25, b: -4.99, Ea: 53.14} + - {P: 0.098692 atm, A: 4.21e+27, b: -5.2, Ea: 55.17} + - {P: 0.986923 atm, A: 1.47e+28, b: -5.12, Ea: 56.56} + - {P: 9.869233 atm, A: 3.29e+27, b: -4.69, Ea: 57.52} + - {P: 98.692327 atm, A: 5.76e+24, b: -3.95, Ea: 58.19} + note: |- + Reaction index: Chemkin #114; RMG #476 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(76), NO(28); HNOH(76), H2(4); +- equation: HNOH(76) <=> NH2O(93) # Reaction 115 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.009869 atm, A: 2.3e+25, b: -5.13, Ea: 39.08} + - {P: 0.098692 atm, A: 3.47e+26, b: -5.15, Ea: 41.21} + - {P: 0.986923 atm, A: 3.45e+27, b: -5.13, Ea: 43.28} + - {P: 9.869233 atm, A: 7.74e+27, b: -4.93, Ea: 45.06} + - {P: 98.692327 atm, A: 3.39e+26, b: -4.26, Ea: 45.96} + note: |- + Reaction index: Chemkin #115; RMG #477 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(76), NH2O(93); +- equation: H(5) + NH2OH(94) <=> H2(4) + HNOH(76) # Reaction 116 + rate-constant: {A: 4.8e+08, b: 1.5, Ea: 6.249} + note: |- + Reaction index: Chemkin #116; RMG #1031 + Library reaction: NOx2018 + Flux pairs: NH2OH(94), HNOH(76); H(5), H2(4); +- equation: O(8) + NH2OH(94) <=> OH(7) + HNOH(76) # Reaction 117 + rate-constant: {A: 3.3e+08, b: 1.5, Ea: 3.865} + note: |- + Reaction index: Chemkin #117; RMG #1033 + Library reaction: NOx2018 + Flux pairs: NH2OH(94), HNOH(76); O(8), OH(7); +- equation: HO2(10) + NH2OH(94) <=> H2O2(11) + HNOH(76) # Reaction 118 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: 9.557} + note: |- + Reaction index: Chemkin #118; RMG #1035 + Library reaction: NOx2018 + Flux pairs: HO2(10), H2O2(11); NH2OH(94), HNOH(76); +- equation: H(5) + HNOH(76) <=> OH(7) + NH2(16) # Reaction 119 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #119; RMG #1041 + Library reaction: NOx2018 + Flux pairs: HNOH(76), OH(7); H(5), NH2(16); +- equation: H(5) + HNOH(76) <=> HNO(63) + H2(4) # Reaction 120 + rate-constant: {A: 4.8e+08, b: 1.5, Ea: 0.378} + note: |- + Reaction index: Chemkin #120; RMG #1042 + Library reaction: NOx2018 + Flux pairs: HNOH(76), HNO(63); H(5), H2(4); +- equation: O(8) + HNOH(76) <=> OH(7) + HNO(63) # Reaction 121 + duplicate: true + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #121; RMG #1043 + Library reaction: NOx2018 +- equation: O(8) + HNOH(76) <=> OH(7) + HNO(63) # Reaction 122 + duplicate: true + rate-constant: {A: 3.3e+08, b: 1.5, Ea: -0.358} + note: |- + Reaction index: Chemkin #122; RMG #1043 + Library reaction: NOx2018 +- equation: OH(7) + HNOH(76) <=> HNO(63) + H2O(9) # Reaction 123 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1.192} + note: |- + Reaction index: Chemkin #123; RMG #1044 + Library reaction: NOx2018 + Flux pairs: HNOH(76), HNO(63); OH(7), H2O(9); +- equation: HO2(10) + HNOH(76) <=> HNO(63) + H2O2(11) # Reaction 124 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: -1.6} + note: |- + Reaction index: Chemkin #124; RMG #1045 + Library reaction: NOx2018 + Flux pairs: HO2(10), H2O2(11); HNOH(76), HNO(63); +- equation: HO2(10) + HNOH(76) <=> O2(3) + NH2OH(94) # Reaction 125 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: -1.6} + note: |- + Reaction index: Chemkin #125; RMG #1046 + Library reaction: NOx2018 + Flux pairs: HO2(10), O2(3); HNOH(76), NH2OH(94); +- equation: NH2(16) + HNOH(76) <=> HNO(63) + NH3(1) # Reaction 126 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: -1.152} + note: |- + Reaction index: Chemkin #126; RMG #1047 + Library reaction: NOx2018 + Flux pairs: HNOH(76), HNO(63); NH2(16), NH3(1); +- equation: HNOH(76) + NO[O](227) <=> HNO(63) + NH2OOH(133) # Reaction 127 + rate-constant: {A: 2.94e+04, b: 2.69, Ea: 0.023} + note: |- + Reaction index: Chemkin #127; RMG #1894 + Template reaction: Disproportionation + Flux pairs: NO[O](227), NH2OOH(133); HNOH(76), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N +- equation: NO(28) + HNOH(76) <=> HNO(63) + HNO(63) # Reaction 128 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 16.035} + note: |- + Reaction index: Chemkin #128; RMG #1900 + Template reaction: Disproportionation + Flux pairs: NO(28), HNO(63); HNOH(76), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: H(5) + HNOH(76) <=> H(5) + NH2O(93) # Reaction 129 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-12.95, -3.589e-16, -1.292e-16, -9.714e-17] + - [0.6459, 4.973e-16, 1.114e-15, 1.187e-15] + - [0.09614, 8.763e-16, -4.669e-16, 7.225e-16] + - [0.01014, 5.099e-16, -8.554e-16, 1.336e-15] + - [3.077e-03, 5.053e-17, 1.492e-15, 1.814e-16] + - [5.308e-03, -9.378e-17, -1.105e-15, -2.845e-16] + note: |- + Reaction index: Chemkin #129; RMG #2242 + PDep reaction: PDepNetwork #141 + Flux pairs: HNOH(76), NH2O(93); H(5), H(5); +- equation: NO[O](227) + NH2OH(94) <=> HNOH(76) + NH2OOH(133) # Reaction 130 + rate-constant: {A: 5.8e+04, b: 2.69, Ea: 9.56} + note: |- + Reaction index: Chemkin #130; RMG #2118 + Template reaction: H_Abstraction + Flux pairs: NO[O](227), NH2OOH(133); NH2OH(94), HNOH(76); + From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNOH(76) + NH2OH(94) <=> NH2O(93) + NH2OH(94) # Reaction 131 + rate-constant: {A: 9.2e+05, b: 1.94, Ea: 2.785} + note: |- + Reaction index: Chemkin #131; RMG #2119 + Template reaction: H_Abstraction + Flux pairs: NH2OH(94), NH2O(93); HNOH(76), NH2OH(94); + Estimated using template [O_sec;N3s_rad] for rate rule [O/H/NonDeN;N3s_rad_pri] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction +- equation: HNOH(76) + NH2O(93) <=> HNO(63) + NH2OH(94) # Reaction 132 + duplicate: true + rate-constant: {A: 2.94e+04, b: 2.69, Ea: 0.773} + note: |- + Reaction index: Chemkin #132; RMG #2120 + Template reaction: Disproportionation + Flux pairs: NH2O(93), NH2OH(94); HNOH(76), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N +- equation: HNOH(76) + HNOH(76) <=> HNO(63) + NH2OH(94) # Reaction 133 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 2.163} + note: |- + Reaction index: Chemkin #133; RMG #2121 + Template reaction: Disproportionation + Flux pairs: HNOH(76), NH2OH(94); HNOH(76), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: HNOH(76) + NH2O(93) <=> HNO(63) + NH2OH(94) # Reaction 134 + duplicate: true + rate-constant: {A: 7.383e+08, b: 1.263, Ea: 2.903} + note: |- + Reaction index: Chemkin #134; RMG #2122 + Template reaction: Disproportionation + Flux pairs: NH2O(93), NH2OH(94); HNOH(76), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 +- equation: H(5) + HNOH(76) <=> NH2OH(94) # Reaction 135 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-13.54, 1.5, 1.196e-15, 2.741e-16] + - [-0.1809, 1.837e-15, -1.959e-15, 4.58e-16] + - [-0.06811, -5.988e-16, 1.072e-15, -1.311e-15] + - [-0.01516, 1.361e-15, -4.316e-16, -3.743e-16] + - [-6.165e-03, -1.863e-15, 2.217e-17, -1.226e-15] + - [-4.899e-03, 1.028e-15, 5.994e-16, 5.655e-16] + note: |- + Reaction index: Chemkin #135; RMG #2240 + PDep reaction: PDepNetwork #141 + Flux pairs: H(5), NH2OH(94); HNOH(76), NH2OH(94); +- equation: HNOH(76) + NH2O(93) <=> HNO(63) + NH2OH(94) # Reaction 136 + duplicate: true + rate-constant: {A: 2.94e+04, b: 2.69, Ea: 0.773} + note: |- + Reaction index: Chemkin #136; RMG #2198 + Template reaction: Disproportionation + Flux pairs: HNOH(76), HNO(63); NH2O(93), NH2OH(94); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N +- equation: HNOH(76) + NH2O(93) <=> HNO(63) + NH2OH(94) # Reaction 137 + duplicate: true + rate-constant: {A: 7.383e+08, b: 1.263, Ea: 2.903} + note: |- + Reaction index: Chemkin #137; RMG #2199 + Template reaction: Disproportionation + Flux pairs: NH2O(93), HNO(63); HNOH(76), NH2OH(94); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 +- equation: H(5) + NH2(16) <=> NH(37) + H2(4) # Reaction 138 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3.65} + note: |- + Reaction index: Chemkin #138; RMG #179 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(16), NH(37); H(5), H2(4); +- equation: NO(28) + NH(37) <=> N2(2) + OH(7) # Reaction 139 + rate-constant: {A: 2.7e+12, b: -0.072, Ea: -0.512} + note: |- + Reaction index: Chemkin #139; RMG #235 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), OH(7); NH(37), N2(2); +- equation: OH(7) + NH2(16) <=> NH(37) + H2O(9) # Reaction 140 + rate-constant: {A: 2.84e+06, b: 1.97, Ea: -2.246} + note: |- + Reaction index: Chemkin #140; RMG #239 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(7), H2O(9); NH2(16), NH(37); +- equation: NH(37) + NH2OH(94) <=> NH2(16) + HNOH(76) # Reaction 141 + rate-constant: {A: 2.91e-03, b: 4.4, Ea: 1.564} + note: |- + Reaction index: Chemkin #141; RMG #245 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(94), HNOH(76); NH(37), NH2(16); +- equation: NH(37) + NH2OH(94) <=> NH2(16) + NH2O(93) # Reaction 142 + rate-constant: {A: 1.46e-03, b: 4.6, Ea: 2.424} + note: |- + Reaction index: Chemkin #142; RMG #246 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(94), NH2O(93); NH(37), NH2(16); +- equation: NH2(16) + NH2(16) <=> NH(37) + NH3(1) # Reaction 143 + rate-constant: {A: 5.64, b: 3.53, Ea: 0.552} + note: |- + Reaction index: Chemkin #143; RMG #253 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(16), NH3(1); NH2(16), NH(37); +- equation: NO2(60) + NH(37) <=> NO(28) + HNO(63) # Reaction 144 + rate-constant: {A: 1.25e+06, b: 1.96, Ea: 2.345} + note: |- + Reaction index: Chemkin #144; RMG #282 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), HNO(63); NH(37), NO(28); +- equation: O2(3) + NH(37) <=> NO(28) + OH(7) # Reaction 145 + rate-constant: {A: 1.28e+06, b: 1.5, Ea: 0.1} + note: |- + Reaction index: Chemkin #145; RMG #298 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), NO(28); NH(37), OH(7); +- equation: O2(3) + NH(37) <=> O(8) + HNO(63) # Reaction 146 + rate-constant: {A: 1.0e-30, b: 0.0, Ea: 119.503} + note: |- + Reaction index: Chemkin #146; RMG #405 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HNO(63); NH(37), O(8); +- equation: HO2(10) + NH(37) <=> O2(3) + NH2(16) # Reaction 147 + duplicate: true + rate-constant: {A: 2.17541e-26, b: 11.138, Ea: 17.99} + note: |- + Reaction index: Chemkin #147; RMG #406 + Library reaction: primaryNitrogenLibrary +- equation: HO2(10) + NH(37) <=> O2(3) + NH2(16) # Reaction 148 + duplicate: true + rate-constant: {A: 3947.27, b: 2.958, Ea: -1.36} + note: |- + Reaction index: Chemkin #148; RMG #406 + Library reaction: primaryNitrogenLibrary +- equation: NH(37) + H2O2(11) <=> HO2(10) + NH2(16) # Reaction 149 + rate-constant: {A: 1.71391e-04, b: 4.921, Ea: 3.349} + note: |- + Reaction index: Chemkin #149; RMG #407 + Library reaction: primaryNitrogenLibrary + Flux pairs: H2O2(11), HO2(10); NH(37), NH2(16); +- equation: NH(37) + NH2O(93) <=> HNO(63) + NH2(16) # Reaction 150 + rate-constant: {A: 4251.49, b: 2.559, Ea: 0.892} + note: |- + Reaction index: Chemkin #150; RMG #409 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2O(93), HNO(63); NH(37), NH2(16); +- equation: NH(37) + HNOH(76) <=> HNO(63) + NH2(16) # Reaction 151 + rate-constant: {A: 2.18124e+05, b: 2.238, Ea: 2.592} + note: |- + Reaction index: Chemkin #151; RMG #410 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(76), HNO(63); NH(37), NH2(16); +- equation: HO2(10) + NH(37) <=> O2(3) + NH2(16) # Reaction 152 + duplicate: true + rate-constant: {A: 2.39523e-26, b: 11.126, Ea: 17.915} + note: |- + Reaction index: Chemkin #152; RMG #412 + Library reaction: primaryNitrogenLibrary +- equation: HO2(10) + NH(37) <=> O2(3) + NH2(16) # Reaction 153 + duplicate: true + rate-constant: {A: 4342.52, b: 2.946, Ea: -1.385} + note: |- + Reaction index: Chemkin #153; RMG #412 + Library reaction: primaryNitrogenLibrary +- equation: O(8) + NH2(16) <=> OH(7) + NH(37) # Reaction 154 + rate-constant: {A: 3090.0, b: 2.84, Ea: -2.78} + note: |- + Reaction index: Chemkin #154; RMG #468 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(8), OH(7); NH2(16), NH(37); +- equation: OH(7) + NH(37) <=> H(5) + HNO(63) # Reaction 155 + rate-constant: {A: 1.51e+14, b: -0.314, Ea: -0.308} + note: |- + Reaction index: Chemkin #155; RMG #470 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(7), HNO(63); NH(37), H(5); +- equation: OH(7) + NH(37) <=> NO(28) + H2(4) # Reaction 156 + rate-constant: {A: 3.43e+13, b: -0.303, Ea: -0.336} + note: |- + Reaction index: Chemkin #156; RMG #471 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(7), NO(28); NH(37), H2(4); +- equation: O(8) + NH(37) <=> NO(28) + H(5) # Reaction 157 + rate-constant: {A: 9.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #157; RMG #1026 + Library reaction: NOx2018 + Flux pairs: O(8), NO(28); NH(37), H(5); +- equation: O2(3) + NH(37) <=> NO2(60) + H(5) # Reaction 158 + rate-constant: {A: 2.3e+10, b: 0.0, Ea: 2.482} + note: |- + Reaction index: Chemkin #158; RMG #1621 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: O2(3), NO2(60); NH(37), H(5); +- equation: NH(37) + NH(37) <=> N2(2) + H(5) + H(5) # Reaction 159 + rate-constant: {A: 5.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #159; RMG #1635 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NH(37), N2(2); NH(37), H(5); NH(37), H(5); +- equation: H(5) + NH(37) <=> NH2(16) # Reaction 160 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.79, 1.044, -0.1083, -0.01095] + - [-0.3937, 0.1665, 0.02867, -1.678e-03] + - [-0.07169, 0.01348, 4.402e-03, 9.068e-04] + - [-0.01595, 1.713e-03, 6.021e-04, 1.548e-04] + - [-3.883e-03, 2.725e-04, 1.033e-04, 2.67e-05] + - [-9.736e-04, 4.891e-05, 1.971e-05, 5.374e-06] + note: |- + Reaction index: Chemkin #160; RMG #2268 + PDep reaction: PDepNetwork #153 + Flux pairs: H(5), NH2(16); NH(37), NH2(16); +- equation: NH(37) + NH2OOH(133) <=> NH2(16) + NO[O](227) # Reaction 161 + rate-constant: {A: 8.7e+12, b: 0.0, Ea: 4.75} + note: |- + Reaction index: Chemkin #161; RMG #1804 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(133), NO[O](227); NH(37), NH2(16); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;NH_triplet] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: NH(37) + HNO(63) <=> NO(28) + NH2(16) # Reaction 162 + rate-constant: {A: 1.03923e+09, b: 1.36, Ea: -0.265} + note: |- + Reaction index: Chemkin #162; RMG #1965 + Template reaction: H_Abstraction + Flux pairs: HNO(63), NO(28); NH(37), NH2(16); + Estimated using average of templates [N3d/H/NonDe;NH_triplet] + [N3d/H/NonDeO;Y_1centerbirad] for rate rule [N3d/H/NonDeO;NH_triplet] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: OH(7) + NH(37) <=> HNOH(76) # Reaction 163 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.1, 1.165, -0.09484, -0.01002] + - [-0.5939, 0.1909, 0.04075, 6.813e-04] + - [-0.1301, 2.613e-03, 5.203e-03, 1.214e-03] + - [-0.02738, -1.003e-03, 5.789e-04, 7.655e-05] + - [-9.253e-03, 3.845e-03, -1.538e-03, 1.784e-04] + - [2.178e-03, -5.525e-03, 2.139e-03, -2.445e-04] + note: |- + Reaction index: Chemkin #163; RMG #2265 + PDep reaction: PDepNetwork #150 + Flux pairs: OH(7), HNOH(76); NH(37), HNOH(76); +- equation: NH(37) + NH2(16) + M <=> H(5) + N2H2(17) + M # Reaction 164 + type: three-body + rate-constant: {A: 4.26e+14, b: -0.272, Ea: -0.078} + note: |- + Reaction index: Chemkin #164; RMG #249 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(16), N2H2(17); NH(37), H(5); +- equation: NH2(16) + NH2(16) + M <=> H2(4) + N2H2(17) + M # Reaction 165 + type: three-body + rate-constant: {A: 1.74e+08, b: 1.02, Ea: 11.784} + note: |- + Reaction index: Chemkin #165; RMG #251 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(16), N2H2(17); NH2(16), H2(4); +- equation: H2(4) + N2H2(17) <=> N2(2) + H2(4) + H2(4) # Reaction 166 + rate-constant: {A: 3.22e+06, b: 1.8, Ea: 21.4} + note: |- + Reaction index: Chemkin #166; RMG #332 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H2(17), N2(2); H2(4), H2(4); H2(4), H2(4); +- equation: O(8) + N2H4(22) <=> H2O(9) + N2H2(17) # Reaction 167 + rate-constant: {A: 2.9e+11, b: 0.0, Ea: -1.27} + note: |- + Reaction index: Chemkin #167; RMG #1072 + Library reaction: NOx2018 + Flux pairs: O(8), H2O(9); N2H4(22), N2H2(17); +- equation: O(8) + N2H2(17) <=> NO(28) + NH2(16) # Reaction 168 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #168; RMG #1086 + Library reaction: NOx2018 + Flux pairs: O(8), NO(28); N2H2(17), NH2(16); +- equation: N2H2(17) <=> NH(37) + NH(37) # Reaction 169 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-20.39, 1.317, -0.09448, -0.03082] + - [18.17, 0.08327, 0.03912, 9.697e-03] + - [-0.1287, 8.573e-03, 5.12e-03, 2.183e-03] + - [-0.03527, 7.053e-04, 4.975e-04, 2.759e-04] + - [-9.149e-03, 4.137e-06, 1.715e-05, 1.93e-05] + - [-2.301e-03, -1.176e-05, -4.915e-06, -4.527e-07] + note: |- + Reaction index: Chemkin #169; RMG #1707 + PDep reaction: PDepNetwork #10 + Flux pairs: N2H2(17), NH(37); N2H2(17), NH(37); +- equation: N2H4(22) <=> H2(4) + N2H2(17) # Reaction 170 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-2.413, 0.1306, -0.02146, 9.232e-03] + - [7.676, 0.1713, -0.01457, 8.243e-03] + - [-0.1438, 0.066, 2.719e-03, 2.406e-03] + - [-0.05747, 0.015, 3.06e-03, 1.023e-03] + - [-0.01821, 1.237e-03, 5.6e-04, 4.245e-04] + - [-4.75e-03, -3.611e-04, -1.907e-04, 5.748e-05] + note: |- + Reaction index: Chemkin #170; RMG #1722 + PDep reaction: PDepNetwork #18 + Flux pairs: N2H4(22), H2(4); N2H4(22), N2H2(17); +- equation: O(8) + NNH(71) <=> N2(2) + OH(7) # Reaction 171 + rate-constant: {A: 1.2e+13, b: 0.145, Ea: -0.217} + note: |- + Reaction index: Chemkin #171; RMG #169 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(8), OH(7); NNH(71), N2(2); +- equation: O(8) + NNH(71) <=> NO(28) + NH(37) # Reaction 172 + rate-constant: {A: 5.2e+11, b: 0.388, Ea: -0.409} + note: |- + Reaction index: Chemkin #172; RMG #170 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(8), NO(28); NNH(71), NH(37); +- equation: O2(3) + NNH(71) <=> N2(2) + HO2(10) # Reaction 173 + rate-constant: {A: 5.6e+14, b: -0.385, Ea: -0.013} + note: |- + Reaction index: Chemkin #173; RMG #175 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HO2(10); NNH(71), N2(2); +- equation: H(5) + NNH(71) <=> N2(2) + H2(4) # Reaction 174 + rate-constant: {A: 2.4e+08, b: 1.5, Ea: -0.894} + note: |- + Reaction index: Chemkin #174; RMG #176 + Library reaction: primaryNitrogenLibrary + Flux pairs: NNH(71), N2(2); H(5), H2(4); +- equation: OH(7) + NNH(71) <=> N2(2) + H2O(9) # Reaction 175 + duplicate: true + rate-constant: {A: 2.4e+22, b: -2.88, Ea: 2.444} + note: |- + Reaction index: Chemkin #175; RMG #177 + Library reaction: primaryNitrogenLibrary +- equation: OH(7) + NNH(71) <=> N2(2) + H2O(9) # Reaction 176 + duplicate: true + rate-constant: {A: 1.25e+06, b: 2.0, Ea: -1.192} + note: |- + Reaction index: Chemkin #176; RMG #177 + Library reaction: primaryNitrogenLibrary +- equation: OH(7) + N2H2(17) <=> NNH(71) + H2O(9) # Reaction 177 + duplicate: true + rate-constant: {A: 6740.0, b: 2.8, Ea: -0.507} + note: |- + Reaction index: Chemkin #177; RMG #214 + Library reaction: primaryNitrogenLibrary +- equation: OH(7) + N2H2(17) <=> NNH(71) + H2O(9) # Reaction 178 + duplicate: true + rate-constant: {A: 7.65e+04, b: 2.25, Ea: -2.351} + note: |- + Reaction index: Chemkin #178; RMG #214 + Library reaction: primaryNitrogenLibrary +- equation: NO(28) + NH2(16) <=> OH(7) + NNH(71) # Reaction 179 + rate-constant: {A: 4.3e+10, b: 0.294, Ea: -0.866} + note: |- + Reaction index: Chemkin #179; RMG #231 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), OH(7); NH2(16), NNH(71); +- equation: H(5) + N2H2(17) <=> NNH(71) + H2(4) # Reaction 180 + rate-constant: {A: 3.886e+08, b: 1.732, Ea: 0.738} + note: |- + Reaction index: Chemkin #180; RMG #380 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H2(17), NNH(71); H(5), H2(4); +- equation: NH2(16) + N2H2(17) <=> NNH(71) + NH3(1) # Reaction 181 + rate-constant: {A: 2.711e+05, b: 2.226, Ea: -1.034} + note: |- + Reaction index: Chemkin #181; RMG #382 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H2(17), NNH(71); NH2(16), NH3(1); +- equation: HNO(63) + NNH(71) <=> NO(28) + N2H2(17) # Reaction 182 + rate-constant: {A: 6.14893e-05, b: 4.697, Ea: 3.598} + note: |- + Reaction index: Chemkin #182; RMG #426 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(63), NO(28); NNH(71), N2H2(17); +- equation: HO2(10) + NNH(71) <=> O2(3) + N2H2(17) # Reaction 183 + rate-constant: {A: 8.30235e-06, b: 4.809, Ea: 1.24} + note: |- + Reaction index: Chemkin #183; RMG #445 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(10), O2(3); NNH(71), N2H2(17); +- equation: HO2(10) + N2H2(17) <=> NNH(71) + H2O2(11) # Reaction 184 + rate-constant: {A: 3.36973, b: 3.535, Ea: -0.43} + note: |- + Reaction index: Chemkin #184; RMG #450 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(10), H2O2(11); N2H2(17), NNH(71); +- equation: NH2O(93) + N2H2(17) <=> NNH(71) + NH2OH(94) # Reaction 185 + rate-constant: {A: 2.04599e-04, b: 4.611, Ea: 2.743} + note: |- + Reaction index: Chemkin #185; RMG #451 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2O(93), NH2OH(94); N2H2(17), NNH(71); +- equation: HNOH(76) + N2H2(17) <=> NNH(71) + NH2OH(94) # Reaction 186 + rate-constant: {A: 5.87998e-04, b: 4.575, Ea: 0.257} + note: |- + Reaction index: Chemkin #186; RMG #455 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(76), NH2OH(94); N2H2(17), NNH(71); +- equation: NH(37) + NNH(71) <=> N2(2) + NH2(16) # Reaction 187 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #187; RMG #1028 + Library reaction: NOx2018 + Flux pairs: NNH(71), N2(2); NH(37), NH2(16); +- equation: NNH(71) + NH2(16) <=> N2(2) + NH3(1) # Reaction 188 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #188; RMG #1029 + Library reaction: NOx2018 + Flux pairs: NNH(71), N2(2); NH2(16), NH3(1); +- equation: NO(28) + NNH(71) <=> N2(2) + HNO(63) # Reaction 189 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #189; RMG #1030 + Library reaction: NOx2018 + Flux pairs: NO(28), HNO(63); NNH(71), N2(2); +- equation: N2H2(17) + M <=> H(5) + NNH(71) + M # Reaction 190 + type: three-body + rate-constant: {A: 1.9e+27, b: -3.05, Ea: 66.107} + efficiencies: {H2O(9): 7.0} + note: |- + Reaction index: Chemkin #190; RMG #1084 + Library reaction: NOx2018 + Flux pairs: N2H2(17), H(5); N2H2(17), NNH(71); +- equation: O(8) + N2H2(17) <=> OH(7) + NNH(71) # Reaction 191 + rate-constant: {A: 3.3e+08, b: 1.5, Ea: 0.497} + note: |- + Reaction index: Chemkin #191; RMG #1085 + Library reaction: NOx2018 + Flux pairs: O(8), OH(7); N2H2(17), NNH(71); +- equation: NH(37) + N2H2(17) <=> NNH(71) + NH2(16) # Reaction 192 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1.192} + note: |- + Reaction index: Chemkin #192; RMG #1087 + Library reaction: NOx2018 + Flux pairs: N2H2(17), NNH(71); NH(37), NH2(16); +- equation: HO2(10) + NNH(71) <=> N2(2) + H2O2(11) # Reaction 193 + rate-constant: {A: 1.4e+04, b: 2.69, Ea: -1.192} + note: |- + Reaction index: Chemkin #193; RMG #1637 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: HO2(10), H2O2(11); NNH(71), N2(2); +- equation: NNH(71) <=> N2(2) + H(5) # Reaction 194 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.244, 1.487, -7.645e-03, -3.341e-03] + - [0.8574, 1.061e-04, 2.38e-04, 2.49e-04] + - [-2.797e-04, -4.871e-04, -2.202e-04, -4.208e-05] + - [5.686e-03, -1.615e-04, -6.856e-05, -8.975e-06] + - [1.671e-03, -2.026e-05, -2.54e-06, 6.001e-06] + - [3.121e-04, 3.522e-06, 4.892e-06, 4.119e-06] + note: |- + Reaction index: Chemkin #194; RMG #1699 + PDep reaction: PDepNetwork #3 + Flux pairs: NNH(71), N2(2); NNH(71), H(5); +- equation: NNH(71) + NO[O](227) <=> N2(2) + NH2OOH(133) # Reaction 195 + rate-constant: {A: 1.4e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #195; RMG #1862 + Template reaction: Disproportionation + Flux pairs: NO[O](227), NH2OOH(133); NNH(71), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C +- equation: NNH(71) + NH2O(93) <=> N2(2) + NH2OH(94) # Reaction 196 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #196; RMG #2116 + Template reaction: Disproportionation + Flux pairs: NH2O(93), NH2OH(94); NNH(71), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C +- equation: NNH(71) + HNOH(76) <=> N2(2) + NH2OH(94) # Reaction 197 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #197; RMG #2117 + Template reaction: Disproportionation + Flux pairs: HNOH(76), NH2OH(94); NNH(71), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: NNH(71) + NNH(71) <=> N2(2) + N2H2(17) # Reaction 198 + rate-constant: {A: 3.6333e+08, b: 1.265, Ea: 0.0} + note: |- + Reaction index: Chemkin #198; RMG #2269 + Template reaction: Disproportionation + Flux pairs: NNH(71), N2H2(17); NNH(71), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S +- equation: NO[O](227) + N2H2(17) <=> NNH(71) + NH2OOH(133) # Reaction 199 + rate-constant: {A: 4.8e+06, b: 2.0, Ea: -1.19} + note: |- + Reaction index: Chemkin #199; RMG #2276 + Template reaction: H_Abstraction + Flux pairs: NO[O](227), NH2OOH(133); N2H2(17), NNH(71); + Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/NonDeO] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: NNH(71) + HNOH(76) <=> HNO(63) + N2H2(17) # Reaction 200 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 8.425} + note: |- + Reaction index: Chemkin #200; RMG #2288 + Template reaction: Disproportionation + Flux pairs: HNOH(76), HNO(63); NNH(71), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: NNH(71) + NH2O(93) <=> HNO(63) + N2H2(17) # Reaction 201 + rate-constant: {A: 7.383e+08, b: 1.263, Ea: 10.468} + note: |- + Reaction index: Chemkin #201; RMG #2289 + Template reaction: Disproportionation + Flux pairs: NH2O(93), HNO(63); NNH(71), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 +- equation: NH2(16) + NH2(16) + M <=> H2(4) + H2NN(S)(18) + M # Reaction 202 + type: three-body + rate-constant: {A: 7.17e+04, b: 1.88, Ea: 8.803} + note: |- + Reaction index: Chemkin #202; RMG #252 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(16), H2NN(S)(18); NH2(16), H2(4); +- equation: H2NN(S)(18) + NH3(1) <=> N2H2(17) + NH3(1) # Reaction 203 + rate-constant: {A: 0.207, b: 3.64, Ea: 7.433} + note: |- + Reaction index: Chemkin #203; RMG #335 + Library reaction: primaryNitrogenLibrary + Flux pairs: H2NN(S)(18), N2H2(17); NH3(1), NH3(1); +- equation: O(8) + H2NN(S)(18) <=> NO(28) + NH2(16) # Reaction 204 + rate-constant: {A: 3.2e+09, b: 1.03, Ea: 0.684} + note: |- + Reaction index: Chemkin #204; RMG #336 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(8), NO(28); H2NN(S)(18), NH2(16); +- equation: O(8) + H2NN(S)(18) <=> OH(7) + NNH(71) # Reaction 205 + rate-constant: {A: 3.3e+08, b: 1.5, Ea: 0.226} + note: |- + Reaction index: Chemkin #205; RMG #337 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(8), OH(7); H2NN(S)(18), NNH(71); +- equation: NNH(71) + H2NN(S)(18) <=> NNH(71) + N2H2(17) # Reaction 206 + rate-constant: {A: 0.84716, b: 3.912, Ea: 1.472} + note: |- + Reaction index: Chemkin #206; RMG #452 + Library reaction: primaryNitrogenLibrary + Flux pairs: H2NN(S)(18), N2H2(17); NNH(71), NNH(71); +- equation: NO(28) + H2NN(S)(18) <=> N2(2) + HNOH(76) # Reaction 207 + rate-constant: {A: 1.42556, b: 3.424, Ea: 0.467} + note: |- + Reaction index: Chemkin #207; RMG #462 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), HNOH(76); H2NN(S)(18), N2(2); +- equation: NH2(16) + HNOH(76) <=> H2O(9) + H2NN(S)(18) # Reaction 208 + rate-constant: {A: 8.8e+16, b: -1.08, Ea: 1.113} + note: |- + Reaction index: Chemkin #208; RMG #1068 + Library reaction: NOx2018 + Flux pairs: HNOH(76), H2O(9); NH2(16), H2NN(S)(18); +- equation: H(5) + H2NN(S)(18) <=> NNH(71) + H2(4) # Reaction 209 + rate-constant: {A: 4.8e+08, b: 1.5, Ea: -0.894} + note: |- + Reaction index: Chemkin #209; RMG #1091 + Library reaction: NOx2018 + Flux pairs: H2NN(S)(18), NNH(71); H(5), H2(4); +- equation: H(5) + H2NN(S)(18) <=> H(5) + N2H2(17) # Reaction 210 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #210; RMG #1092 + Library reaction: NOx2018 + Flux pairs: H2NN(S)(18), N2H2(17); H(5), H(5); +- equation: OH(7) + H2NN(S)(18) <=> NNH(71) + H2O(9) # Reaction 211 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1.192} + note: |- + Reaction index: Chemkin #211; RMG #1093 + Library reaction: NOx2018 + Flux pairs: OH(7), H2O(9); H2NN(S)(18), NNH(71); +- equation: OH(7) + H2NN(S)(18) => NO(28) + H(5) + NH2(16) # Reaction 212 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #212; RMG #1094 + Library reaction: NOx2018 + Flux pairs: OH(7), NO(28); H2NN(S)(18), H(5); H2NN(S)(18), NH2(16); +- equation: HO2(10) + H2NN(S)(18) => NO(28) + OH(7) + NH2(16) # Reaction 213 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #213; RMG #1095 + Library reaction: NOx2018 + Flux pairs: HO2(10), NO(28); H2NN(S)(18), NH2(16); H2NN(S)(18), OH(7); +- equation: HO2(10) + H2NN(S)(18) <=> NNH(71) + H2O2(11) # Reaction 214 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: -1.6} + note: |- + Reaction index: Chemkin #214; RMG #1096 + Library reaction: NOx2018 + Flux pairs: HO2(10), H2O2(11); H2NN(S)(18), NNH(71); +- equation: O2(3) + H2NN(S)(18) <=> NO2(60) + NH2(16) # Reaction 215 + rate-constant: {A: 1.5e+12, b: 0.0, Ea: 5.961} + note: |- + Reaction index: Chemkin #215; RMG #1097 + Library reaction: NOx2018 + Flux pairs: O2(3), NO2(60); H2NN(S)(18), NH2(16); +- equation: NH2(16) + H2NN(S)(18) <=> NNH(71) + NH3(1) # Reaction 216 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: -1.152} + note: |- + Reaction index: Chemkin #216; RMG #1098 + Library reaction: NOx2018 + Flux pairs: H2NN(S)(18), NNH(71); NH2(16), NH3(1); +- equation: H2NN(S)(18) <=> N2H2(17) # Reaction 217 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-0.2816, 0.6588, -0.1287, 4.505e-03] + - [6.357, 0.3223, 7.369e-04, -0.01177] + - [-0.1074, 0.05184, 0.01571, 6.378e-05] + - [-0.03879, 6.281e-03, 3.576e-03, 4.967e-04] + - [-0.01037, -8.02e-05, 5.408e-05, 1.823e-04] + - [-2.53e-03, -2.204e-04, -2.833e-05, 1.213e-05] + note: |- + Reaction index: Chemkin #217; RMG #1716 + PDep reaction: PDepNetwork #16 + Flux pairs: H2NN(S)(18), N2H2(17); +- equation: H(5) + NNH(71) <=> H2NN(S)(18) # Reaction 218 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.508, 0.4396, -0.1615, 0.02149] + - [-0.06425, -0.2297, 0.06513, 4.263e-03] + - [-0.1936, 0.02539, 2.926e-03, -8.304e-03] + - [-0.02797, 3.775e-03, -3.924e-03, 1.1e-03] + - [-2.227e-03, -2.99e-03, -5.411e-04, 1.391e-03] + - [-8.89e-03, 9.633e-03, -1.795e-03, -6.314e-04] + note: |- + Reaction index: Chemkin #218; RMG #2579 + PDep reaction: PDepNetwork #192 + Flux pairs: H(5), H2NN(S)(18); NNH(71), H2NN(S)(18); +- equation: H2NN(S)(18) <=> N2(2) + H2(4) # Reaction 219 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-2.39, 1.357, -0.0767, -0.02767] + - [7.56, 0.05902, 0.03011, 9.482e-03] + - [-0.1572, 0.02157, 0.01094, 3.393e-03] + - [-0.03063, -1.774e-03, -4.889e-04, 1.943e-04] + - [-8.971e-03, -3.932e-04, -1.456e-04, 1.649e-06] + - [-2.419e-03, 4.367e-05, -1.125e-06, -1.77e-05] + note: |- + Reaction index: Chemkin #219; RMG #1718 + PDep reaction: PDepNetwork #16 + Flux pairs: H2NN(S)(18), N2(2); H2NN(S)(18), H2(4); +- equation: N2H4(22) <=> H2(4) + H2NN(S)(18) # Reaction 220 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-10.35, 1.434, -0.03751, -0.01506] + - [10.91, 0.06546, 0.03592, 0.01352] + - [-0.1135, -5.519e-03, -2.222e-03, -1.51e-04] + - [-0.02894, -9.394e-04, -6.785e-04, -3.838e-04] + - [-3.28e-03, -9.201e-04, -4.865e-04, -1.713e-04] + - [-4.504e-03, 8.839e-04, 4.31e-04, 1.175e-04] + note: |- + Reaction index: Chemkin #220; RMG #1721 + PDep reaction: PDepNetwork #18 + Flux pairs: N2H4(22), H2(4); N2H4(22), H2NN(S)(18); +- equation: NH(37) + H2NN(S)(18) <=> NNH(71) + NH2(16) # Reaction 221 + rate-constant: {A: 3.4e+08, b: 1.5, Ea: 2.36} + note: |- + Reaction index: Chemkin #221; RMG #2444 + Template reaction: H_Abstraction + Flux pairs: H2NN(S)(18), NNH(71); NH(37), NH2(16); + Estimated using template [N5dc_H;Y_1centerbirad] for rate rule [N5dc_H;NH_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O2(3) + H2NN(S)(18) <=> HO2(10) + NNH(71) # Reaction 222 + rate-constant: {A: 2.520309e+09, b: 1.199, Ea: 28.205} + note: |- + Reaction index: Chemkin #222; RMG #2449 + Template reaction: H_Abstraction + Flux pairs: H2NN(S)(18), NNH(71); O2(3), HO2(10); + Estimated using average of templates [X_H;O2b] + [N5dc_H;Y_rad] for rate rule [N5dc_H;O2b] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: NNH(71) + NH2O(93) <=> HNO(63) + H2NN(S)(18) # Reaction 223 + rate-constant: {A: 7.383e+08, b: 1.263, Ea: 25.447} + note: |- + Reaction index: Chemkin #223; RMG #2466 + Template reaction: Disproportionation + Flux pairs: NH2O(93), HNO(63); NNH(71), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 +- equation: NO[O](227) + H2NN(S)(18) <=> NNH(71) + NH2OOH(133) # Reaction 224 + rate-constant: {A: 4.307142e+05, b: 2.16, Ea: 4.185} + note: |- + Reaction index: Chemkin #224; RMG #2488 + Template reaction: H_Abstraction + Flux pairs: H2NN(S)(18), NNH(71); NO[O](227), NH2OOH(133); + Estimated using average of templates [X_H;O_rad/NonDeO] + [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeO] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: NO(28) + H2NN(S)(18) <=> HNO(63) + NNH(71) # Reaction 225 + rate-constant: {A: 1.84e+06, b: 1.94, Ea: 0.87} + note: |- + Reaction index: Chemkin #225; RMG #2496 + Template reaction: H_Abstraction + Flux pairs: H2NN(S)(18), NNH(71); NO(28), HNO(63); + Estimated using template [N5dc_H;N3_rad] for rate rule [N5dc_H;N3d_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: NH2O(93) + H2NN(S)(18) <=> NNH(71) + NH2OH(94) # Reaction 226 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -0.79} + note: |- + Reaction index: Chemkin #226; RMG #2524 + Template reaction: H_Abstraction + Flux pairs: H2NN(S)(18), NNH(71); NH2O(93), NH2OH(94); + Estimated using template [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNOH(76) + H2NN(S)(18) <=> NNH(71) + NH2OH(94) # Reaction 227 + rate-constant: {A: 1.84e+06, b: 1.94, Ea: 0.87} + note: |- + Reaction index: Chemkin #227; RMG #2525 + Template reaction: H_Abstraction + Flux pairs: H2NN(S)(18), NNH(71); HNOH(76), NH2OH(94); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: NNH(71) + HNOH(76) <=> HNO(63) + H2NN(S)(18) # Reaction 228 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 21.269} + note: |- + Reaction index: Chemkin #228; RMG #2534 + Template reaction: Disproportionation + Flux pairs: HNOH(76), HNO(63); NNH(71), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: NNH(71) + NNH(71) <=> N2(2) + H2NN(S)(18) # Reaction 229 + rate-constant: {A: 3.6333e+08, b: 1.265, Ea: 0.0} + note: |- + Reaction index: Chemkin #229; RMG #2550 + Template reaction: Disproportionation + Flux pairs: NNH(71), N2(2); NNH(71), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S +- equation: N2O(59) (+M) <=> O(8) + N2(2) (+M) # Reaction 230 + type: falloff + low-P-rate-constant: {A: 9.3e+14, b: 0.0, Ea: 60.05} + high-P-rate-constant: {A: 7.9e+11, b: 0.0, Ea: 61.54} + note: |- + Reaction index: Chemkin #230; RMG #158 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(59), O(8); N2O(59), N2(2); +- equation: O(8) + N2O(59) <=> O2(3) + N2(2) # Reaction 231 + rate-constant: {A: 1.66e+12, b: 0.0, Ea: 11.65} + note: |- + Reaction index: Chemkin #231; RMG #159 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(59), O2(3); O(8), N2(2); +- equation: O(8) + N2O(59) <=> NO(28) + NO(28) # Reaction 232 + rate-constant: {A: 2.9e+13, b: 0.0, Ea: 23.151} + note: |- + Reaction index: Chemkin #232; RMG #160 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(59), NO(28); O(8), NO(28); +- equation: NO(28) + N2O(59) <=> NO2(60) + N2(2) # Reaction 233 + rate-constant: {A: 5.26e+05, b: 2.23, Ea: 46.286} + note: |- + Reaction index: Chemkin #233; RMG #164 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(59), NO2(60); NO(28), N2(2); +- equation: N2O(59) + OH(7) <=> N2(2) + HO2(10) # Reaction 234 + rate-constant: {A: 0.0129, b: 4.72, Ea: 36.565} + note: |- + Reaction index: Chemkin #234; RMG #165 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(59), HO2(10); OH(7), N2(2); +- equation: N2O(59) + OH(7) <=> NO(28) + HNO(63) # Reaction 235 + rate-constant: {A: 1.18e-04, b: 4.33, Ea: 25.039} + note: |- + Reaction index: Chemkin #235; RMG #166 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(59), HNO(63); OH(7), NO(28); +- equation: O(8) + NNH(71) <=> N2O(59) + H(5) # Reaction 236 + rate-constant: {A: 1.9e+14, b: -0.274, Ea: -0.022} + note: |- + Reaction index: Chemkin #236; RMG #168 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(8), N2O(59); NNH(71), H(5); +- equation: NO(28) + NH2(16) <=> N2O(59) + H2(4) # Reaction 237 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 15.7} + note: |- + Reaction index: Chemkin #237; RMG #233 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), N2O(59); NH2(16), H2(4); +- equation: NO(28) + NH(37) <=> N2O(59) + H(5) # Reaction 238 + rate-constant: {A: 1.8e+14, b: -0.351, Ea: -0.244} + note: |- + Reaction index: Chemkin #238; RMG #234 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), N2O(59); NH(37), H(5); +- equation: NO2(60) + NH2(16) <=> N2O(59) + H2O(9) # Reaction 239 + rate-constant: {A: 4.3e+17, b: -1.874, Ea: 0.588} + note: |- + Reaction index: Chemkin #239; RMG #260 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), N2O(59); NH2(16), H2O(9); +- equation: N2O(59) + H(5) <=> N2(2) + OH(7) # Reaction 240 + rate-constant: {A: 6.4e+07, b: 1.835, Ea: 13.492} + note: |- + Reaction index: Chemkin #240; RMG #268 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(59), OH(7); H(5), N2(2); +- equation: NO2(60) + NH(37) + M <=> N2O(59) + OH(7) + M # Reaction 241 + type: three-body + rate-constant: {A: 2.08e+13, b: -0.49, Ea: 0.715} + note: |- + Reaction index: Chemkin #241; RMG #281 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), N2O(59); NH(37), OH(7); +- equation: HNO(63) + HNO(63) <=> N2O(59) + H2O(9) # Reaction 242 + rate-constant: {A: 9.0e+08, b: 0.0, Ea: 3.1} + note: |- + Reaction index: Chemkin #242; RMG #1052 + Library reaction: NOx2018 + Flux pairs: HNO(63), N2O(59); HNO(63), H2O(9); +- equation: NO(28) + N2H2(17) <=> N2O(59) + NH2(16) # Reaction 243 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 11.922} + note: |- + Reaction index: Chemkin #243; RMG #1088 + Library reaction: NOx2018 + Flux pairs: NO(28), N2O(59); N2H2(17), NH2(16); +- equation: O2(3) + NNH(71) <=> N2O(59) + OH(7) # Reaction 244 + rate-constant: {A: 2.9e+11, b: -0.34, Ea: 2.453} + note: |- + Reaction index: Chemkin #244; RMG #1636 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: O2(3), N2O(59); NNH(71), OH(7); +- equation: N2O(59) + NH(37) <=> N2(2) + HNO(63) # Reaction 245 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [1.336, -1.814e-06, -1.112e-06, -5.215e-07] + - [3.275, 7.497e-07, 4.595e-07, 2.156e-07] + - [1.808e-04, 5.157e-10, 3.162e-10, 1.484e-10] + - [-2.607e-03, 2.935e-09, 1.799e-09, 8.439e-10] + - [-1.009e-03, 3.827e-10, 2.345e-10, 1.1e-10] + - [-3.107e-04, 9.871e-11, 6.05e-11, 2.838e-11] + note: |- + Reaction index: Chemkin #245; RMG #5574 + PDep reaction: PDepNetwork #268 + Flux pairs: N2O(59), HNO(63); NH(37), N2(2); +- equation: NH(37) + NH2(16) <=> H(5) + H2NN(S)(18) # Reaction 246 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.425, -0.1601, -0.07998, -0.02453] + - [-0.9161, 0.1455, 0.06709, 0.01608] + - [-0.2582, -5.936e-03, 8.073e-04, 3.055e-03] + - [-0.04686, -3.37e-03, -1.849e-03, -5.673e-04] + - [-0.01027, -5.487e-04, -3.887e-04, -2.177e-04] + - [-2.516e-03, -3.299e-05, -3.434e-05, -2.852e-05] + note: |- + Reaction index: Chemkin #246; RMG #2789 + PDep reaction: PDepNetwork #146 + Flux pairs: NH2(16), H2NN(S)(18); NH(37), H(5); +- equation: NO2(60) + NH3(1) <=> H(5) + H2NNO2(98) # Reaction 247 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-15.84, -1.031e-03, -6.31e-04, -2.952e-04] + - [13.45, -1.325e-03, -8.104e-04, -3.79e-04] + - [0.04225, -1.587e-04, -9.688e-05, -4.512e-05] + - [-0.04248, 3.603e-04, 2.205e-04, 1.031e-04] + - [0.02046, 2.788e-04, 1.704e-04, 7.95e-05] + - [0.01697, 8.734e-05, 5.324e-05, 2.473e-05] + note: |- + Reaction index: Chemkin #247; RMG #2424 + PDep reaction: PDepNetwork #109 + Flux pairs: NO2(60), H2NNO2(98); NH3(1), H(5); +- equation: NO2(60) + NH2(16) <=> H2NNO2(98) # Reaction 248 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.55, 0.5794, -0.1172, 4.535e-03] + - [-0.5603, 0.3874, -4.892e-03, -0.0151] + - [-0.1629, 0.07535, 0.01664, -1.488e-03] + - [-0.0395, 6.38e-03, 4.839e-03, 1.187e-03] + - [-6.082e-03, -2.569e-03, 3.597e-04, 4.277e-04] + - [6.724e-04, -1.648e-03, -2.791e-04, 2.758e-05] + note: |- + Reaction index: Chemkin #248; RMG #2781 + PDep reaction: PDepNetwork #115 + Flux pairs: NO2(60), H2NNO2(98); NH2(16), H2NNO2(98); +- equation: NH2(16) + N2H3(15) <=> N2H2(17) + NH3(1) # Reaction 249 + type: Chebyshev + temperature-range: [300.0, 3000.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.155, -0.4712, -0.1417, -0.01161] + - [1.489, 0.582, 0.1499, 6.577e-05] + - [0.2631, -0.0617, 0.01702, 0.01594] + - [0.1027, -0.05609, -0.02267, -1.165e-03] + - [0.05981, -4.609e-03, -7.838e-03, -3.901e-03] + - [0.0288, 6.101e-03, 1.579e-03, -8.454e-04] + note: |- + Reaction index: Chemkin #249; RMG #56 + Library reaction: HydrazinePDep + Flux pairs: N2H3(15), N2H2(17); NH2(16), NH3(1); +- equation: NH2(16) + N2H3(15) <=> N2H2(17) + NH3(1) # Reaction 250 + rate-constant: {A: 9.2e+05, b: 1.94, Ea: -1.152} + note: |- + Reaction index: Chemkin #250; RMG #57 + Library reaction: HydrazinePDep + Flux pairs: N2H3(15), N2H2(17); NH2(16), NH3(1); +- equation: NH2(16) + N2H3(15) <=> H2NN(S)(18) + NH3(1) # Reaction 251 + type: Chebyshev + temperature-range: [300.0, 3000.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.86, -0.7205, -0.1358, 1.997e-03] + - [0.3031, 0.8023, 0.1103, -0.01647] + - [-0.01974, 0.01336, 0.04838, 0.01213] + - [0.01467, -0.08085, -0.01121, 4.424e-03] + - [0.0409, -0.02737, -0.01294, -1.374e-03] + - [0.02875, 1.341e-03, -3.043e-03, -1.334e-03] + note: |- + Reaction index: Chemkin #251; RMG #60 + Library reaction: HydrazinePDep + Flux pairs: N2H3(15), H2NN(S)(18); NH2(16), NH3(1); +- equation: NH2(16) + N2H3(15) <=> H2NN(S)(18) + NH3(1) # Reaction 252 + rate-constant: {A: 13.03, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #252; RMG #61 + Library reaction: HydrazinePDep + Flux pairs: N2H3(15), H2NN(S)(18); NH2(16), NH3(1); +- equation: N2H3(15) + N2H3(15) <=> H2NN(S)(18) + N2H4(22) # Reaction 253 + type: Chebyshev + temperature-range: [300.0, 3000.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.894, -0.08512, -0.03811, -0.01127] + - [1.552, 0.131, 0.05649, 0.01566] + - [0.3602, -0.05453, -0.01962, -3.593e-03] + - [0.1238, 5.699e-03, -1.158e-03, -1.786e-03] + - [0.04925, 3.922e-03, 2.622e-03, 8.463e-04] + - [0.01833, -5.031e-04, 1.436e-04, 3.22e-04] + note: |- + Reaction index: Chemkin #253; RMG #71 + Library reaction: HydrazinePDep + Flux pairs: N2H3(15), N2H4(22); N2H3(15), H2NN(S)(18); +- equation: NO(28) + N2H4(22) <=> HNO(63) + N2H3(15) # Reaction 254 + rate-constant: {A: 64.4, b: 3.16, Ea: 30.488} + note: |- + Reaction index: Chemkin #254; RMG #184 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), HNO(63); N2H4(22), N2H3(15); +- equation: HNO(63) + N2H3(15) <=> HNOH(76) + N2H2(17) # Reaction 255 + rate-constant: {A: 4.85e-17, b: 8.15, Ea: 0.904} + note: |- + Reaction index: Chemkin #255; RMG #188 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(63), HNOH(76); N2H3(15), N2H2(17); +- equation: N2H4(22) (+M) <=> H(5) + N2H3(15) (+M) # Reaction 256 + type: falloff + low-P-rate-constant: {A: 1.95e+47, b: -8.5, Ea: 82.384} + high-P-rate-constant: {A: 5.69e+14, b: -0.28, Ea: 81.034} + note: |- + Reaction index: Chemkin #256; RMG #192 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H4(22), H(5); N2H4(22), N2H3(15); + Reaction library: 'primaryNitrogenLibrary' +- equation: NH(37) + N2H4(22) <=> NH2(16) + N2H3(15) # Reaction 257 + rate-constant: {A: 60.9, b: 3.61, Ea: 5.808} + note: |- + Reaction index: Chemkin #257; RMG #318 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H4(22), N2H3(15); NH(37), NH2(16); +- equation: N2H3(15) (+M) <=> H(5) + N2H2(17) (+M) # Reaction 258 + type: falloff + low-P-rate-constant: {A: 3.84e+40, b: -6.88, Ea: 54.463} + high-P-rate-constant: {A: 1.275e+11, b: 0.819, Ea: 48.065} + Troe: {A: 0.842, T3: 8.0e+04, T1: 28.0, T2: 7300.0} + efficiencies: {Ar: 1.0, N2(2): 2.0} + note: |- + Reaction index: Chemkin #258; RMG #375 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H3(15), H(5); N2H3(15), N2H2(17); +- equation: H(5) + N2H3(15) <=> H2(4) + N2H2(17) # Reaction 259 + rate-constant: {A: 7476.0, b: 2.796, Ea: 4.684} + note: |- + Reaction index: Chemkin #259; RMG #376 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H3(15), N2H2(17); H(5), H2(4); +- equation: H(5) + N2H3(15) <=> H2(4) + H2NN(S)(18) # Reaction 260 + rate-constant: {A: 6.243e+06, b: 1.89, Ea: 0.247} + note: |- + Reaction index: Chemkin #260; RMG #377 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H3(15), H2NN(S)(18); H(5), H2(4); +- equation: HO2(10) + N2H4(22) <=> H2O2(11) + N2H3(15) # Reaction 261 + rate-constant: {A: 4.31241e-03, b: 4.186, Ea: 2.115} + note: |- + Reaction index: Chemkin #261; RMG #417 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(10), H2O2(11); N2H4(22), N2H3(15); +- equation: HNOH(76) + N2H3(15) <=> HNO(63) + N2H4(22) # Reaction 262 + rate-constant: {A: 3.63865, b: 3.214, Ea: -0.659} + note: |- + Reaction index: Chemkin #262; RMG #418 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(76), HNO(63); N2H3(15), N2H4(22); +- equation: NNH(71) + N2H4(22) <=> N2H2(17) + N2H3(15) # Reaction 263 + rate-constant: {A: 8.90238e-06, b: 5.001, Ea: 20.352} + note: |- + Reaction index: Chemkin #263; RMG #419 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H4(22), N2H3(15); NNH(71), N2H2(17); +- equation: HNOH(76) + N2H4(22) <=> NH2OH(94) + N2H3(15) # Reaction 264 + rate-constant: {A: 1.16857e-06, b: 4.973, Ea: 4.783} + note: |- + Reaction index: Chemkin #264; RMG #420 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(76), NH2OH(94); N2H4(22), N2H3(15); +- equation: NH2OH(94) + N2H3(15) <=> NH2O(93) + N2H4(22) # Reaction 265 + rate-constant: {A: 0.284206, b: 3.409, Ea: 8.535} + note: |- + Reaction index: Chemkin #265; RMG #422 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(94), NH2O(93); N2H3(15), N2H4(22); +- equation: NH2(16) + HNOH(76) <=> OH(7) + N2H3(15) # Reaction 266 + rate-constant: {A: 10.0, b: 3.46, Ea: -0.467} + note: |- + Reaction index: Chemkin #266; RMG #1067 + Library reaction: NOx2018 + Flux pairs: HNOH(76), OH(7); NH2(16), N2H3(15); +- equation: H(5) + N2H4(22) <=> H2(4) + N2H3(15) # Reaction 267 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 2.5} + note: |- + Reaction index: Chemkin #267; RMG #1069 + Library reaction: NOx2018 + Flux pairs: N2H4(22), N2H3(15); H(5), H2(4); +- equation: O(8) + N2H4(22) <=> OH(7) + N2H3(15) # Reaction 268 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: -1.27} + note: |- + Reaction index: Chemkin #268; RMG #1071 + Library reaction: NOx2018 + Flux pairs: O(8), OH(7); N2H4(22), N2H3(15); +- equation: OH(7) + N2H4(22) <=> H2O(9) + N2H3(15) # Reaction 269 + rate-constant: {A: 1.3e+13, b: 0.0, Ea: -0.318} + note: |- + Reaction index: Chemkin #269; RMG #1073 + Library reaction: NOx2018 + Flux pairs: OH(7), H2O(9); N2H4(22), N2H3(15); +- equation: NH2(16) + N2H4(22) <=> NH3(1) + N2H3(15) # Reaction 270 + rate-constant: {A: 0.76, b: 4.0, Ea: 4.048} + note: |- + Reaction index: Chemkin #270; RMG #1074 + Library reaction: NOx2018 + Flux pairs: N2H4(22), N2H3(15); NH2(16), NH3(1); +- equation: O(8) + N2H3(15) <=> OH(7) + N2H2(17) # Reaction 271 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: -0.646} + note: |- + Reaction index: Chemkin #271; RMG #1075 + Library reaction: NOx2018 + Flux pairs: O(8), OH(7); N2H3(15), N2H2(17); +- equation: O(8) + N2H3(15) <=> HNO(63) + NH2(16) # Reaction 272 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #272; RMG #1076 + Library reaction: NOx2018 + Flux pairs: O(8), HNO(63); N2H3(15), NH2(16); +- equation: O(8) + N2H3(15) => NO(28) + H(5) + NH2(16) # Reaction 273 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #273; RMG #1077 + Library reaction: NOx2018 + Flux pairs: O(8), NO(28); N2H3(15), H(5); N2H3(15), NH2(16); +- equation: OH(7) + N2H3(15) <=> H2O(9) + N2H2(17) # Reaction 274 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: -1.192} + note: |- + Reaction index: Chemkin #274; RMG #1078 + Library reaction: NOx2018 + Flux pairs: OH(7), H2O(9); N2H3(15), N2H2(17); +- equation: OH(7) + N2H3(15) <=> H2O(9) + H2NN(S)(18) # Reaction 275 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #275; RMG #1079 + Library reaction: NOx2018 + Flux pairs: OH(7), H2O(9); N2H3(15), H2NN(S)(18); +- equation: OH(7) + N2H3(15) <=> HNO(63) + NH3(1) # Reaction 276 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 15.0} + note: |- + Reaction index: Chemkin #276; RMG #1080 + Library reaction: NOx2018 + Flux pairs: OH(7), HNO(63); N2H3(15), NH3(1); +- equation: HO2(10) + N2H3(15) <=> H2O2(11) + N2H2(17) # Reaction 277 + rate-constant: {A: 1.4e+04, b: 2.69, Ea: -1.6} + note: |- + Reaction index: Chemkin #277; RMG #1081 + Library reaction: NOx2018 + Flux pairs: HO2(10), H2O2(11); N2H3(15), N2H2(17); +- equation: HO2(10) + N2H3(15) <=> O2(3) + N2H4(22) # Reaction 278 + rate-constant: {A: 9.2e+05, b: 1.94, Ea: 2.126} + note: |- + Reaction index: Chemkin #278; RMG #1082 + Library reaction: NOx2018 + Flux pairs: HO2(10), O2(3); N2H3(15), N2H4(22); +- equation: NH(37) + N2H3(15) <=> NH2(16) + N2H2(17) # Reaction 279 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #279; RMG #1083 + Library reaction: NOx2018 + Flux pairs: N2H3(15), N2H2(17); NH(37), NH2(16); +- equation: NH2(16) + NH2(16) <=> H(5) + N2H3(15) # Reaction 280 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 9.2e+11, b: -0.01, Ea: 10.014} + - {P: 1.0 atm, A: 1.2e+12, b: -0.03, Ea: 10.084} + - {P: 10.0 atm, A: 4.7e+12, b: -0.2, Ea: 10.62} + note: |- + Reaction index: Chemkin #280; RMG #1622 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NH2(16), N2H3(15); NH2(16), H(5); +- equation: NNH(71) + N2H3(15) <=> N2(2) + N2H4(22) # Reaction 281 + rate-constant: {A: 3.6333e+08, b: 1.265, Ea: 0.0} + note: |- + Reaction index: Chemkin #281; RMG #1817 + Template reaction: Disproportionation + Flux pairs: N2H3(15), N2H4(22); NNH(71), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S +- equation: NO[O](227) + N2H4(22) <=> NH2OOH(133) + N2H3(15) # Reaction 282 + rate-constant: {A: 1.16e+05, b: 2.69, Ea: -1.6} + note: |- + Reaction index: Chemkin #282; RMG #1818 + Template reaction: H_Abstraction + Flux pairs: NO[O](227), NH2OOH(133); N2H4(22), N2H3(15); + From training reaction 724 used for N3s/H2/NonDeN;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeN;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: NH2O(93) + N2H3(15) <=> HNO(63) + N2H4(22) # Reaction 283 + rate-constant: {A: 7.383e+08, b: 1.263, Ea: 3.576} + note: |- + Reaction index: Chemkin #283; RMG #1885 + Template reaction: Disproportionation + Flux pairs: NH2O(93), HNO(63); N2H3(15), N2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 +- equation: O2(3) + N2H3(15) <=> HO2(10) + N2H2(17) # Reaction 284 + rate-constant: {A: 2.892e+13, b: 0.0, Ea: 20.696} + note: |- + Reaction index: Chemkin #284; RMG #2272 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(10); N2H3(15), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + Multiplied by reaction path degeneracy 4.0 +- equation: N2H3(15) + N2H3(15) <=> N2H2(17) + N2H4(22) # Reaction 285 + rate-constant: {A: 7.2666e+08, b: 1.265, Ea: 0.199} + note: |- + Reaction index: Chemkin #285; RMG #2278 + Template reaction: Disproportionation + Flux pairs: N2H3(15), N2H4(22); N2H3(15), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S + Multiplied by reaction path degeneracy 2.0 +- equation: NO[O](227) + N2H3(15) <=> N2H2(17) + NH2OOH(133) # Reaction 286 + rate-constant: {A: 5.8e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #286; RMG #2283 + Template reaction: Disproportionation + Flux pairs: NO[O](227), NH2OOH(133); N2H3(15), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: NO(28) + N2H3(15) <=> HNO(63) + N2H2(17) # Reaction 287 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 11.959} + note: |- + Reaction index: Chemkin #287; RMG #2287 + Template reaction: Disproportionation + Flux pairs: NO(28), N2H2(17); N2H3(15), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + Multiplied by reaction path degeneracy 2.0 +- equation: NH2O(93) + N2H3(15) <=> N2H2(17) + NH2OH(94) # Reaction 288 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 2.357} + note: |- + Reaction index: Chemkin #288; RMG #2297 + Template reaction: Disproportionation + Flux pairs: NH2O(93), NH2OH(94); N2H3(15), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: HNOH(76) + N2H3(15) <=> N2H2(17) + NH2OH(94) # Reaction 289 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 1.076} + note: |- + Reaction index: Chemkin #289; RMG #2298 + Template reaction: Disproportionation + Flux pairs: HNOH(76), NH2OH(94); N2H3(15), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + Multiplied by reaction path degeneracy 2.0 +- equation: NNH(71) + N2H3(15) <=> N2H2(17) + N2H2(17) # Reaction 290 + rate-constant: {A: 7.2666e+08, b: 1.265, Ea: 3.164} + note: |- + Reaction index: Chemkin #290; RMG #2306 + Template reaction: Disproportionation + Flux pairs: NNH(71), N2H2(17); N2H3(15), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S + Multiplied by reaction path degeneracy 2.0 +- equation: H2NN(S)(18) + N2H3(15) <=> NNH(71) + N2H4(22) # Reaction 291 + rate-constant: {A: 1.84e+06, b: 1.94, Ea: 0.87} + note: |- + Reaction index: Chemkin #291; RMG #2463 + Template reaction: H_Abstraction + Flux pairs: H2NN(S)(18), NNH(71); N2H3(15), N2H4(22); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: NH(37) + N2H3(15) <=> NH2(16) + H2NN(S)(18) # Reaction 292 + rate-constant: {A: 1.59386e+10, b: 0.994, Ea: 5.071} + note: |- + Reaction index: Chemkin #292; RMG #2585 + Template reaction: Disproportionation + Flux pairs: N2H3(15), H2NN(S)(18); NH(37), NH2(16); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS +- equation: O2(3) + N2H3(15) <=> HO2(10) + H2NN(S)(18) # Reaction 293 + rate-constant: {A: 1.446e+13, b: 0.0, Ea: 34.113} + note: |- + Reaction index: Chemkin #293; RMG #2589 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(10); N2H3(15), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + Multiplied by reaction path degeneracy 2.0 +- equation: HO2(10) + N2H3(15) <=> H2O2(11) + H2NN(S)(18) # Reaction 294 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: 2.885} + note: |- + Reaction index: Chemkin #294; RMG #2599 + Template reaction: Disproportionation + Flux pairs: HO2(10), H2O2(11); N2H3(15), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1 +- equation: O(8) + N2H3(15) <=> OH(7) + H2NN(S)(18) # Reaction 295 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: 2.18} + note: |- + Reaction index: Chemkin #295; RMG #2609 + Template reaction: Disproportionation + Flux pairs: O(8), OH(7); N2H3(15), H2NN(S)(18); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N +- equation: NO[O](227) + N2H3(15) <=> H2NN(S)(18) + NH2OOH(133) # Reaction 296 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: 3.09} + note: |- + Reaction index: Chemkin #296; RMG #2614 + Template reaction: Disproportionation + Flux pairs: NO[O](227), NH2OOH(133); N2H3(15), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1 +- equation: NO(28) + N2H3(15) <=> HNO(63) + H2NN(S)(18) # Reaction 297 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 26.428} + note: |- + Reaction index: Chemkin #297; RMG #2618 + Template reaction: Disproportionation + Flux pairs: NO(28), HNO(63); N2H3(15), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: NH2O(93) + N2H3(15) <=> H2NN(S)(18) + NH2OH(94) # Reaction 298 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 9.645} + note: |- + Reaction index: Chemkin #298; RMG #2635 + Template reaction: Disproportionation + Flux pairs: NH2O(93), NH2OH(94); N2H3(15), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 +- equation: HNOH(76) + N2H3(15) <=> H2NN(S)(18) + NH2OH(94) # Reaction 299 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 6.7} + note: |- + Reaction index: Chemkin #299; RMG #2637 + Template reaction: Disproportionation + Flux pairs: HNOH(76), NH2OH(94); N2H3(15), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: NNH(71) + N2H3(15) <=> H2NN(S)(18) + N2H2(17) # Reaction 300 + rate-constant: {A: 1.08999e+09, b: 1.265, Ea: 13.392} + note: |- + Reaction index: Chemkin #300; RMG #2652 + Template reaction: Disproportionation + Flux pairs: N2H3(15), N2H2(17); NNH(71), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S + Multiplied by reaction path degeneracy 3.0 +- equation: NNH(71) + N2H3(15) <=> H2NN(S)(18) + H2NN(S)(18) # Reaction 301 + rate-constant: {A: 3.6333e+08, b: 1.265, Ea: 31.157} + note: |- + Reaction index: Chemkin #301; RMG #2658 + Template reaction: Disproportionation + Flux pairs: N2H3(15), H2NN(S)(18); NNH(71), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S +- equation: NO(28) + N2H3(15) <=> N2O(59) + NH3(1) # Reaction 302 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [6.832, -0.1432, -0.06377, -0.01552] + - [2.147, 0.1722, 0.07178, 0.01403] + - [0.1098, -0.02997, -7.908e-03, 1.587e-03] + - [0.02373, -7.465e-03, -4.509e-03, -1.629e-03] + - [6.706e-03, 1.155e-03, 9.159e-05, -3.164e-04] + - [1.681e-03, 8.27e-04, 4.296e-04, 1.13e-04] + note: |- + Reaction index: Chemkin #302; RMG #3032 + PDep reaction: PDepNetwork #298 + Flux pairs: NO(28), N2O(59); N2H3(15), NH3(1); +- equation: NH(37) + NH2(16) <=> N2H3(15) # Reaction 303 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.83, 0.803, -0.1381, -4.381e-03] + - [-0.5065, 0.3313, 0.02562, -0.01238] + - [-0.1517, 0.03543, 0.01552, 1.942e-03] + - [-0.03688, 2.197e-03, 2.197e-03, 9.745e-04] + - [-9.497e-03, -3.468e-05, 1.203e-04, 1.094e-04] + - [-2.471e-03, -4.986e-05, -1.062e-05, -3.293e-06] + note: |- + Reaction index: Chemkin #303; RMG #2788 + PDep reaction: PDepNetwork #146 + Flux pairs: NH(37), N2H3(15); NH2(16), N2H3(15); +- equation: H(5) + H2NN(S)(18) <=> N2H3(15) # Reaction 304 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [7.43, 1.305, -0.09582, -0.02826] + - [-0.6772, 0.1491, 0.06583, 0.01342] + - [-0.4124, 5.065e-04, 4.093e-03, 3.962e-03] + - [-0.08537, -1.654e-03, -7.604e-04, -4.672e-05] + - [-0.01914, -4.166e-04, -2.644e-04, -1.249e-04] + - [-4.435e-03, -9.378e-05, -5.863e-05, -2.924e-05] + note: |- + Reaction index: Chemkin #304; RMG #2879 + PDep reaction: PDepNetwork #224 + Flux pairs: H(5), N2H3(15); H2NN(S)(18), N2H3(15); +- equation: O2(3) + N2H3(15) <=> HO2(10) + N2H2(17) # Reaction 305 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [0.5802, -9.082e-04, -5.557e-04, -2.598e-04] + - [5.866, -1.422e-03, -8.698e-04, -4.065e-04] + - [0.07233, -8.636e-04, -5.279e-04, -2.464e-04] + - [0.01182, -4.465e-04, -2.726e-04, -1.27e-04] + - [1.358e-04, -2.032e-04, -1.239e-04, -5.759e-05] + - [-1.37e-03, -8.167e-05, -4.97e-05, -2.302e-05] + note: |- + Reaction index: Chemkin #305; RMG #3023 + PDep reaction: PDepNetwork #280 + Flux pairs: O2(3), HO2(10); N2H3(15), N2H2(17); +- equation: HONO(77) + N2H3(15) <=> NO(28) + H2O(9) + N2H2(17) # Reaction 306 + rate-constant: {A: 2.79e-08, b: 5.51, Ea: 11.112} + note: |- + Reaction index: Chemkin #306; RMG #190 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(77), NO(28); N2H3(15), N2H2(17); N2H3(15), H2O(9); +- equation: NO2(60) + N2H4(22) <=> HONO(77) + N2H3(15) # Reaction 307 + rate-constant: {A: 3.23, b: 3.56, Ea: 0.763} + note: |- + Reaction index: Chemkin #307; RMG #195 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), HONO(77); N2H4(22), N2H3(15); +- equation: NO2(60) + N2H3(15) <=> HONO(77) + N2H2(17) # Reaction 308 + rate-constant: {A: 2.4e+55, b: -16.7, Ea: -14.397} + note: |- + Reaction index: Chemkin #308; RMG #201 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), HONO(77); N2H3(15), N2H2(17); +- equation: NO2(60) + N2H2(17) <=> HONO(77) + NNH(71) # Reaction 309 + duplicate: true + rate-constant: {A: 1.25, b: 3.8, Ea: 10.41} + note: |- + Reaction index: Chemkin #309; RMG #211 + Library reaction: primaryNitrogenLibrary +- equation: NO2(60) + N2H2(17) <=> HONO(77) + NNH(71) # Reaction 310 + duplicate: true + rate-constant: {A: 0.233, b: 3.5, Ea: -0.129} + note: |- + Reaction index: Chemkin #310; RMG #211 + Library reaction: primaryNitrogenLibrary +- equation: HONO(77) + NH2(16) <=> NO2(60) + NH3(1) # Reaction 311 + rate-constant: {A: 6400.0, b: 2.34, Ea: -3.2} + note: |- + Reaction index: Chemkin #311; RMG #257 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(77), NO2(60); NH2(16), NH3(1); +- equation: NO2(60) + HNO(63) <=> NO(28) + HONO(77) # Reaction 312 + rate-constant: {A: 784.7, b: 3.1, Ea: 3.882} + note: |- + Reaction index: Chemkin #312; RMG #267 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), HONO(77); HNO(63), NO(28); +- equation: H(5) + HONO(77) <=> NO2(60) + H2(4) # Reaction 313 + rate-constant: {A: 2.01e+08, b: 1.55, Ea: 6.614} + note: |- + Reaction index: Chemkin #313; RMG #271 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(77), NO2(60); H(5), H2(4); +- equation: H(5) + HONO(77) <=> OH(7) + HNO(63) # Reaction 314 + rate-constant: {A: 5.64e+10, b: 0.86, Ea: 4.97} + note: |- + Reaction index: Chemkin #314; RMG #274 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(77), HNO(63); H(5), OH(7); +- equation: HONO(77) + HONO(77) <=> NO(28) + NO2(60) + H2O(9) # Reaction 315 + rate-constant: {A: 0.349, b: 3.64, Ea: 12.14} + note: |- + Reaction index: Chemkin #315; RMG #275 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(77), NO2(60); HONO(77), H2O(9); HONO(77), NO(28); +- equation: NO(28) + OH(7) (+M) <=> HONO(77) (+M) # Reaction 316 + type: falloff + low-P-rate-constant: {A: 3.4e+23, b: -2.5, Ea: 0.0} + high-P-rate-constant: {A: 1.1e+14, b: 0.3, Ea: 0.0} + Troe: {A: 0.75, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} + efficiencies: {Ar: 1.1, N2(2): 2.0, NH3(1): 4.0} + note: |- + Reaction index: Chemkin #316; RMG #388 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), HONO(77); OH(7), HONO(77); +- equation: NO2(60) + NH2O(93) <=> HNO(63) + HONO(77) # Reaction 317 + rate-constant: {A: 8.0e+11, b: 0.0, Ea: 6.0} + note: |- + Reaction index: Chemkin #317; RMG #390 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), HONO(77); NH2O(93), HNO(63); +- equation: HO2(10) + HONO(77) <=> NO2(60) + H2O2(11) # Reaction 318 + rate-constant: {A: 4.05386e-06, b: 5.046, Ea: 9.267} + note: |- + Reaction index: Chemkin #318; RMG #437 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(77), NO2(60); HO2(10), H2O2(11); +- equation: HONO(77) + HNOH(76) <=> NO2(60) + NH2OH(94) # Reaction 319 + rate-constant: {A: 2731.65, b: 2.311, Ea: 4.392} + note: |- + Reaction index: Chemkin #319; RMG #439 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(77), NO2(60); HNOH(76), NH2OH(94); +- equation: H(5) + HONO(77) <=> NO(28) + H2O(9) # Reaction 320 + rate-constant: {A: 502.962, b: 3.308, Ea: 9.894} + note: |- + Reaction index: Chemkin #320; RMG #443 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(77), NO(28); H(5), H2O(9); +- equation: NO2(60) + NH2OH(94) <=> HONO(77) + NH2O(93) # Reaction 321 + rate-constant: {A: 1.28207e-07, b: 5.412, Ea: 5.628} + note: |- + Reaction index: Chemkin #321; RMG #444 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), HONO(77); NH2OH(94), NH2O(93); +- equation: NH(37) + HONO(77) <=> NO2(60) + NH2(16) # Reaction 322 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #322; RMG #1027 + Library reaction: NOx2018 + Flux pairs: HONO(77), NO2(60); NH(37), NH2(16); +- equation: NO2(60) + HNOH(76) <=> HNO(63) + HONO(77) # Reaction 323 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 2.0} + note: |- + Reaction index: Chemkin #323; RMG #1048 + Library reaction: NOx2018 + Flux pairs: NO2(60), HONO(77); HNOH(76), HNO(63); +- equation: NO2(60) + HO2(10) <=> O2(3) + HONO(77) # Reaction 324 + rate-constant: {A: 1.9, b: 3.32, Ea: 3.044} + note: |- + Reaction index: Chemkin #324; RMG #1054 + Library reaction: NOx2018 + Flux pairs: NO2(60), HONO(77); HO2(10), O2(3); +- equation: O(8) + HONO(77) <=> NO2(60) + OH(7) # Reaction 325 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 5.96} + note: |- + Reaction index: Chemkin #325; RMG #1056 + Library reaction: NOx2018 + Flux pairs: HONO(77), NO2(60); O(8), OH(7); +- equation: OH(7) + HONO(77) <=> NO2(60) + H2O(9) # Reaction 326 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: -0.52} + note: |- + Reaction index: Chemkin #326; RMG #1057 + Library reaction: NOx2018 + Flux pairs: HONO(77), NO2(60); OH(7), H2O(9); +- equation: HONO(77) + NO[O](227) <=> NO2(60) + NH2OOH(133) # Reaction 327 + rate-constant: {A: 4486.829, b: 2.72, Ea: 5.736} + note: |- + Reaction index: Chemkin #327; RMG #2042 + Template reaction: H_Abstraction + Flux pairs: HONO(77), NO2(60); NO[O](227), NH2OOH(133); + Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: NO2(60) + NNH(71) <=> N2(2) + HONO(77) # Reaction 328 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #328; RMG #2506 + Template reaction: Disproportionation + Flux pairs: NNH(71), N2(2); NO2(60), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: NO2(60) + H2NN(S)(18) <=> HONO(77) + NNH(71) # Reaction 329 + rate-constant: {A: 0.678292, b: 3.755, Ea: 8.482} + note: |- + Reaction index: Chemkin #329; RMG #2628 + Template reaction: H_Abstraction + Flux pairs: NO2(60), HONO(77); H2NN(S)(18), NNH(71); + Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: NO2(60) + N2H3(15) <=> HONO(77) + H2NN(S)(18) # Reaction 330 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 9.084} + note: |- + Reaction index: Chemkin #330; RMG #2952 + Template reaction: Disproportionation + Flux pairs: N2H3(15), H2NN(S)(18); NO2(60), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: NO2(60) + H(5) <=> HONO(77) # Reaction 331 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [13.0, 0.6297, -0.1065, 1.21e-03] + - [-0.3848, 0.2857, 0.01005, -6.979e-03] + - [-0.1153, 0.04235, 9.228e-03, 2.69e-04] + - [-0.02886, 3.913e-03, 1.569e-03, 4.184e-04] + - [-0.01127, 2.306e-03, 3.157e-04, 1.002e-05] + - [-8.058e-03, 3.19e-03, 2.863e-04, -8.415e-05] + note: |- + Reaction index: Chemkin #331; RMG #3043 + PDep reaction: PDepNetwork #120 + Flux pairs: NO2(60), HONO(77); H(5), HONO(77); +- equation: N2(2) + HONO(77) <=> NO2(60) + NNH(71) # Reaction 332 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-15.81, -8.148e-04, -4.986e-04, -2.332e-04] + - [13.56, 1.406e-04, 8.523e-05, 3.918e-05] + - [0.1135, -3.135e-04, -1.915e-04, -8.921e-05] + - [0.0201, -9.381e-06, -5.964e-06, -2.976e-06] + - [3.306e-03, -1.545e-06, -8.925e-07, -3.732e-07] + - [5.615e-04, 1.835e-06, 1.129e-06, 5.338e-07] + note: |- + Reaction index: Chemkin #332; RMG #3197 + PDep reaction: PDepNetwork #318 + Flux pairs: HONO(77), NO2(60); N2(2), NNH(71); +- equation: O2(3) + N2H3(15) <=> HO2(10) + H2NN(S)(18) # Reaction 333 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-3.999, -1.051e-05, -6.441e-06, -3.022e-06] + - [7.155, -1.742e-05, -1.068e-05, -5.009e-06] + - [0.09958, -1.16e-05, -7.111e-06, -3.335e-06] + - [0.0229, -6.708e-06, -4.112e-06, -1.929e-06] + - [4.602e-03, -3.514e-06, -2.154e-06, -1.01e-06] + - [9.914e-04, -1.706e-06, -1.046e-06, -4.905e-07] + note: |- + Reaction index: Chemkin #333; RMG #3316 + PDep reaction: PDepNetwork #281 + Flux pairs: O2(3), HO2(10); N2H3(15), H2NN(S)(18); +- equation: HONO(77) + NH3(1) <=> HNOH(76) + NH2O(93) # Reaction 334 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-16.07, -3.746e-03, -2.287e-03, -1.065e-03] + - [14.12, 1.291e-03, 7.866e-04, 3.648e-04] + - [0.1234, -4.746e-04, -2.886e-04, -1.335e-04] + - [0.0274, -2.957e-04, -1.802e-04, -8.359e-05] + - [5.341e-03, -3.739e-05, -2.284e-05, -1.065e-05] + - [9.77e-04, -7.896e-08, 2.503e-09, 4.372e-08] + note: |- + Reaction index: Chemkin #334; RMG #3329 + PDep reaction: PDepNetwork #314 + Flux pairs: HONO(77), NH2O(93); NH3(1), HNOH(76); +- equation: HO2(10) + HNO(63) <=> HONHOO(136) # Reaction 335 + rate-constant: {A: 3.35255, b: 2.966, Ea: 1.322} + note: |- + Reaction index: Chemkin #335; RMG #463 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(10), HONHOO(136); HNO(63), HONHOO(136); +- equation: HONHOO(136) <=> O2(3) + HNOH(76) # Reaction 336 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.31, 1.5, -2.697e-04, -1.261e-04] + - [-0.1853, -7.753e-04, -4.744e-04, -2.218e-04] + - [-0.02147, -5.636e-04, -3.447e-04, -1.611e-04] + - [-3.99e-03, -3.557e-04, -2.174e-04, -1.015e-04] + - [-1.011e-03, -2.012e-04, -1.229e-04, -5.73e-05] + - [-4.017e-04, -1.04e-04, -6.344e-05, -2.952e-05] + note: |- + Reaction index: Chemkin #336; RMG #3388 + PDep reaction: PDepNetwork #339 + Flux pairs: HONHOO(136), O2(3); HONHOO(136), HNOH(76); +- equation: HO2(10) + HO2(10) <=> O3(12) + H2O(9) # Reaction 337 + rate-constant: {A: 100.0, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #337; RMG #34 + Library reaction: primaryH2O2 + Flux pairs: HO2(10), O3(12); HO2(10), H2O(9); +- equation: O(8) + O2(3) + M <=> O3(12) + M # Reaction 338 + type: three-body + rate-constant: {A: 6.53e+17, b: -1.5, Ea: 0.0} + efficiencies: {Ar: 0.0, O3(12): 2.5, O(8): 4.0, O2(3): 0.95} + note: |- + Reaction index: Chemkin #338; RMG #35 + Library reaction: primaryH2O2 + Flux pairs: O(8), O3(12); O2(3), O3(12); +- equation: Ar + O(8) + O2(3) <=> Ar + O3(12) # Reaction 339 + duplicate: true + rate-constant: {A: 4.29e+17, b: -1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #339; RMG #36 + Library reaction: primaryH2O2 +- equation: Ar + O(8) + O2(3) <=> Ar + O3(12) # Reaction 340 + duplicate: true + rate-constant: {A: 5.1e+21, b: -3.2, Ea: 0.0} + note: |- + Reaction index: Chemkin #340; RMG #36 + Library reaction: primaryH2O2 +- equation: O(8) + O3(12) <=> O2(3) + O2(3) # Reaction 341 + rate-constant: {A: 4.82e+12, b: 0.0, Ea: 4.094} + note: |- + Reaction index: Chemkin #341; RMG #38 + Library reaction: primaryH2O2 + Flux pairs: O3(12), O2(3); O(8), O2(3); +- equation: O3(12) + H(5) <=> O2(3) + OH(7) # Reaction 342 + rate-constant: {A: 8.43e+13, b: 0.0, Ea: 0.934} + note: |- + Reaction index: Chemkin #342; RMG #39 + Library reaction: primaryH2O2 + Flux pairs: O3(12), O2(3); H(5), OH(7); +- equation: O3(12) + H(5) <=> O(8) + HO2(10) # Reaction 343 + rate-constant: {A: 100.0, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #343; RMG #40 + Library reaction: primaryH2O2 + Flux pairs: O3(12), HO2(10); H(5), O(8); +- equation: O3(12) + OH(7) <=> O2(3) + HO2(10) # Reaction 344 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.87} + note: |- + Reaction index: Chemkin #344; RMG #41 + Library reaction: primaryH2O2 + Flux pairs: O3(12), HO2(10); OH(7), O2(3); +- equation: O3(12) + HO2(10) <=> O2(3) + O2(3) + OH(7) # Reaction 345 + rate-constant: {A: 5.85e-04, b: 4.57, Ea: -1.377} + note: |- + Reaction index: Chemkin #345; RMG #42 + Library reaction: primaryH2O2 + Flux pairs: O3(12), O2(3); HO2(10), OH(7); HO2(10), O2(3); +- equation: O3(12) + H2(4) <=> OH(7) + HO2(10) # Reaction 346 + rate-constant: {A: 6.0e+10, b: 0.0, Ea: 20.0} + note: |- + Reaction index: Chemkin #346; RMG #43 + Library reaction: primaryH2O2 + Flux pairs: O3(12), HO2(10); H2(4), OH(7); +- equation: NO(28) + N2H4(22) <=> NH2(16) + NH2NO(73) # Reaction 347 + rate-constant: {A: 50.3, b: 2.98, Ea: 35.609} + note: |- + Reaction index: Chemkin #347; RMG #185 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), NH2NO(73); N2H4(22), NH2(16); +- equation: HONO(77) + NH3(1) <=> H2O(9) + NH2NO(73) # Reaction 348 + duplicate: true + rate-constant: {A: 9.64e-04, b: 4.24, Ea: 29.013} + note: |- + Reaction index: Chemkin #348; RMG #292 + Library reaction: primaryNitrogenLibrary +- equation: HONO(77) + NH3(1) <=> H2O(9) + NH2NO(73) # Reaction 349 + duplicate: true + rate-constant: {A: 1.08e-03, b: 4.26, Ea: 30.206} + note: |- + Reaction index: Chemkin #349; RMG #292 + Library reaction: primaryNitrogenLibrary +- equation: NO(28) + NH2(16) <=> NH2NO(73) # Reaction 350 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 1.9e+30, b: -6.67, Ea: 3.497} + - {P: 1.0 atm, A: 3.5e+31, b: -6.75, Ea: 3.725} + - {P: 10.0 atm, A: 1.7e+33, b: -6.92, Ea: 4.609} + note: |- + Reaction index: Chemkin #350; RMG #1623 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NO(28), NH2NO(73); NH2(16), NH2NO(73); +- equation: OH(7) + H2NN(S)(18) <=> H(5) + NH2NO(73) # Reaction 351 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #351; RMG #1639 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: OH(7), NH2NO(73); H2NN(S)(18), H(5); +- equation: HO2(10) + H2NN(S)(18) <=> OH(7) + NH2NO(73) # Reaction 352 + rate-constant: {A: 6.6e+05, b: 1.94, Ea: 7.05} + note: |- + Reaction index: Chemkin #352; RMG #1644 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: HO2(10), NH2NO(73); H2NN(S)(18), OH(7); +- equation: O(8) + N2H3(15) <=> H(5) + NH2NO(73) # Reaction 353 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #353; RMG #1645 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: O(8), NH2NO(73); N2H3(15), H(5); +- equation: NH2NO(73) <=> N2(2) + H2O(9) # Reaction 354 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 4.1e+33, b: -7.78, Ea: 35.172} + - {P: 1.0 atm, A: 3.1e+34, b: -7.11, Ea: 36.284} + - {P: 10.0 atm, A: 2.9e+31, b: -5.91, Ea: 36.175} + note: |- + Reaction index: Chemkin #354; RMG #1684 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NH2NO(73), N2(2); NH2NO(73), H2O(9); +- equation: NO2(60) + NH3(1) <=> OH(7) + NH2NO(73) # Reaction 355 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-11.38, -1.368e-03, -8.369e-04, -3.912e-04] + - [10.38, -1.783e-03, -1.09e-03, -5.094e-04] + - [-0.4091, -2.606e-04, -1.59e-04, -7.397e-05] + - [-0.1128, 4.322e-04, 2.643e-04, 1.235e-04] + - [8.446e-03, 3.483e-04, 2.126e-04, 9.905e-05] + - [0.01304, 1.173e-04, 7.137e-05, 3.306e-05] + note: |- + Reaction index: Chemkin #355; RMG #2431 + PDep reaction: PDepNetwork #109 + Flux pairs: NO2(60), NH2NO(73); NH3(1), OH(7); +- equation: H(5) + NH2NO(73) <=> HNO(63) + NH2(16) # Reaction 356 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.28, -0.2307, -0.07061, -5.087e-03] + - [-0.1404, -0.2417, -0.06357, -1.437e-03] + - [-0.2128, -0.03375, 1.25e-03, 6.745e-04] + - [-0.03554, 0.02553, 0.01465, 5.355e-04] + - [-0.02058, 0.01846, 8.649e-03, 8.542e-04] + - [-0.01376, 5.343e-03, 2.127e-03, 3.603e-04] + note: |- + Reaction index: Chemkin #356; RMG #4284 + PDep reaction: PDepNetwork #362 + Flux pairs: NH2NO(73), HNO(63); H(5), NH2(16); +- equation: NNO[O](309) <=> O2(3) + N2H3(15) # Reaction 357 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.32, 1.5, -1.619e-04, -7.58e-05] + - [-0.1861, -4.497e-04, -2.753e-04, -1.289e-04] + - [-0.0208, -3.094e-04, -1.894e-04, -8.863e-05] + - [-3.887e-03, -1.84e-04, -1.126e-04, -5.265e-05] + - [-8.519e-04, -9.853e-05, -6.026e-05, -2.815e-05] + - [-2.33e-04, -4.862e-05, -2.971e-05, -1.386e-05] + note: |- + Reaction index: Chemkin #357; RMG #3658 + PDep reaction: PDepNetwork #378 + Flux pairs: NNO[O](309), O2(3); NNO[O](309), N2H3(15); +- equation: NNO[O](309) <=> HO2(10) + N2H2(17) # Reaction 358 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-0.8272, 1.499, -5.873e-04, -2.746e-04] + - [6.088, -1.507e-03, -9.218e-04, -4.307e-04] + - [0.1667, -9.136e-04, -5.584e-04, -2.606e-04] + - [0.03184, -4.668e-04, -2.85e-04, -1.328e-04] + - [4.21e-03, -2.064e-04, -1.258e-04, -5.846e-05] + - [-1.044e-03, -7.821e-05, -4.756e-05, -2.2e-05] + note: |- + Reaction index: Chemkin #358; RMG #3657 + PDep reaction: PDepNetwork #378 + Flux pairs: NNO[O](309), HO2(10); NNO[O](309), N2H2(17); +- equation: NO2(60) + N2H4(22) <=> HNO2(74) + N2H3(15) # Reaction 359 + rate-constant: {A: 0.0241, b: 4.14, Ea: 7.947} + note: |- + Reaction index: Chemkin #359; RMG #186 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), HNO2(74); N2H4(22), N2H3(15); +- equation: NO2(60) + N2H3(15) <=> HNO2(74) + N2H2(17) # Reaction 360 + rate-constant: {A: 5.12e+07, b: -0.2, Ea: -2.736} + note: |- + Reaction index: Chemkin #360; RMG #202 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), HNO2(74); N2H3(15), N2H2(17); +- equation: NO2(60) + NH3(1) <=> HNO2(74) + NH2(16) # Reaction 361 + rate-constant: {A: 4.91, b: 3.41, Ea: 29.88} + note: |- + Reaction index: Chemkin #361; RMG #256 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), HNO2(74); NH3(1), NH2(16); +- equation: HNO2(74) <=> HONO(77) # Reaction 362 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 1.09e+47, b: -11.48, Ea: 52.14} + - {P: 0.2154 atm, A: 1.6e+44, b: -10.63, Ea: 50.78} + - {P: 0.4641 atm, A: 2.01e+41, b: -9.74, Ea: 49.46} + - {P: 1.0 atm, A: 1.65e+38, b: -8.79, Ea: 48.16} + - {P: 2.154 atm, A: 7.49e+34, b: -7.73, Ea: 46.88} + - {P: 4.641 atm, A: 2.32e+31, b: -6.6, Ea: 45.68} + - {P: 10.0 atm, A: 9.05e+27, b: -5.47, Ea: 44.66} + - {P: 21.54 atm, A: 8.53e+24, b: -4.44, Ea: 43.88} + - {P: 46.41 atm, A: 2.73e+22, b: -3.55, Ea: 43.38} + - {P: 100.0 atm, A: 2.67e+20, b: -2.8, Ea: 43.12} + note: |- + Reaction index: Chemkin #362; RMG #385 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(74), HONO(77); +- equation: NH(37) + HNO2(74) <=> NO2(60) + NH2(16) # Reaction 363 + rate-constant: {A: 73.1449, b: 3.491, Ea: -0.515} + note: |- + Reaction index: Chemkin #363; RMG #408 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(74), NO2(60); NH(37), NH2(16); +- equation: NO2(60) + HNO(63) <=> NO(28) + HNO2(74) # Reaction 364 + rate-constant: {A: 175.432, b: 3.222, Ea: 7.491} + note: |- + Reaction index: Chemkin #364; RMG #431 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), HNO2(74); HNO(63), NO(28); +- equation: NO2(60) + N2H2(17) <=> HNO2(74) + NNH(71) # Reaction 365 + rate-constant: {A: 2.26061e-04, b: 4.912, Ea: 4.498} + note: |- + Reaction index: Chemkin #365; RMG #433 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), HNO2(74); N2H2(17), NNH(71); +- equation: NO2(60) + HNO2(74) <=> NO2(60) + HONO(77) # Reaction 366 + rate-constant: {A: 1.74489e-21, b: 9.442, Ea: 16.818} + note: |- + Reaction index: Chemkin #366; RMG #434 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(74), HONO(77); NO2(60), NO2(60); +- equation: HO2(10) + HNO2(74) <=> NO2(60) + H2O2(11) # Reaction 367 + rate-constant: {A: 2.13862e-03, b: 4.537, Ea: 0.208} + note: |- + Reaction index: Chemkin #367; RMG #438 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(74), NO2(60); HO2(10), H2O2(11); +- equation: HNO2(74) + NH2O(93) <=> NO2(60) + NH2OH(94) # Reaction 368 + rate-constant: {A: 4.95354e-05, b: 4.886, Ea: 1.247} + note: |- + Reaction index: Chemkin #368; RMG #440 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(74), NO2(60); NH2O(93), NH2OH(94); +- equation: HNO2(74) + NH2O(93) <=> HONO(77) + HNOH(76) # Reaction 369 + rate-constant: {A: 0.855685, b: 3.382, Ea: -2.051} + note: |- + Reaction index: Chemkin #369; RMG #464 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(74), HONO(77); NH2O(93), HNOH(76); +- equation: HO2(10) + HNO(63) <=> OH(7) + HNO2(74) # Reaction 370 + rate-constant: {A: 2000.0, b: 2.36, Ea: 8.98} + note: |- + Reaction index: Chemkin #370; RMG #1051 + Library reaction: NOx2018 + Flux pairs: HO2(10), HNO2(74); HNO(63), OH(7); +- equation: NO2(60) + HO2(10) <=> O2(3) + HNO2(74) # Reaction 371 + rate-constant: {A: 19.0, b: 3.26, Ea: 4.983} + note: |- + Reaction index: Chemkin #371; RMG #1055 + Library reaction: NOx2018 + Flux pairs: NO2(60), HNO2(74); HO2(10), O2(3); +- equation: NO2(60) + H2(4) <=> H(5) + HNO2(74) # Reaction 372 + rate-constant: {A: 240.0, b: 3.15, Ea: 31.1} + note: |- + Reaction index: Chemkin #372; RMG #1058 + Library reaction: NOx2018 + Flux pairs: NO2(60), HNO2(74); H2(4), H(5); +- equation: O(8) + HNO2(74) <=> NO2(60) + OH(7) # Reaction 373 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: 2.0} + note: |- + Reaction index: Chemkin #373; RMG #1059 + Library reaction: NOx2018 + Flux pairs: HNO2(74), NO2(60); O(8), OH(7); +- equation: OH(7) + HNO2(74) <=> NO2(60) + H2O(9) # Reaction 374 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #374; RMG #1060 + Library reaction: NOx2018 + Flux pairs: HNO2(74), NO2(60); OH(7), H2O(9); +- equation: NO2(60) + NH2O(93) <=> HNO(63) + HNO2(74) # Reaction 375 + rate-constant: {A: 7.383e+08, b: 1.263, Ea: 7.481} + note: |- + Reaction index: Chemkin #375; RMG #2031 + Template reaction: Disproportionation + Flux pairs: NH2O(93), HNO(63); NO2(60), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 +- equation: HNO2(74) + NO[O](227) <=> NO2(60) + NH2OOH(133) # Reaction 376 + rate-constant: {A: 2.153571e+05, b: 2.16, Ea: 4.185} + note: |- + Reaction index: Chemkin #376; RMG #2044 + Template reaction: H_Abstraction + Flux pairs: HNO2(74), NO2(60); NO[O](227), NH2OOH(133); + Estimated using average of templates [X_H;O_rad/NonDeO] + [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: HNO(63) + HNO(63) <=> NH(37) + HNO2(74) # Reaction 377 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-3.583, -3.603e-06, -2.208e-06, -1.036e-06] + - [6.467, 1.861e-06, 1.141e-06, 5.351e-07] + - [0.1126, 3.227e-08, 1.978e-08, 9.281e-09] + - [0.01877, 7.623e-09, 4.672e-09, 2.192e-09] + - [2.558e-03, 4.043e-10, 2.478e-10, 1.162e-10] + - [3.99e-04, -7.273e-11, -4.459e-11, -2.091e-11] + note: |- + Reaction index: Chemkin #377; RMG #2081 + PDep reaction: PDepNetwork #86 + Flux pairs: HNO(63), HNO2(74); HNO(63), NH(37); +- equation: HNO2(74) + HNOH(76) <=> NO2(60) + NH2OH(94) # Reaction 378 + rate-constant: {A: 9.2e+05, b: 1.94, Ea: 0.87} + note: |- + Reaction index: Chemkin #378; RMG #2129 + Template reaction: H_Abstraction + Flux pairs: HNO2(74), NO2(60); HNOH(76), NH2OH(94); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: NO2(60) + HNOH(76) <=> HNO(63) + HNO2(74) # Reaction 379 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 5.925} + note: |- + Reaction index: Chemkin #379; RMG #2227 + Template reaction: Disproportionation + Flux pairs: HNOH(76), HNO(63); NO2(60), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: NO2(60) + NNH(71) <=> N2(2) + HNO2(74) # Reaction 380 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #380; RMG #2516 + Template reaction: Disproportionation + Flux pairs: NNH(71), N2(2); NO2(60), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: NO2(60) + H2NN(S)(18) <=> HNO2(74) + NNH(71) # Reaction 381 + rate-constant: {A: 7.65502e+06, b: 1.828, Ea: 2.27} + note: |- + Reaction index: Chemkin #381; RMG #2631 + Template reaction: H_Abstraction + Flux pairs: NO2(60), HNO2(74); H2NN(S)(18), NNH(71); + Estimated using template [N5dc_H;Y_rad] for rate rule [N5dc_H;N5dc_rad] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: NO2(60) + N2H3(15) <=> HNO2(74) + H2NN(S)(18) # Reaction 382 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 12.785} + note: |- + Reaction index: Chemkin #382; RMG #2959 + Template reaction: Disproportionation + Flux pairs: N2H3(15), H2NN(S)(18); NO2(60), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: NO2(60) + H(5) <=> HNO2(74) # Reaction 383 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.66, 0.3838, -0.1104, 9.076e-03] + - [-0.7552, 0.07938, -3.652e-03, -5.372e-03] + - [-0.1192, 0.02369, -1.887e-03, -1.292e-03] + - [-0.02394, 6.019e-03, -7.958e-04, -4.943e-05] + - [-5.075e-03, 1.158e-03, -5.456e-05, -3.142e-05] + - [-1.133e-03, 2.5e-04, -1.372e-05, -6.514e-06] + note: |- + Reaction index: Chemkin #383; RMG #3664 + PDep reaction: PDepNetwork #121 + Flux pairs: NO2(60), HNO2(74); H(5), HNO2(74); +- equation: ONONO2(78) + H2O(9) <=> HONO(77) + HNO3(80) # Reaction 384 + rate-constant: {A: 1.93e+06, b: 1.88, Ea: 4.064} + note: |- + Reaction index: Chemkin #384; RMG #216 + Library reaction: primaryNitrogenLibrary + Flux pairs: ONONO2(78), HNO3(80); H2O(9), HONO(77); +- equation: HNO3(80) + NH2(16) <=> HONO(77) + NH2O(93) # Reaction 385 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001316 atm, A: 8.91e+04, b: 2.0, Ea: 24.641} + - {P: 0.013158 atm, A: 1.36e+07, b: 1.4, Ea: 26.39} + - {P: 0.131579 atm, A: 5.09e+08, b: 0.99, Ea: 28.353} + - {P: 1.0 atm, A: 1.73e+08, b: 1.17, Ea: 29.562} + - {P: 10.0 atm, A: 7.17e+04, b: 2.19, Ea: 29.87} + - {P: 100.0 atm, A: 0.0346, b: 4.04, Ea: 28.946} + note: |- + Reaction index: Chemkin #385; RMG #259 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO3(80), HONO(77); NH2(16), NH2O(93); +- equation: NO2(60) + HONO(77) <=> NO(28) + HNO3(80) # Reaction 386 + duplicate: true + rate-constant: {A: 303.0, b: 3.33, Ea: 32.644} + note: |- + Reaction index: Chemkin #386; RMG #266 + Library reaction: primaryNitrogenLibrary +- equation: NO2(60) + HONO(77) <=> NO(28) + HNO3(80) # Reaction 387 + duplicate: true + rate-constant: {A: 200.0, b: 3.28, Ea: 30.692} + note: |- + Reaction index: Chemkin #387; RMG #266 + Library reaction: primaryNitrogenLibrary +- equation: H(5) + HNO3(80) <=> OH(7) + HONO(77) # Reaction 388 + rate-constant: {A: 3.82e+05, b: 2.3, Ea: 6.977} + note: |- + Reaction index: Chemkin #388; RMG #277 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO3(80), HONO(77); H(5), OH(7); +- equation: H(5) + HNO3(80) <=> NO2(60) + H2O(9) # Reaction 389 + rate-constant: {A: 60.8, b: 3.29, Ea: 6.286} + note: |- + Reaction index: Chemkin #389; RMG #278 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO3(80), NO2(60); H(5), H2O(9); +- equation: HNO3(80) + NH3(1) <=> H2O(9) + H2NNO2(98) # Reaction 390 + rate-constant: {A: 0.81, b: 3.47, Ea: 43.06} + note: |- + Reaction index: Chemkin #390; RMG #287 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO3(80), H2NNO2(98); NH3(1), H2O(9); +- equation: O3(12) + HONO(77) <=> O2(3) + HNO3(80) # Reaction 391 + duplicate: true + rate-constant: {A: 0.153, b: 3.22, Ea: 21.539} + note: |- + Reaction index: Chemkin #391; RMG #291 + Library reaction: primaryNitrogenLibrary +- equation: O3(12) + HONO(77) <=> O2(3) + HNO3(80) # Reaction 392 + duplicate: true + rate-constant: {A: 0.707, b: 3.41, Ea: 13.127} + note: |- + Reaction index: Chemkin #392; RMG #291 + Library reaction: primaryNitrogenLibrary +- equation: NO2(60) + OH(7) (+M) <=> HNO3(80) (+M) # Reaction 393 + type: falloff + low-P-rate-constant: {A: 1.2e+42, b: -8.8, Ea: 3.118} + high-P-rate-constant: {A: 2.85e+15, b: -0.82, Ea: -0.042} + note: |- + Reaction index: Chemkin #393; RMG #294 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), HNO3(80); OH(7), HNO3(80); + Reaction library: 'primaryNitrogenLibrary' +- equation: NO(28) + HO2(10) (+M) <=> HNO3(80) (+M) # Reaction 394 + type: falloff + low-P-rate-constant: {A: 1.2e+42, b: -8.8, Ea: 3.118} + high-P-rate-constant: {A: 2.85e+15, b: -0.82, Ea: -0.042} + note: |- + Reaction index: Chemkin #394; RMG #344 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), HNO3(80); HO2(10), HNO3(80); +- equation: NON(239) <=> HNO(63) + NH3(1) # Reaction 395 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-5.287, 1.48, -0.01224, -5.544e-03] + - [7.575, 0.01704, 0.01013, 4.495e-03] + - [0.01055, -3.238e-03, -1.872e-03, -7.854e-04] + - [0.02383, -2.047e-04, -1.453e-04, -8.439e-05] + - [0.01598, -1.908e-04, -1.147e-04, -5.204e-05] + - [7.47e-03, -1.971e-04, -1.161e-04, -5.054e-05] + note: |- + Reaction index: Chemkin #395; RMG #3859 + PDep reaction: PDepNetwork #399 + Flux pairs: NON(239), HNO(63); NON(239), NH3(1); +- equation: NH2(16) + NH2O(93) <=> NON(239) # Reaction 396 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.02, 0.9376, -0.1074, -0.01019] + - [-0.8037, 0.3803, 0.04354, -5.673e-03] + - [-0.1493, 0.01582, 0.01253, 4.001e-03] + - [-0.01201, -6.839e-03, -8.251e-04, 3.184e-04] + - [7.901e-03, -3.03e-03, -9.738e-04, -1.903e-04] + - [5.325e-03, -1.072e-03, -3.44e-04, 2.367e-05] + note: |- + Reaction index: Chemkin #396; RMG #2659 + PDep reaction: PDepNetwork #64 + Flux pairs: NH2(16), NON(239); NH2O(93), NON(239); +- equation: HO2(10) + HNOH(76) <=> OH(7) + HONHO(221) # Reaction 397 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #397; RMG #1651 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: HO2(10), HONHO(221); HNOH(76), OH(7); +- equation: O(8) + HONHO(221) <=> O2(3) + HNOH(76) # Reaction 398 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [13.21, -1.364e-03, -8.338e-04, -3.891e-04] + - [0.2993, -2.29e-03, -1.399e-03, -6.526e-04] + - [0.01267, -1.482e-03, -9.044e-04, -4.211e-04] + - [-0.01488, -7.8e-04, -4.754e-04, -2.208e-04] + - [-0.01183, -3.408e-04, -2.072e-04, -9.577e-05] + - [-6.321e-03, -1.221e-04, -7.387e-05, -3.384e-05] + note: |- + Reaction index: Chemkin #398; RMG #4132 + PDep reaction: PDepNetwork #407 + Flux pairs: HONHO(221), O2(3); O(8), HNOH(76); +- equation: NH2(16) + HONHO(221) <=> HONO(77) + NH3(1) # Reaction 399 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.0} + note: |- + Reaction index: Chemkin #399; RMG #3048 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); NH2(16), NH3(1); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N +- equation: H(5) + HONHO(221) <=> HONO(77) + H2(4) # Reaction 400 + rate-constant: {A: 4.8e+08, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #400; RMG #3053 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); H(5), H2(4); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N +- equation: NH(37) + HONHO(221) <=> HONO(77) + NH2(16) # Reaction 401 + rate-constant: {A: 1.59386e+10, b: 0.994, Ea: 0.0} + note: |- + Reaction index: Chemkin #401; RMG #3055 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); NH(37), NH2(16); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS +- equation: O2(3) + HONHO(221) <=> HO2(10) + HONO(77) # Reaction 402 + rate-constant: {A: 1.446e+13, b: 0.0, Ea: 14.135} + note: |- + Reaction index: Chemkin #402; RMG #3058 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); O2(3), HO2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + Multiplied by reaction path degeneracy 2.0 +- equation: HO2(10) + HONHO(221) <=> HONO(77) + H2O2(11) # Reaction 403 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #403; RMG #3062 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); HO2(10), H2O2(11); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N +- equation: HONHO(221) + N2H3(15) <=> HONO(77) + N2H4(22) # Reaction 404 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #404; RMG #3064 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); N2H3(15), N2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: O(8) + HONHO(221) <=> OH(7) + HONO(77) # Reaction 405 + rate-constant: {A: 3.3e+08, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #405; RMG #3069 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); O(8), OH(7); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N +- equation: OH(7) + HONHO(221) <=> HONO(77) + H2O(9) # Reaction 406 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #406; RMG #3071 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); OH(7), H2O(9); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C +- equation: HONHO(221) + NO[O](227) <=> HONO(77) + NH2OOH(133) # Reaction 407 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #407; RMG #3073 + Template reaction: Disproportionation + Flux pairs: NO[O](227), NH2OOH(133); HONHO(221), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N +- equation: NO(28) + HONHO(221) <=> HNO(63) + HONO(77) # Reaction 408 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 4.39} + note: |- + Reaction index: Chemkin #408; RMG #3077 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); NO(28), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: NH2O(93) + HONHO(221) <=> HONO(77) + NH2OH(94) # Reaction 409 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 0.455} + note: |- + Reaction index: Chemkin #409; RMG #3084 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); NH2O(93), NH2OH(94); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C +- equation: HNOH(76) + HONHO(221) <=> HONO(77) + NH2OH(94) # Reaction 410 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #410; RMG #3086 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); HNOH(76), NH2OH(94); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: NNH(71) + HONHO(221) <=> HONO(77) + N2H2(17) # Reaction 411 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 1.052} + note: |- + Reaction index: Chemkin #411; RMG #3101 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); NNH(71), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: NNH(71) + HONHO(221) <=> HONO(77) + H2NN(S)(18) # Reaction 412 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 7.326} + note: |- + Reaction index: Chemkin #412; RMG #3112 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); NNH(71), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: NO2(60) + HONHO(221) <=> HONO(77) + HONO(77) # Reaction 413 + rate-constant: {A: 4.8e+06, b: 2.0, Ea: 0.356} + note: |- + Reaction index: Chemkin #413; RMG #3133 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); NO2(60), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C + Multiplied by reaction path degeneracy 2.0 +- equation: HONO(77) + NH3(1) <=> NH2(16) + HONHO(221) # Reaction 414 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-15.78, -2.581e-03, -1.577e-03, -7.352e-04] + - [14.1, 1.275e-03, 7.775e-04, 3.612e-04] + - [0.1714, -3.993e-04, -2.432e-04, -1.128e-04] + - [0.02879, -1.952e-04, -1.192e-04, -5.552e-05] + - [3.58e-03, -1.474e-05, -9.075e-06, -4.293e-06] + - [2.198e-04, -1.42e-06, -8.413e-07, -3.701e-07] + note: |- + Reaction index: Chemkin #414; RMG #3330 + PDep reaction: PDepNetwork #314 + Flux pairs: HONO(77), HONHO(221); NH3(1), NH2(16); +- equation: O(8) + HONHO(221) <=> HONHOO(136) # Reaction 415 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.956, 1.499, -8.379e-04, -3.91e-04] + - [1.565, -2.293e-03, -1.401e-03, -6.533e-04] + - [0.1942, -1.465e-03, -8.94e-04, -4.163e-04] + - [0.0121, -7.515e-04, -4.58e-04, -2.126e-04] + - [-8.847e-03, -3.13e-04, -1.902e-04, -8.784e-05] + - [-6.493e-03, -1.021e-04, -6.166e-05, -2.815e-05] + note: |- + Reaction index: Chemkin #415; RMG #4131 + PDep reaction: PDepNetwork #407 + Flux pairs: O(8), HONHOO(136); HONHO(221), HONHOO(136); +- equation: NH2(16) + HONHO(221) <=> HNO2(74) + NH3(1) # Reaction 416 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.0} + note: |- + Reaction index: Chemkin #416; RMG #3665 + Template reaction: Disproportionation + Flux pairs: NH2(16), NH3(1); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: H(5) + HONHO(221) <=> HNO2(74) + H2(4) # Reaction 417 + rate-constant: {A: 4.8e+08, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #417; RMG #3667 + Template reaction: Disproportionation + Flux pairs: H(5), H2(4); HONHO(221), HNO2(74); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C +- equation: NH(37) + HONHO(221) <=> HNO2(74) + NH2(16) # Reaction 418 + rate-constant: {A: 6.06985e+13, b: -0.073, Ea: 1.39} + note: |- + Reaction index: Chemkin #418; RMG #3669 + Template reaction: Disproportionation + Flux pairs: NH(37), NH2(16); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O +- equation: O2(3) + HONHO(221) <=> HO2(10) + HNO2(74) # Reaction 419 + rate-constant: {A: 2.54276e+08, b: 1.573, Ea: 0.0} + note: |- + Reaction index: Chemkin #419; RMG #3672 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(10); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 2.0 +- equation: HO2(10) + HONHO(221) <=> HNO2(74) + H2O2(11) # Reaction 420 + rate-constant: {A: 2.94e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #420; RMG #3676 + Template reaction: Disproportionation + Flux pairs: HO2(10), H2O2(11); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N +- equation: HONHO(221) + N2H3(15) <=> HNO2(74) + N2H4(22) # Reaction 421 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.447} + note: |- + Reaction index: Chemkin #421; RMG #3678 + Template reaction: Disproportionation + Flux pairs: N2H3(15), N2H4(22); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: O(8) + HONHO(221) <=> OH(7) + HNO2(74) # Reaction 422 + rate-constant: {A: 3.3e+08, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #422; RMG #3682 + Template reaction: Disproportionation + Flux pairs: O(8), OH(7); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C +- equation: OH(7) + HONHO(221) <=> HNO2(74) + H2O(9) # Reaction 423 + rate-constant: {A: 1.27138e+08, b: 1.573, Ea: 0.0} + note: |- + Reaction index: Chemkin #423; RMG #3684 + Template reaction: Disproportionation + Flux pairs: OH(7), H2O(9); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O +- equation: HONHO(221) + NO[O](227) <=> HNO2(74) + NH2OOH(133) # Reaction 424 + rate-constant: {A: 2.94e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #424; RMG #3686 + Template reaction: Disproportionation + Flux pairs: NO[O](227), NH2OOH(133); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N +- equation: NO(28) + HONHO(221) <=> HNO(63) + HNO2(74) # Reaction 425 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 8.483} + note: |- + Reaction index: Chemkin #425; RMG #3690 + Template reaction: Disproportionation + Flux pairs: NO(28), HNO2(74); HONHO(221), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: NH2O(93) + HONHO(221) <=> HNO2(74) + NH2OH(94) # Reaction 426 + rate-constant: {A: 2.94e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #426; RMG #3697 + Template reaction: Disproportionation + Flux pairs: NH2O(93), NH2OH(94); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N +- equation: HNOH(76) + HONHO(221) <=> HNO2(74) + NH2OH(94) # Reaction 427 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.257} + note: |- + Reaction index: Chemkin #427; RMG #3699 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HNO2(74); HNOH(76), NH2OH(94); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: NNH(71) + HONHO(221) <=> HNO2(74) + N2H2(17) # Reaction 428 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 3.423} + note: |- + Reaction index: Chemkin #428; RMG #3711 + Template reaction: Disproportionation + Flux pairs: NNH(71), HNO2(74); HONHO(221), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: NNH(71) + HONHO(221) <=> HNO2(74) + H2NN(S)(18) # Reaction 429 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 12.311} + note: |- + Reaction index: Chemkin #429; RMG #3721 + Template reaction: Disproportionation + Flux pairs: NNH(71), HNO2(74); HONHO(221), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: NO2(60) + HONHO(221) <=> HNO2(74) + HONO(77) # Reaction 430 + duplicate: true + rate-constant: {A: 5.88e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #430; RMG #3740 + Template reaction: Disproportionation + Flux pairs: NO2(60), HNO2(74); HONHO(221), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: NO2(60) + HONHO(221) <=> HNO2(74) + HONO(77) # Reaction 431 + duplicate: true + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.345} + note: |- + Reaction index: Chemkin #431; RMG #3743 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); NO2(60), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: NO2(60) + HONHO(221) <=> HNO2(74) + HNO2(74) # Reaction 432 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 1.977} + note: |- + Reaction index: Chemkin #432; RMG #3754 + Template reaction: Disproportionation + Flux pairs: NO2(60), HNO2(74); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: OH(7) + HNO(63) <=> HONHO(221) # Reaction 433 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [7.932, 0.6531, -0.0854, 0.03171] + - [-0.1203, -0.1142, -3.614e-03, -1.033e-03] + - [-0.4161, 0.08675, -2.766e-03, -5.368e-03] + - [-0.09195, 0.02363, 3.265e-04, -3.194e-04] + - [-0.01677, -2.249e-03, 1.313e-03, 8.775e-04] + - [-1.679e-03, -3.737e-03, 9.104e-04, 3.045e-04] + note: |- + Reaction index: Chemkin #433; RMG #3868 + PDep reaction: PDepNetwork #84 + Flux pairs: OH(7), HONHO(221); HNO(63), HONHO(221); +- equation: H(5) + HNO2(74) <=> OH(7) + HNO(63) # Reaction 434 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.8, -0.2615, -0.08765, -6.96e-03] + - [0.0194, 0.01725, 0.01981, 5.664e-03] + - [-0.4949, 0.111, 0.03218, -9.548e-04] + - [-0.1066, 0.01607, -1.424e-04, -1.327e-03] + - [-6.616e-03, -0.01224, -3.325e-03, 6.712e-04] + - [-6.288e-04, -3.904e-03, 1.882e-04, 4.105e-04] + note: |- + Reaction index: Chemkin #434; RMG #3898 + PDep reaction: PDepNetwork #385 + Flux pairs: HNO2(74), HNO(63); H(5), OH(7); +- equation: O(8) + HNOH(76) <=> HONHO(221) # Reaction 435 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.841, 1.498, -9.827e-04, -4.594e-04] + - [-0.1605, 1.101e-03, 6.73e-04, 3.142e-04] + - [-0.1543, 4.061e-04, 2.484e-04, 1.16e-04] + - [0.023, -2.748e-04, -1.678e-04, -7.813e-05] + - [2.283e-03, 4.549e-06, 2.705e-06, 1.199e-06] + - [1.283e-03, 2.71e-05, 1.651e-05, 7.662e-06] + note: |- + Reaction index: Chemkin #435; RMG #3877 + PDep reaction: PDepNetwork #143 + Flux pairs: O(8), HONHO(221); HNOH(76), HONHO(221); +- equation: O(8) + HNOH(76) <=> H(5) + HNO2(74) # Reaction 436 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.67, -1.445e-03, -8.843e-04, -4.136e-04] + - [0.2597, 1.089e-03, 6.659e-04, 3.111e-04] + - [-0.05993, 3.402e-04, 2.081e-04, 9.733e-05] + - [0.03483, -2.663e-04, -1.627e-04, -7.582e-05] + - [-3.988e-04, 1.152e-05, 6.959e-06, 3.18e-06] + - [-9.926e-04, 2.553e-05, 1.557e-05, 7.235e-06] + note: |- + Reaction index: Chemkin #436; RMG #3878 + PDep reaction: PDepNetwork #143 + Flux pairs: HNOH(76), HNO2(74); O(8), H(5); +- equation: O(8) + HNOH(76) <=> H(5) + HONO(77) # Reaction 437 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.26, -2.759e-03, -1.687e-03, -7.878e-04] + - [-0.4188, 7.567e-04, 4.613e-04, 2.143e-04] + - [0.09743, 1.135e-03, 6.939e-04, 3.237e-04] + - [0.01326, -1.471e-04, -8.91e-05, -4.091e-05] + - [-0.02435, -1.752e-04, -1.071e-04, -5.0e-05] + - [1.551e-03, -1.439e-06, -1.119e-06, -7.235e-07] + note: |- + Reaction index: Chemkin #437; RMG #3879 + PDep reaction: PDepNetwork #143 + Flux pairs: HNOH(76), HONO(77); O(8), H(5); +- equation: H(5) + HONO(77) <=> HONHO(221) # Reaction 438 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.662, 0.344, -0.0767, -5.975e-03] + - [1.161, 0.2297, -0.04139, 6.976e-03] + - [-0.08243, 0.0844, 0.02671, 6.379e-03] + - [-0.06392, 6.855e-03, 2.022e-03, -2.666e-03] + - [-0.01688, -8.078e-04, -1.724e-03, -4.539e-04] + - [5.927e-04, -1.719e-03, 1.103e-04, 7.177e-04] + note: |- + Reaction index: Chemkin #438; RMG #3886 + PDep reaction: PDepNetwork #322 + Flux pairs: H(5), HONHO(221); HONO(77), HONHO(221); +- equation: H(5) + HNO2(74) <=> H(5) + HONO(77) # Reaction 439 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.08, -0.2579, -0.1015, -0.01833] + - [1.581, 0.05724, 0.03069, 6.151e-03] + - [-0.1209, 0.1207, 0.04233, 5.278e-03] + - [-0.07673, 1.617e-03, -4.708e-03, -2.147e-03] + - [5.884e-03, -0.016, -5.115e-03, -1.506e-04] + - [5.1e-03, -2.021e-03, 9.688e-04, 7.281e-04] + note: |- + Reaction index: Chemkin #439; RMG #3897 + PDep reaction: PDepNetwork #385 + Flux pairs: HNO2(74), HONO(77); H(5), H(5); +- equation: H(5) + HNO2(74) <=> HONHO(221) # Reaction 440 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.245, 1.129, -0.1074, -7.565e-04] + - [1.226, -0.05152, 9.919e-03, 8.037e-03] + - [-0.2873, 0.1169, 0.03055, -3.453e-03] + - [-0.06618, 0.02608, 7.325e-04, -1.566e-03] + - [1.6e-03, -9.851e-03, -2.303e-03, 1.041e-03] + - [3.613e-03, -4.66e-03, 4.014e-04, 4.498e-04] + note: |- + Reaction index: Chemkin #440; RMG #3895 + PDep reaction: PDepNetwork #385 + Flux pairs: H(5), HONHO(221); HNO2(74), HONHO(221); +- equation: NO2(60) + HONHO(221) <=> HNO2(74) + HONO(77) # Reaction 441 + duplicate: true + rate-constant: {A: 5.88e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #441; RMG #3967 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HNO2(74); NO2(60), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: NO2(60) + HONHO(221) <=> HNO2(74) + HONO(77) # Reaction 442 + duplicate: true + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.345} + note: |- + Reaction index: Chemkin #442; RMG #3975 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); NO2(60), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HNO(63) + NH2NO(73) <=> NH(37) + H2NNO2(98) # Reaction 443 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-10.92, -5.306e-06, -3.252e-06, -1.526e-06] + - [10.41, 2.886e-06, 1.769e-06, 8.299e-07] + - [0.086, -4.889e-08, -2.997e-08, -1.406e-08] + - [0.01853, -6.813e-09, -4.176e-09, -1.959e-09] + - [3.192e-03, -1.574e-09, -9.649e-10, -4.527e-10] + - [3.788e-04, -3.306e-10, -2.026e-10, -9.506e-11] + note: |- + Reaction index: Chemkin #443; RMG #4147 + PDep reaction: PDepNetwork #357 + Flux pairs: NH2NO(73), H2NNO2(98); HNO(63), NH(37); +- equation: N2O4(82) + N2H3(15) <=> NO2(60) + HONO(77) + N2H2(17) # Reaction 444 + rate-constant: {A: 8.55e+10, b: 0.74, Ea: 11.707} + note: |- + Reaction index: Chemkin #444; RMG #205 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O4(82), HONO(77); N2H3(15), N2H2(17); N2H3(15), NO2(60); +- equation: N2O4(82) + N2H2(17) <=> NO2(60) + HONO(77) + NNH(71) # Reaction 445 + rate-constant: {A: 8.79, b: 3.1, Ea: 28.787} + note: |- + Reaction index: Chemkin #445; RMG #212 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O4(82), HONO(77); N2H2(17), NNH(71); N2H2(17), NO2(60); +- equation: N2O4(82) + N2H2(17) <=> N2(2) + HNO2(74) + HONO(77) # Reaction 446 + rate-constant: {A: 0.0238, b: 3.9, Ea: 13.36} + note: |- + Reaction index: Chemkin #446; RMG #213 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O4(82), HONO(77); N2H2(17), N2(2); N2H2(17), HNO2(74); +- equation: N2O4(82) + H2O(9) <=> HONO(77) + HNO3(80) # Reaction 447 + rate-constant: {A: 0.0458, b: 4.53, Ea: 29.83} + note: |- + Reaction index: Chemkin #447; RMG #215 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O4(82), HNO3(80); H2O(9), HONO(77); +- equation: NO2(60) + NO2(60) <=> N2O4(82) # Reaction 448 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.689, 1.42, -0.02274, -4.96e-03] + - [-0.5728, 0.06779, 0.01443, 1.116e-03] + - [0.06499, -8.747e-03, -1.294e-03, -1.799e-04] + - [0.03078, -1.203e-04, -4.357e-04, 1.001e-05] + - [2.554e-03, 2.369e-03, -6.932e-04, -9.817e-05] + - [3.628e-03, -4.536e-03, 1.266e-03, 1.605e-04] + note: |- + Reaction index: Chemkin #448; RMG #2108 + PDep reaction: PDepNetwork #125 + Flux pairs: NO2(60), N2O4(82); NO2(60), N2O4(82); +- equation: NO2(60) + N2H3(15) <=> HONO(77) + H2NN(S)(18) # Reaction 449 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-0.6236, -2.669e-05, -1.636e-05, -7.672e-06] + - [4.393, -8.807e-06, -5.397e-06, -2.532e-06] + - [0.1019, -8.641e-06, -5.296e-06, -2.484e-06] + - [0.02199, -3.952e-06, -2.422e-06, -1.136e-06] + - [4.474e-03, -1.401e-06, -8.588e-07, -4.028e-07] + - [8.522e-04, 5.984e-08, 3.67e-08, 1.723e-08] + note: |- + Reaction index: Chemkin #449; RMG #4264 + PDep reaction: PDepNetwork #307 + Flux pairs: NO2(60), HONO(77); N2H3(15), H2NN(S)(18); +- equation: NO2(60) + N2H3(15) <=> NO(28) + N2H3O(81) # Reaction 450 + rate-constant: {A: 6.14, b: 2.8, Ea: -8.853} + note: |- + Reaction index: Chemkin #450; RMG #203 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), N2H3O(81); N2H3(15), NO(28); +- equation: N2H3O(81) <=> NO(28) + NH3(1) # Reaction 451 + rate-constant: {A: 2.86e+22, b: -2.8, Ea: 79.296} + note: |- + Reaction index: Chemkin #451; RMG #208 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H3O(81), NO(28); N2H3O(81), NH3(1); +- equation: HNO(63) + N2H3O(81) <=> NH2O(93) + NH2NO(73) # Reaction 452 + rate-constant: {A: 1.94018e-06, b: 5.144, Ea: 1.363} + note: |- + Reaction index: Chemkin #452; RMG #460 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H3O(81), NH2NO(73); HNO(63), NH2O(93); +- equation: HO2(10) + N2H3(15) <=> OH(7) + N2H3O(81) # Reaction 453 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #453; RMG #1646 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: HO2(10), N2H3O(81); N2H3(15), OH(7); +- equation: HNO(63) + NH2(16) <=> N2H3O(81) # Reaction 454 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.89, 0.774, -0.05043, -1.061e-03] + - [-1.279, -0.2119, 0.04898, 0.02704] + - [-0.2259, -0.0146, -0.01023, 6.771e-03] + - [-0.02951, -0.01023, -3.909e-03, -1.229e-03] + - [-7.959e-03, 4.684e-04, 2.903e-03, -2.317e-03] + - [-4.445e-03, 2.831e-03, 2.133e-03, -8.514e-04] + note: |- + Reaction index: Chemkin #454; RMG #2563 + PDep reaction: PDepNetwork #79 + Flux pairs: HNO(63), N2H3O(81); NH2(16), N2H3O(81); +- equation: H(5) + NH2NO(73) <=> N2H3O(81) # Reaction 455 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.687, 1.178, -0.08144, -2.414e-04] + - [0.7632, -0.3595, -0.07288, 5.596e-03] + - [-0.0943, -0.07296, -2.297e-05, 7.985e-04] + - [0.02737, 0.01964, 0.01362, -2.379e-03] + - [9.635e-03, 0.01934, 8.338e-03, -5.164e-04] + - [-5.223e-03, 6.616e-03, 3.128e-03, 7.547e-04] + note: |- + Reaction index: Chemkin #455; RMG #4282 + PDep reaction: PDepNetwork #362 + Flux pairs: H(5), N2H3O(81); NH2NO(73), N2H3O(81); +- equation: NH2(16) + NH2O(93) <=> H(5) + N2H3O(81) # Reaction 456 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [4.446, -1.611e-03, -9.86e-04, -4.614e-04] + - [4.41, 1.252e-03, 7.658e-04, 3.578e-04] + - [0.07259, -1.009e-04, -6.142e-05, -2.847e-05] + - [0.01779, -6.78e-05, -4.152e-05, -1.945e-05] + - [2.622e-03, -1.514e-05, -9.289e-06, -4.366e-06] + - [-4.366e-05, 9.042e-07, 5.486e-07, 2.526e-07] + note: |- + Reaction index: Chemkin #456; RMG #2576 + PDep reaction: PDepNetwork #65 + Flux pairs: NH2O(93), N2H3O(81); NH2(16), H(5); +- equation: O(8) + N2H3O(81) <=> O2(3) + N2H3(15) # Reaction 457 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [13.23, -1.028e-03, -6.289e-04, -2.94e-04] + - [0.3265, -1.58e-03, -9.662e-04, -4.515e-04] + - [0.03322, -9.244e-04, -5.649e-04, -2.636e-04] + - [-1.991e-03, -4.513e-04, -2.755e-04, -1.283e-04] + - [-5.176e-03, -1.882e-04, -1.147e-04, -5.323e-05] + - [-3.606e-03, -6.558e-05, -3.985e-05, -1.84e-05] + note: |- + Reaction index: Chemkin #457; RMG #4565 + PDep reaction: PDepNetwork #442 + Flux pairs: N2H3O(81), O2(3); O(8), N2H3(15); +- equation: O(8) + N2H3O(81) <=> HO2(10) + N2H2(17) # Reaction 458 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.179, -1.163e-03, -7.117e-04, -3.327e-04] + - [2.524, -1.736e-03, -1.061e-03, -4.959e-04] + - [0.333, -9.19e-04, -5.615e-04, -2.619e-04] + - [0.03174, -3.624e-04, -2.21e-04, -1.028e-04] + - [-7.492e-03, -9.352e-05, -5.678e-05, -2.618e-05] + - [-7.533e-03, -2.162e-07, 8.458e-08, 2.22e-07] + note: |- + Reaction index: Chemkin #458; RMG #4564 + PDep reaction: PDepNetwork #442 + Flux pairs: N2H3O(81), HO2(10); O(8), N2H2(17); +- equation: NH2(16) + N2H3O(81) <=> NH2NO(73) + NH3(1) # Reaction 459 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.0} + note: |- + Reaction index: Chemkin #459; RMG #3397 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); NH2(16), NH3(1); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N +- equation: H(5) + N2H3O(81) <=> H2(4) + NH2NO(73) # Reaction 460 + rate-constant: {A: 4.8e+08, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #460; RMG #3402 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); H(5), H2(4); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N +- equation: NH(37) + N2H3O(81) <=> NH2(16) + NH2NO(73) # Reaction 461 + rate-constant: {A: 1.59386e+10, b: 0.994, Ea: 0.0} + note: |- + Reaction index: Chemkin #461; RMG #3405 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); NH(37), NH2(16); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS +- equation: O2(3) + N2H3O(81) <=> HO2(10) + NH2NO(73) # Reaction 462 + rate-constant: {A: 1.446e+13, b: 0.0, Ea: 15.556} + note: |- + Reaction index: Chemkin #462; RMG #3411 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(10); N2H3O(81), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + Multiplied by reaction path degeneracy 2.0 +- equation: HO2(10) + N2H3O(81) <=> H2O2(11) + NH2NO(73) # Reaction 463 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #463; RMG #3418 + Template reaction: Disproportionation + Flux pairs: HO2(10), H2O2(11); N2H3O(81), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N +- equation: N2H3(15) + N2H3O(81) <=> NH2NO(73) + N2H4(22) # Reaction 464 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #464; RMG #3421 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); N2H3(15), N2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: O(8) + N2H3O(81) <=> OH(7) + NH2NO(73) # Reaction 465 + rate-constant: {A: 3.3e+08, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #465; RMG #3434 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); O(8), OH(7); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N +- equation: OH(7) + N2H3O(81) <=> H2O(9) + NH2NO(73) # Reaction 466 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #466; RMG #3439 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); OH(7), H2O(9); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C +- equation: NO[O](227) + N2H3O(81) <=> NH2NO(73) + NH2OOH(133) # Reaction 467 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #467; RMG #3442 + Template reaction: Disproportionation + Flux pairs: NO[O](227), NH2OOH(133); N2H3O(81), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N +- equation: NO(28) + N2H3O(81) <=> HNO(63) + NH2NO(73) # Reaction 468 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 5.53} + note: |- + Reaction index: Chemkin #468; RMG #3452 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); NO(28), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: NH2O(93) + N2H3O(81) <=> NH2NO(73) + NH2OH(94) # Reaction 469 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 0.78} + note: |- + Reaction index: Chemkin #469; RMG #3470 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); NH2O(93), NH2OH(94); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C +- equation: HNOH(76) + N2H3O(81) <=> NH2NO(73) + NH2OH(94) # Reaction 470 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #470; RMG #3472 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); HNOH(76), NH2OH(94); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: NNH(71) + N2H3O(81) <=> N2H2(17) + NH2NO(73) # Reaction 471 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 1.598} + note: |- + Reaction index: Chemkin #471; RMG #3496 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); NNH(71), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: NNH(71) + N2H3O(81) <=> H2NN(S)(18) + NH2NO(73) # Reaction 472 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 8.819} + note: |- + Reaction index: Chemkin #472; RMG #3506 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); NNH(71), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: NO2(60) + N2H3O(81) <=> HONO(77) + NH2NO(73) # Reaction 473 + rate-constant: {A: 4.8e+06, b: 2.0, Ea: 0.646} + note: |- + Reaction index: Chemkin #473; RMG #3526 + Template reaction: Disproportionation + Flux pairs: NO2(60), HONO(77); N2H3O(81), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C + Multiplied by reaction path degeneracy 2.0 +- equation: NH2NO(73) + NH3(1) <=> NH2(16) + N2H3O(81) # Reaction 474 + duplicate: true + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-7.924, -0.06934, -0.03422, -0.01032] + - [10.92, 0.09199, 0.04403, 0.01219] + - [-5.68e-04, -0.02412, -0.01, -1.58e-03] + - [8.036e-03, -1.963e-03, -1.653e-03, -9.645e-04] + - [2.444e-03, 1.736e-03, 7.636e-04, 1.33e-04] + - [7.902e-05, 3.004e-04, 2.292e-04, 1.263e-04] + note: |- + Reaction index: Chemkin #474; RMG #3540 + PDep reaction: PDepNetwork #343 + Flux pairs: NH2NO(73), N2H3O(81); NH3(1), NH2(16); +- equation: O(8) + N2H3O(81) <=> NNO[O](309) # Reaction 475 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.093, 1.499, -6.496e-04, -3.037e-04] + - [1.261, -1.631e-03, -9.974e-04, -4.66e-04] + - [0.1813, -9.462e-04, -5.782e-04, -2.698e-04] + - [0.02906, -4.514e-04, -2.755e-04, -1.283e-04] + - [8.091e-04, -1.791e-04, -1.091e-04, -5.062e-05] + - [-3.002e-03, -5.596e-05, -3.396e-05, -1.565e-05] + note: |- + Reaction index: Chemkin #475; RMG #4563 + PDep reaction: PDepNetwork #442 + Flux pairs: O(8), NNO[O](309); N2H3O(81), NNO[O](309); +- equation: NO2(60) + N2H3O(81) <=> HNO2(74) + NH2NO(73) # Reaction 476 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.667} + note: |- + Reaction index: Chemkin #476; RMG #3747 + Template reaction: Disproportionation + Flux pairs: NO2(60), HNO2(74); N2H3O(81), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: O(8) + N2H3(15) <=> N2H3O(81) # Reaction 477 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.474, 1.499, -5.307e-04, -2.457e-04] + - [0.4312, -4.693e-04, -2.849e-04, -1.314e-04] + - [-0.1764, 2.874e-04, 1.747e-04, 8.074e-05] + - [-0.01325, 1.362e-04, 8.257e-05, 3.795e-05] + - [0.01904, -4.172e-05, -2.536e-05, -1.172e-05] + - [6.455e-03, -3.799e-05, -2.297e-05, -1.052e-05] + note: |- + Reaction index: Chemkin #477; RMG #4272 + PDep reaction: PDepNetwork #300 + Flux pairs: O(8), N2H3O(81); N2H3(15), N2H3O(81); +- equation: NO2(60) + NH3(1) <=> O(8) + N[N]O(355) # Reaction 478 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-20.42, -5.546e-04, -3.396e-04, -1.591e-04] + - [16.5, -7.335e-04, -4.491e-04, -2.103e-04] + - [-0.02471, -1.052e-04, -6.434e-05, -3.007e-05] + - [-0.0579, 2.008e-04, 1.229e-04, 5.759e-05] + - [0.02097, 1.673e-04, 1.024e-04, 4.789e-05] + - [0.02047, 5.35e-05, 3.269e-05, 1.525e-05] + note: |- + Reaction index: Chemkin #478; RMG #2430 + PDep reaction: PDepNetwork #109 + Flux pairs: NO2(60), N[N]O(355); NH3(1), O(8); +- equation: HNO(63) + NH2(16) <=> N[N]O(355) # Reaction 479 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.23, 0.2038, -0.2133, -4.811e-03] + - [-0.9975, 0.1137, 0.08733, -1.225e-03] + - [-0.2124, 0.02192, 7.899e-03, 7.01e-03] + - [-0.04615, -0.01787, 2.805e-04, 1.749e-03] + - [-0.01473, -5.879e-03, 2.307e-03, -1.076e-03] + - [-5.614e-03, 6.146e-04, 1.177e-03, -6.603e-04] + note: |- + Reaction index: Chemkin #479; RMG #2571 + PDep reaction: PDepNetwork #79 + Flux pairs: HNO(63), N[N]O(355); NH2(16), N[N]O(355); +- equation: NH2(16) + N[N]O(355) <=> NH2NO(73) + NH3(1) # Reaction 480 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.0} + note: |- + Reaction index: Chemkin #480; RMG #3396 + Template reaction: Disproportionation + Flux pairs: NH2(16), NH3(1); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: H(5) + N[N]O(355) <=> H2(4) + NH2NO(73) # Reaction 481 + rate-constant: {A: 4.8e+08, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #481; RMG #3401 + Template reaction: Disproportionation + Flux pairs: H(5), H2(4); N[N]O(355), NH2NO(73); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C +- equation: NH(37) + N[N]O(355) <=> NH2(16) + NH2NO(73) # Reaction 482 + rate-constant: {A: 6.06985e+13, b: -0.073, Ea: 1.1} + note: |- + Reaction index: Chemkin #482; RMG #3404 + Template reaction: Disproportionation + Flux pairs: NH(37), NH2(16); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O +- equation: O2(3) + N[N]O(355) <=> HO2(10) + NH2NO(73) # Reaction 483 + rate-constant: {A: 2.54276e+08, b: 1.573, Ea: 0.0} + note: |- + Reaction index: Chemkin #483; RMG #3410 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(10); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 2.0 +- equation: HO2(10) + N[N]O(355) <=> H2O2(11) + NH2NO(73) # Reaction 484 + rate-constant: {A: 2.94e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #484; RMG #3417 + Template reaction: Disproportionation + Flux pairs: HO2(10), H2O2(11); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N +- equation: N2H3(15) + N[N]O(355) <=> NH2NO(73) + N2H4(22) # Reaction 485 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.263} + note: |- + Reaction index: Chemkin #485; RMG #3420 + Template reaction: Disproportionation + Flux pairs: N2H3(15), N2H4(22); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: O(8) + N[N]O(355) <=> OH(7) + NH2NO(73) # Reaction 486 + rate-constant: {A: 3.3e+08, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #486; RMG #3433 + Template reaction: Disproportionation + Flux pairs: O(8), OH(7); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C +- equation: OH(7) + N[N]O(355) <=> H2O(9) + NH2NO(73) # Reaction 487 + rate-constant: {A: 1.27138e+08, b: 1.573, Ea: 0.0} + note: |- + Reaction index: Chemkin #487; RMG #3438 + Template reaction: Disproportionation + Flux pairs: OH(7), H2O(9); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O +- equation: NO[O](227) + N[N]O(355) <=> NH2NO(73) + NH2OOH(133) # Reaction 488 + rate-constant: {A: 2.94e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #488; RMG #3441 + Template reaction: Disproportionation + Flux pairs: NO[O](227), NH2OOH(133); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N +- equation: NO(28) + N[N]O(355) <=> HNO(63) + NH2NO(73) # Reaction 489 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 7.468} + note: |- + Reaction index: Chemkin #489; RMG #3451 + Template reaction: Disproportionation + Flux pairs: NO(28), NH2NO(73); N[N]O(355), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: NH2O(93) + N[N]O(355) <=> NH2NO(73) + NH2OH(94) # Reaction 490 + rate-constant: {A: 2.94e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #490; RMG #3469 + Template reaction: Disproportionation + Flux pairs: NH2O(93), NH2OH(94); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N +- equation: HNOH(76) + N[N]O(355) <=> NH2NO(73) + NH2OH(94) # Reaction 491 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.125} + note: |- + Reaction index: Chemkin #491; RMG #3471 + Template reaction: Disproportionation + Flux pairs: N[N]O(355), NH2NO(73); HNOH(76), NH2OH(94); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: NNH(71) + N[N]O(355) <=> N2H2(17) + NH2NO(73) # Reaction 492 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 2.819} + note: |- + Reaction index: Chemkin #492; RMG #3495 + Template reaction: Disproportionation + Flux pairs: NNH(71), NH2NO(73); N[N]O(355), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: NNH(71) + N[N]O(355) <=> H2NN(S)(18) + NH2NO(73) # Reaction 493 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 11.06} + note: |- + Reaction index: Chemkin #493; RMG #3505 + Template reaction: Disproportionation + Flux pairs: NNH(71), NH2NO(73); N[N]O(355), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: NO2(60) + N[N]O(355) <=> HONO(77) + NH2NO(73) # Reaction 494 + rate-constant: {A: 5.88e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #494; RMG #3525 + Template reaction: Disproportionation + Flux pairs: NO2(60), NH2NO(73); N[N]O(355), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: NO2(60) + N[N]O(355) <=> HNO2(74) + NH2NO(73) # Reaction 495 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 1.537} + note: |- + Reaction index: Chemkin #495; RMG #3746 + Template reaction: Disproportionation + Flux pairs: NO2(60), HNO2(74); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: O(8) + N2H3(15) <=> N[N]O(355) # Reaction 496 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.507, 1.483, -0.01034, -4.717e-03] + - [0.4687, 5.635e-03, 3.376e-03, 1.518e-03] + - [-0.2109, 1.636e-03, 9.847e-04, 4.467e-04] + - [-0.02663, -1.428e-04, -8.12e-05, -3.283e-05] + - [0.01538, -2.747e-04, -1.643e-04, -7.373e-05] + - [6.408e-03, -1.321e-04, -7.948e-05, -3.607e-05] + note: |- + Reaction index: Chemkin #496; RMG #4280 + PDep reaction: PDepNetwork #300 + Flux pairs: O(8), N[N]O(355); N2H3(15), N[N]O(355); +- equation: H(5) + NH2NO(73) <=> N[N]O(355) # Reaction 497 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.35, 0.9315, -0.1888, -0.02183] + - [0.9345, -0.07555, 0.04018, 0.0223] + - [-0.07658, -0.02509, 0.0264, 0.0111] + - [0.01135, 9.273e-03, 0.01081, -7.416e-04] + - [1.713e-03, 7.3e-03, 2.355e-03, -2.002e-03] + - [-5.827e-03, 3.121e-03, 4.252e-04, -7.16e-04] + note: |- + Reaction index: Chemkin #497; RMG #4290 + PDep reaction: PDepNetwork #362 + Flux pairs: H(5), N[N]O(355); NH2NO(73), N[N]O(355); +- equation: N2H3O(81) <=> N[N]O(355) # Reaction 498 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [5.036, 0.6892, -0.1266, 6.292e-03] + - [3.436, 0.4149, 0.01185, -0.01639] + - [-0.1854, 0.07344, 0.01671, -7.291e-06] + - [-0.0379, 1.01e-03, 3.476e-03, 1.41e-03] + - [-3.046e-03, -4.189e-03, -3.205e-04, 2.795e-04] + - [1.597e-03, -1.437e-03, -4.036e-04, -6.082e-05] + note: |- + Reaction index: Chemkin #498; RMG #4514 + PDep reaction: PDepNetwork #7 + Flux pairs: N2H3O(81), N[N]O(355); +- equation: OH(7) + H2NN(S)(18) <=> N2H3O(81) # Reaction 499 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.826, 0.7993, -0.2162, -0.02178] + - [0.6386, -0.2119, 0.02212, 0.02305] + - [-0.08057, -0.06918, 0.02797, 0.01194] + - [-0.03455, -7.227e-04, 0.01282, -1.376e-03] + - [-0.01119, 5.068e-03, 2.198e-03, -2.69e-03] + - [-4.758e-03, 2.473e-03, 5.487e-07, -8.697e-04] + note: |- + Reaction index: Chemkin #499; RMG #4536 + PDep reaction: PDepNetwork #222 + Flux pairs: OH(7), N2H3O(81); H2NN(S)(18), N2H3O(81); +- equation: OH(7) + H2NN(S)(18) <=> HNO(63) + NH2(16) # Reaction 500 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.27, -0.5793, -0.1982, -0.02589] + - [-0.3437, -0.09947, 0.02616, 0.01846] + - [-0.2128, -0.04466, 0.01953, 0.01095] + - [-0.09286, 1.585e-04, 9.73e-03, 2.527e-04] + - [-0.03715, 5.672e-03, 3.164e-03, -1.505e-03] + - [-0.01222, 3.707e-03, 8.753e-04, -7.785e-04] + note: |- + Reaction index: Chemkin #500; RMG #4539 + PDep reaction: PDepNetwork #222 + Flux pairs: OH(7), HNO(63); H2NN(S)(18), NH2(16); +- equation: OH(7) + H2NN(S)(18) <=> N[N]O(355) # Reaction 501 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.07, 0.8602, -0.1867, -0.01158] + - [0.08774, -0.2004, 0.02727, 0.02511] + - [0.0321, -0.088, 0.01796, 8.372e-03] + - [-0.02181, -1.024e-03, 0.01253, -1.673e-03] + - [-0.01885, 0.01055, 4.631e-03, -2.119e-03] + - [-6.234e-03, 4.043e-03, 5.684e-04, -7.551e-04] + note: |- + Reaction index: Chemkin #501; RMG #4535 + PDep reaction: PDepNetwork #222 + Flux pairs: OH(7), N[N]O(355); H2NN(S)(18), N[N]O(355); +- equation: O(8) + N2H3(15) <=> OH(7) + H2NN(S)(18) # Reaction 502 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.085, -0.01584, -9.567e-03, -4.369e-03] + - [0.9638, 6.003e-03, 3.6e-03, 1.623e-03] + - [-0.1496, 1.596e-03, 9.618e-04, 4.375e-04] + - [-0.02714, -1.462e-04, -8.356e-05, -3.419e-05] + - [7.359e-03, -2.565e-04, -1.538e-04, -6.927e-05] + - [2.022e-03, -1.169e-04, -7.054e-05, -3.215e-05] + note: |- + Reaction index: Chemkin #502; RMG #4551 + PDep reaction: PDepNetwork #300 + Flux pairs: O(8), OH(7); N2H3(15), H2NN(S)(18); +- equation: O2(3) + NH2O(93) <=> HO2(10) + HNO(T)(117) # Reaction 503 + duplicate: true + rate-constant: {A: 4429.0, b: 2.578, Ea: 29.877} + note: |- + Reaction index: Chemkin #503; RMG #340 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HO2(10); NH2O(93), HNO(T)(117); +- equation: HNO(T)(117) + NNH(71) <=> N2(2) + NH2O(93) # Reaction 504 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #504; RMG #1830 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), NH2O(93); NNH(71), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: HNO(T)(117) + NH3(1) <=> NH2(16) + NH2O(93) # Reaction 505 + rate-constant: {A: 7.14, b: 3.59, Ea: 25.812} + note: |- + Reaction index: Chemkin #505; RMG #1836 + Template reaction: H_Abstraction + Flux pairs: NH3(1), NH2(16); HNO(T)(117), NH2O(93); + From training reaction 3079 used for NH3;Y_1centerbirad + Exact match found for rate rule [NH3;Y_1centerbirad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: HO2(10) + NH2O(93) <=> HNO(T)(117) + H2O2(11) # Reaction 506 + rate-constant: {A: 1.032286e+04, b: 2.522, Ea: 7.859} + note: |- + Reaction index: Chemkin #506; RMG #1838 + Template reaction: H_Abstraction + Flux pairs: HO2(10), H2O2(11); NH2O(93), HNO(T)(117); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] for rate rule [N5sc_radH;O_rad/NonDeO] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: NH2O(93) + NO[O](227) <=> HNO(T)(117) + NH2OOH(133) # Reaction 507 + rate-constant: {A: 1.032286e+04, b: 2.522, Ea: 7.859} + note: |- + Reaction index: Chemkin #507; RMG #1842 + Template reaction: H_Abstraction + Flux pairs: NO[O](227), NH2OOH(133); NH2O(93), HNO(T)(117); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] for rate rule [N5sc_radH;O_rad/NonDeO] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNO(T)(117) + NH2OH(94) <=> NH2O(93) + NH2O(93) # Reaction 508 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: 24.76} + note: |- + Reaction index: Chemkin #508; RMG #1848 + Template reaction: H_Abstraction + Flux pairs: NH2OH(94), NH2O(93); HNO(T)(117), NH2O(93); + Estimated using an average for rate rule [O/H/NonDeN;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction +- equation: H(5) + HNO(T)(117) <=> NH2O(93) # Reaction 509 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.58, 0.7327, -0.111, -3.543e-03] + - [-0.3732, 0.2536, 0.01521, -4.609e-03] + - [-0.111, 0.0374, 8.196e-03, 4.299e-04] + - [-0.02968, 4.316e-03, 1.418e-03, 3.538e-04] + - [-0.01184, 2.039e-03, 4.684e-04, 2.662e-05] + - [-8.129e-03, 2.588e-03, 4.623e-04, -6.32e-05] + note: |- + Reaction index: Chemkin #509; RMG #4897 + PDep reaction: PDepNetwork #482 + Flux pairs: H(5), NH2O(93); HNO(T)(117), NH2O(93); +- equation: OH(7) + NH2O(93) <=> HNO(T)(117) + H2O(9) # Reaction 510 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #510; RMG #1857 + Template reaction: H_Abstraction + Flux pairs: OH(7), H2O(9); NH2O(93), HNO(T)(117); + Estimated using template [Xrad_H;O_pri_rad] for rate rule [N5sc_radH;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNO(T)(117) + HNOH(76) <=> HNO(63) + NH2O(93) # Reaction 511 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 2.87} + note: |- + Reaction index: Chemkin #511; RMG #1886 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), NH2O(93); HNOH(76), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: HNO(T)(117) + NH2O(93) <=> HNO(63) + NH2O(93) # Reaction 512 + rate-constant: {A: 7.383e+08, b: 1.263, Ea: 3.776} + note: |- + Reaction index: Chemkin #512; RMG #1887 + Template reaction: Disproportionation + Flux pairs: NH2O(93), NH2O(93); HNO(T)(117), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 +- equation: N2(2) + HNO(63) <=> N2(2) + HNO(T)(117) # Reaction 513 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-14.28, -5.504e-06, -3.373e-06, -1.582e-06] + - [11.75, 2.872e-06, 1.761e-06, 8.259e-07] + - [-0.03673, 4.038e-08, 2.475e-08, 1.161e-08] + - [-6.235e-03, -2.183e-09, -1.338e-09, -6.277e-10] + - [-1.184e-03, -2.349e-10, -1.439e-10, -6.754e-11] + - [-2.408e-04, -3.513e-10, -2.154e-10, -1.01e-10] + note: |- + Reaction index: Chemkin #513; RMG #1936 + PDep reaction: PDepNetwork #76 + Flux pairs: HNO(63), HNO(T)(117); N2(2), N2(2); +- equation: H(5) + NH2O(93) <=> HNO(T)(117) + H2(4) # Reaction 514 + rate-constant: {A: 9.6e+08, b: 1.5, Ea: 7.94} + note: |- + Reaction index: Chemkin #514; RMG #1948 + Template reaction: H_Abstraction + Flux pairs: H(5), H2(4); NH2O(93), HNO(T)(117); + Estimated using template [Xrad_H;H_rad] for rate rule [N5sc_radH;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNO(63) + HNO(63) <=> HNO(T)(117) + HNO(T)(117) # Reaction 515 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-9.899, -2.244e-07, -1.375e-07, -6.452e-08] + - [10.61, -1.791e-08, -1.098e-08, -5.15e-09] + - [0.1084, 5.789e-10, 3.548e-10, 1.665e-10] + - [0.02232, -9.015e-10, -5.526e-10, -2.592e-10] + - [4.458e-03, -6.43e-10, -3.941e-10, -1.849e-10] + - [8.737e-04, -2.09e-10, -1.281e-10, -6.01e-11] + note: |- + Reaction index: Chemkin #515; RMG #1957 + PDep reaction: PDepNetwork #87 + Flux pairs: HNO(63), HNO(T)(117); HNO(63), HNO(T)(117); +- equation: HNO(63) + HNO(T)(117) <=> NO(28) + NH2O(93) # Reaction 516 + rate-constant: {A: 4.5e+11, b: 0.72, Ea: 0.66} + note: |- + Reaction index: Chemkin #516; RMG #1973 + Template reaction: H_Abstraction + Flux pairs: HNO(63), NO(28); HNO(T)(117), NH2O(93); + Estimated using an average for rate rule [N3d/H/NonDeO;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction +- equation: O(8) + NH2O(93) <=> OH(7) + HNO(T)(117) # Reaction 517 + rate-constant: {A: 1.302538e+05, b: 2.28, Ea: 4.558} + note: |- + Reaction index: Chemkin #517; RMG #1992 + Template reaction: H_Abstraction + Flux pairs: O(8), OH(7); NH2O(93), HNO(T)(117); + Estimated using average of templates [Xrad_H;O_atom_triplet] + [N5sc_radH;Y_1centerbirad] for rate rule [N5sc_radH;O_atom_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O(8) + NH2(16) <=> H(5) + HNO(T)(117) # Reaction 518 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.33, -0.1774, -0.08621, -0.02485] + - [0.3303, 0.1381, 0.06106, 0.01291] + - [0.03312, 3.163e-03, 4.335e-03, 3.199e-03] + - [4.606e-03, -2.198e-03, -8.082e-04, 3.886e-05] + - [9.326e-04, -6.66e-04, -3.622e-04, -1.208e-04] + - [2.5e-04, -1.301e-04, -8.354e-05, -3.949e-05] + note: |- + Reaction index: Chemkin #518; RMG #1999 + PDep reaction: PDepNetwork #101 + Flux pairs: O(8), HNO(T)(117); NH2(16), H(5); +- equation: HNO(T)(117) + HONO(77) <=> NO2(60) + NH2O(93) # Reaction 519 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: 24.76} + note: |- + Reaction index: Chemkin #519; RMG #2032 + Template reaction: H_Abstraction + Flux pairs: HONO(77), NO2(60); HNO(T)(117), NH2O(93); + Estimated using an average for rate rule [O/H/OneDeN;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction +- equation: HNO(T)(117) + HNO2(74) <=> NO2(60) + NH2O(93) # Reaction 520 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: 2.36} + note: |- + Reaction index: Chemkin #520; RMG #2033 + Template reaction: H_Abstraction + Flux pairs: HNO2(74), NO2(60); HNO(T)(117), NH2O(93); + Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction +- equation: HNO(63) + HNO(63) <=> HNO(63) + HNO(T)(117) # Reaction 521 + duplicate: true + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-3.132, -3.335e-06, -2.044e-06, -9.59e-07] + - [7.241, 1.698e-06, 1.041e-06, 4.883e-07] + - [0.1027, 2.337e-08, 1.433e-08, 6.721e-09] + - [0.01392, 6.127e-09, 3.755e-09, 1.762e-09] + - [1.479e-03, 2.902e-10, 1.779e-10, 8.345e-11] + - [1.184e-04, -3.872e-11, -2.374e-11, -1.113e-11] + note: |- + Reaction index: Chemkin #521; RMG #2077 + PDep reaction: PDepNetwork #86 + Flux pairs: HNO(63), HNO(T)(117); HNO(63), HNO(63); +- equation: HNO(63) + HNO(63) <=> HNO(63) + HNO(T)(117) # Reaction 522 + duplicate: true + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [0.6327, -1.027e-04, -6.292e-05, -2.951e-05] + - [5.926, 4.322e-06, 2.647e-06, 1.24e-06] + - [-2.445e-03, 1.058e-05, 6.483e-06, 3.041e-06] + - [-1.956e-03, 1.346e-05, 8.246e-06, 3.867e-06] + - [-1.795e-03, 6.672e-06, 4.088e-06, 1.917e-06] + - [-2.704e-04, 5.517e-07, 3.381e-07, 1.585e-07] + note: |- + Reaction index: Chemkin #522; RMG #2100 + PDep reaction: PDepNetwork #85 + Flux pairs: HNO(63), HNO(T)(117); HNO(63), HNO(63); +- equation: NO2(60) + NH3(1) <=> HNO(T)(117) + NH2O(93) # Reaction 523 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-14.35, -8.302e-05, -5.088e-05, -2.387e-05] + - [13.95, -7.959e-06, -4.877e-06, -2.287e-06] + - [0.1631, 2.349e-05, 1.44e-05, 6.753e-06] + - [0.02947, 1.632e-07, 9.984e-08, 4.665e-08] + - [5.26e-03, -4.785e-06, -2.932e-06, -1.375e-06] + - [9.367e-04, 2.643e-06, 1.62e-06, 7.597e-07] + note: |- + Reaction index: Chemkin #523; RMG #2152 + PDep reaction: PDepNetwork #108 + Flux pairs: NO2(60), NH2O(93); NH3(1), HNO(T)(117); +- equation: HNO(T)(117) + NNH(71) <=> N2(2) + HNOH(76) # Reaction 524 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #524; RMG #2188 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), HNOH(76); NNH(71), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C +- equation: HNOH(76) + NH2O(93) <=> HNO(T)(117) + NH2OH(94) # Reaction 525 + rate-constant: {A: 0.231, b: 3.93, Ea: 16.754} + note: |- + Reaction index: Chemkin #525; RMG #2203 + Template reaction: H_Abstraction + Flux pairs: HNOH(76), NH2OH(94); NH2O(93), HNO(T)(117); + Estimated using template [Xrad_H;N3s_rad_pri] for rate rule [N5sc_radH;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNO(T)(117) + HNOH(76) <=> HNO(63) + HNOH(76) # Reaction 526 + rate-constant: {A: 1.27138e+08, b: 1.573, Ea: 0.0} + note: |- + Reaction index: Chemkin #526; RMG #2209 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), HNOH(76); HNOH(76), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O +- equation: HNO(T)(117) + NH2O(93) <=> HNO(63) + HNOH(76) # Reaction 527 + rate-constant: {A: 4.8e+06, b: 2.0, Ea: 8.083} + note: |- + Reaction index: Chemkin #527; RMG #2211 + Template reaction: Disproportionation + Flux pairs: NH2O(93), HNOH(76); HNO(T)(117), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C + Multiplied by reaction path degeneracy 2.0 +- equation: H(5) + HNO(T)(117) <=> HNOH(76) # Reaction 528 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.19, 1.426, -0.0399, -0.01458] + - [-0.5629, 0.06672, 0.03402, 0.01101] + - [-0.1025, -5.674e-03, -1.862e-03, 1.893e-04] + - [-0.02209, -9.112e-04, -6.314e-04, -2.976e-04] + - [-0.0112, 1.096e-04, 1.353e-04, 8.456e-05] + - [-0.01164, 1.357e-03, 6.028e-04, 1.436e-04] + note: |- + Reaction index: Chemkin #528; RMG #4894 + PDep reaction: PDepNetwork #481 + Flux pairs: H(5), HNOH(76); HNO(T)(117), HNOH(76); +- equation: NH(37) + NH2O(93) <=> HNO(T)(117) + NH2(16) # Reaction 529 + rate-constant: {A: 0.1765, b: 3.81, Ea: 9.56} + note: |- + Reaction index: Chemkin #529; RMG #2252 + Template reaction: H_Abstraction + Flux pairs: NH(37), NH2(16); NH2O(93), HNO(T)(117); + From training reaction 3083 used for N5sc_radH;NH_triplet + Exact match found for rate rule [N5sc_radH;NH_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H(5) + HNO(T)(117) <=> OH(7) + NH(37) # Reaction 530 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [13.32, -0.04631, -0.02595, -0.01029] + - [0.09566, 0.0473, 0.02571, 9.563e-03] + - [2.013e-03, -6.25e-03, -2.842e-03, -6.099e-04] + - [-1.169e-04, -7.046e-04, -5.115e-04, -2.825e-04] + - [-2.804e-04, 1.468e-04, 8.61e-05, 3.186e-05] + - [-9.089e-05, 4.826e-04, 2.539e-04, 9.007e-05] + note: |- + Reaction index: Chemkin #530; RMG #4895 + PDep reaction: PDepNetwork #481 + Flux pairs: HNO(T)(117), OH(7); H(5), NH(37); +- equation: HNO(T)(117) + N2H3(15) <=> NH2O(93) + N2H2(17) # Reaction 531 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 1.559} + note: |- + Reaction index: Chemkin #531; RMG #2279 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), NH2O(93); N2H3(15), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + Multiplied by reaction path degeneracy 2.0 +- equation: HNO(T)(117) + N2H3(15) <=> HNOH(76) + N2H2(17) # Reaction 532 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 3.06} + note: |- + Reaction index: Chemkin #532; RMG #2301 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), HNOH(76); N2H3(15), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: HNO(63) + N2H2(17) <=> HNO(T)(117) + N2H2(17) # Reaction 533 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-0.7498, -6.36e-06, -3.898e-06, -1.829e-06] + - [3.216, 7.305e-07, 4.478e-07, 2.1e-07] + - [-0.2308, 4.22e-07, 2.587e-07, 1.213e-07] + - [-0.0431, 5.915e-07, 3.625e-07, 1.701e-07] + - [-0.01125, 3.658e-07, 2.242e-07, 1.052e-07] + - [-2.577e-03, 1.047e-07, 6.415e-08, 3.009e-08] + note: |- + Reaction index: Chemkin #533; RMG #2378 + PDep reaction: PDepNetwork #165 + Flux pairs: HNO(63), HNO(T)(117); N2H2(17), N2H2(17); +- equation: HNO(T)(117) + N2H2(17) <=> NNH(71) + NH2O(93) # Reaction 534 + rate-constant: {A: 5.628499e+07, b: 1.75, Ea: 1.947} + note: |- + Reaction index: Chemkin #534; RMG #2471 + Template reaction: H_Abstraction + Flux pairs: N2H2(17), NNH(71); HNO(T)(117), NH2O(93); + Estimated using an average for rate rule [N3d/H/NonDeN;Y_1centerbirad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNO(T)(117) + H2NN(S)(18) <=> NNH(71) + NH2O(93) # Reaction 535 + rate-constant: {A: 3.4e+08, b: 1.5, Ea: 2.36} + note: |- + Reaction index: Chemkin #535; RMG #2473 + Template reaction: H_Abstraction + Flux pairs: H2NN(S)(18), NNH(71); HNO(T)(117), NH2O(93); + Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNO(T)(117) + NH2(16) <=> HNO(63) + NH2(16) # Reaction 536 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [13.6, -0.06396, -0.02452, -3.377e-03] + - [-0.7414, -0.05943, -0.01958, -9.593e-04] + - [-0.4517, 8.084e-03, 7.072e-03, 2.733e-03] + - [-0.1435, 0.01951, 8.78e-03, 1.303e-03] + - [-0.01623, 7.539e-03, 2.201e-03, -4.366e-04] + - [6.002e-03, -3.925e-04, -9.54e-04, -5.811e-04] + note: |- + Reaction index: Chemkin #536; RMG #4873 + PDep reaction: PDepNetwork #473 + Flux pairs: HNO(T)(117), HNO(63); NH2(16), NH2(16); +- equation: HNO(T)(117) + N2H3(15) <=> NH2O(93) + H2NN(S)(18) # Reaction 537 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 7.949} + note: |- + Reaction index: Chemkin #537; RMG #2602 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), NH2O(93); N2H3(15), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: HNO(T)(117) + N2H3(15) <=> HNOH(76) + H2NN(S)(18) # Reaction 538 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 11.148} + note: |- + Reaction index: Chemkin #538; RMG #2642 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), HNOH(76); N2H3(15), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 +- equation: NH2O(93) + N2H3(15) <=> HNO(T)(117) + N2H4(22) # Reaction 539 + rate-constant: {A: 0.231, b: 3.93, Ea: 16.754} + note: |- + Reaction index: Chemkin #539; RMG #2911 + Template reaction: H_Abstraction + Flux pairs: N2H3(15), N2H4(22); NH2O(93), HNO(T)(117); + Estimated using template [Xrad_H;N3s_rad_pri] for rate rule [N5sc_radH;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNO(T)(117) + HONHO(221) <=> HONO(77) + NH2O(93) # Reaction 540 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #540; RMG #3066 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); HNO(T)(117), NH2O(93); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HNO(T)(117) + HONHO(221) <=> HONO(77) + HNOH(76) # Reaction 541 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 0.763} + note: |- + Reaction index: Chemkin #541; RMG #3091 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); HNO(T)(117), HNOH(76); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C +- equation: NO2(60) + NH(37) <=> NO(28) + HNO(T)(117) # Reaction 542 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [13.9, -1.213e-05, -7.437e-06, -3.488e-06] + - [0.07327, -2.262e-05, -1.386e-05, -6.502e-06] + - [5.049e-03, -1.845e-05, -1.131e-05, -5.303e-06] + - [-2.682e-03, -1.336e-05, -8.189e-06, -3.841e-06] + - [-2.875e-03, -8.718e-06, -5.343e-06, -2.506e-06] + - [-1.991e-03, -5.164e-06, -3.165e-06, -1.484e-06] + note: |- + Reaction index: Chemkin #542; RMG #3346 + PDep reaction: PDepNetwork #154 + Flux pairs: NO2(60), HNO(T)(117); NH(37), NO(28); +- equation: HNO(T)(117) + N[N]O(355) <=> NH2O(93) + NH2NO(73) # Reaction 543 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.31} + note: |- + Reaction index: Chemkin #543; RMG #3423 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), NH2O(93); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: HNO(T)(117) + N2H3O(81) <=> NH2O(93) + NH2NO(73) # Reaction 544 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #544; RMG #3424 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); HNO(T)(117), NH2O(93); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HNO(T)(117) + N[N]O(355) <=> HNOH(76) + NH2NO(73) # Reaction 545 + rate-constant: {A: 1.27138e+08, b: 1.573, Ea: 0.0} + note: |- + Reaction index: Chemkin #545; RMG #3480 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), HNOH(76); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O +- equation: HNO(T)(117) + N2H3O(81) <=> HNOH(76) + NH2NO(73) # Reaction 546 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 1.179} + note: |- + Reaction index: Chemkin #546; RMG #3481 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); HNO(T)(117), HNOH(76); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C +- equation: HNO(T)(117) + HONHO(221) <=> HNO2(74) + NH2O(93) # Reaction 547 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.509} + note: |- + Reaction index: Chemkin #547; RMG #3680 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), NH2O(93); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: HNO(T)(117) + HONHO(221) <=> HNO2(74) + HNOH(76) # Reaction 548 + rate-constant: {A: 1.27138e+08, b: 1.573, Ea: 0.0} + note: |- + Reaction index: Chemkin #548; RMG #3704 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), HNOH(76); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O +- equation: OH(7) + HNO(T)(117) <=> OH(7) + HNO(63) # Reaction 549 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.14, -0.2512, -0.09723, -0.01374] + - [-1.29, -0.0133, 1.323e-03, 1.951e-03] + - [-0.455, 0.1113, 0.03521, -5.591e-04] + - [-0.08575, 0.01729, 2.617e-03, -8.116e-04] + - [-5.133e-03, -0.01402, -3.102e-03, 1.271e-03] + - [-1.54e-03, -4.072e-03, -1.074e-04, 4.382e-04] + note: |- + Reaction index: Chemkin #549; RMG #4889 + PDep reaction: PDepNetwork #478 + Flux pairs: HNO(T)(117), HNO(63); OH(7), OH(7); +- equation: O(8) + HNOH(76) <=> OH(7) + HNO(T)(117) # Reaction 550 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.28, -1.502e-03, -9.188e-04, -4.296e-04] + - [0.5166, 1.091e-03, 6.67e-04, 3.115e-04] + - [-0.04985, 3.63e-04, 2.22e-04, 1.038e-04] + - [0.03326, -2.688e-04, -1.642e-04, -7.65e-05] + - [-1.168e-03, 9.084e-06, 5.473e-06, 2.488e-06] + - [-1.281e-03, 2.602e-05, 1.586e-05, 7.366e-06] + note: |- + Reaction index: Chemkin #550; RMG #3881 + PDep reaction: PDepNetwork #143 + Flux pairs: HNOH(76), HNO(T)(117); O(8), OH(7); +- equation: OH(7) + HNO(T)(117) <=> H(5) + HONO(77) # Reaction 551 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.42, -0.2675, -0.1148, -0.02465] + - [0.2235, 0.0229, 0.01336, 2.521e-03] + - [-0.07143, 0.128, 0.04794, 6.259e-03] + - [-0.06133, 5.578e-03, -1.329e-03, -1.321e-03] + - [5.405e-03, -0.01781, -5.351e-03, 1.721e-04] + - [4.639e-03, -2.224e-03, 5.753e-04, 6.466e-04] + note: |- + Reaction index: Chemkin #551; RMG #4888 + PDep reaction: PDepNetwork #478 + Flux pairs: HNO(T)(117), HONO(77); OH(7), H(5); +- equation: OH(7) + HNO(T)(117) <=> H(5) + HNO2(74) # Reaction 552 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.32, -0.1504, -0.06619, -0.01447] + - [0.8044, 0.04247, 0.01907, 3.517e-03] + - [-0.1273, 0.08382, 0.0321, 3.938e-03] + - [-4.215e-03, -9.799e-04, -7.755e-04, 1.693e-04] + - [0.01768, -0.01504, -4.458e-03, 3.631e-04] + - [2.247e-03, -1.655e-03, -2.497e-04, 4.043e-05] + note: |- + Reaction index: Chemkin #552; RMG #4886 + PDep reaction: PDepNetwork #478 + Flux pairs: HNO(T)(117), HNO2(74); OH(7), H(5); +- equation: OH(7) + HNO(T)(117) <=> HONHO(221) # Reaction 553 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.52, 1.188, -0.113, -0.01147] + - [0.01284, -0.06439, -0.0116, 3.075e-03] + - [-0.259, 0.1128, 0.03295, -2.854e-03] + - [-0.04151, 0.02457, 2.913e-03, -1.8e-03] + - [7.41e-03, -0.01237, -2.417e-03, 1.532e-03] + - [3.29e-03, -4.734e-03, 1.642e-04, 6.532e-04] + note: |- + Reaction index: Chemkin #553; RMG #4885 + PDep reaction: PDepNetwork #478 + Flux pairs: OH(7), HONHO(221); HNO(T)(117), HONHO(221); +- equation: HNO(63) + NH2NO(73) <=> HNO(T)(117) + NH2NO(73) # Reaction 554 + duplicate: true + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-9.505, -3.119e-06, -1.912e-06, -8.967e-07] + - [9.476, 1.075e-06, 6.587e-07, 3.09e-07] + - [0.04985, 4.486e-07, 2.749e-07, 1.29e-07] + - [0.02684, -1.329e-07, -8.147e-08, -3.822e-08] + - [2.396e-03, 4.865e-09, 2.982e-09, 1.399e-09] + - [5.114e-03, 8.772e-09, 5.376e-09, 2.522e-09] + note: |- + Reaction index: Chemkin #554; RMG #4190 + PDep reaction: PDepNetwork #356 + Flux pairs: NH2NO(73), NH2NO(73); HNO(63), HNO(T)(117); +- equation: HNO(63) + NH2NO(73) <=> HNO(T)(117) + NH2NO(73) # Reaction 555 + duplicate: true + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-1.719, -1.259e-03, -7.646e-04, -3.529e-04] + - [5.93, -2.26e-03, -1.372e-03, -6.325e-04] + - [-0.1516, -1.633e-03, -9.89e-04, -4.542e-04] + - [-0.1443, -9.332e-04, -5.627e-04, -2.562e-04] + - [-0.08911, -3.977e-04, -2.37e-04, -1.055e-04] + - [-0.04299, -9.973e-05, -5.667e-05, -2.288e-05] + note: |- + Reaction index: Chemkin #555; RMG #4238 + PDep reaction: PDepNetwork #355 + Flux pairs: NH2NO(73), NH2NO(73); HNO(63), HNO(T)(117); +- equation: O(8) + N2H3(15) <=> HNO(T)(117) + NH2(16) # Reaction 556 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.08, -6.149e-04, -3.751e-04, -1.745e-04] + - [0.7932, -2.013e-04, -1.228e-04, -5.705e-05] + - [-0.09698, 2.85e-04, 1.736e-04, 8.048e-05] + - [-7.47e-03, 8.832e-05, 5.371e-05, 2.484e-05] + - [0.01307, -4.796e-05, -2.918e-05, -1.351e-05] + - [2.557e-03, -2.763e-05, -1.677e-05, -7.731e-06] + note: |- + Reaction index: Chemkin #556; RMG #4275 + PDep reaction: PDepNetwork #300 + Flux pairs: O(8), HNO(T)(117); N2H3(15), NH2(16); +- equation: HNO(T)(117) + NH2(16) <=> H(5) + NH2NO(73) # Reaction 557 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.97, -0.07145, -0.03331, -8.845e-03] + - [-0.0677, -0.06551, -0.03109, -9.143e-03] + - [-0.1516, 0.01098, 4.347e-03, -1.572e-04] + - [-0.02158, 0.02322, 0.01013, 1.848e-03] + - [0.01763, 8.368e-03, 3.531e-03, 7.762e-04] + - [7.649e-03, -1.462e-03, -7.059e-04, 3.116e-06] + note: |- + Reaction index: Chemkin #557; RMG #4872 + PDep reaction: PDepNetwork #473 + Flux pairs: HNO(T)(117), NH2NO(73); NH2(16), H(5); +- equation: HNO(T)(117) + NH2(16) <=> N2H3O(81) # Reaction 558 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.52, 1.407, -0.03297, -3.02e-03] + - [0.4801, -0.102, -0.03089, 2.297e-05] + - [-0.2634, -8.327e-03, 4.193e-03, 3.682e-03] + - [-0.09737, 0.01841, 9.931e-03, 1.748e-03] + - [-6.157e-03, 9.993e-03, 3.473e-03, -4.427e-04] + - [8.311e-03, 9.988e-04, -5.638e-04, -7.265e-04] + note: |- + Reaction index: Chemkin #558; RMG #4869 + PDep reaction: PDepNetwork #473 + Flux pairs: HNO(T)(117), N2H3O(81); NH2(16), N2H3O(81); +- equation: HNO(T)(117) + NH2(16) <=> OH(7) + H2NN(S)(18) # Reaction 559 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.72, -0.248, -0.12, -0.03496] + - [1.093, 0.03848, 0.02562, 9.757e-03] + - [-0.2263, 0.01228, 0.0104, 4.896e-03] + - [-0.1057, 0.01615, 7.189e-03, 1.025e-03] + - [-9.094e-03, 5.608e-03, 1.264e-03, -6.897e-04] + - [7.191e-03, -1.156e-03, -1.247e-03, -6.349e-04] + note: |- + Reaction index: Chemkin #559; RMG #4874 + PDep reaction: PDepNetwork #473 + Flux pairs: HNO(T)(117), OH(7); NH2(16), H2NN(S)(18); +- equation: HNO(T)(117) + NH2(16) <=> N[N]O(355) # Reaction 560 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.17, 1.201, -0.1376, -0.03641] + - [0.5295, -0.01256, 0.01066, 9.485e-03] + - [-0.2717, -4.926e-03, 7.763e-03, 6.003e-03] + - [-0.107, 0.01504, 8.567e-03, 1.563e-03] + - [-9.324e-03, 8.227e-03, 2.544e-03, -7.685e-04] + - [7.837e-03, 4.129e-04, -8.826e-04, -8.495e-04] + note: |- + Reaction index: Chemkin #560; RMG #4870 + PDep reaction: PDepNetwork #473 + Flux pairs: HNO(T)(117), N[N]O(355); NH2(16), N[N]O(355); +- equation: HNO(T)(117) <=> HNO(63) # Reaction 561 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.475, 0.7131, -0.2205, 5.328e-03] + - [-0.1518, 0.1572, 4.48e-04, -0.02016] + - [-0.03783, 0.0323, 5.309e-03, -3.914e-03] + - [-6.146e-03, 2.574e-03, 2.342e-03, -1.251e-05] + - [-2.889e-03, 1.998e-03, 2.569e-04, -8.23e-05] + - [4.209e-04, -9.79e-04, 2.049e-04, 1.623e-04] + note: |- + Reaction index: Chemkin #561; RMG #4867 + PDep reaction: PDepNetwork #470 + Flux pairs: HNO(T)(117), HNO(63); +- equation: HNO(T)(117) <=> NO(28) + H(5) # Reaction 562 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [3.529, 0.4499, -0.2467, 0.01148] + - [3.946, 0.1581, 2.552e-03, -6.277e-03] + - [-0.05099, 0.01661, -4.708e-04, -9.858e-04] + - [-0.02355, -1.512e-03, 1.532e-03, -8.837e-04] + - [4.138e-03, -2.991e-03, 1.586e-03, -5.296e-04] + - [-8.501e-03, 5.602e-03, -2.461e-03, 7.849e-04] + note: |- + Reaction index: Chemkin #562; RMG #4868 + PDep reaction: PDepNetwork #470 + Flux pairs: HNO(T)(117), NO(28); HNO(T)(117), H(5); +- equation: N2O4(82) + N2H3(15) <=> N2O3(85) + N2H3O(81) # Reaction 563 + rate-constant: {A: 3.69e+11, b: 0.87, Ea: 8.047} + note: |- + Reaction index: Chemkin #563; RMG #207 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O4(82), N2O3(85); N2H3(15), N2H3O(81); +- equation: N2O3(85) <=> NO(28) + NO2(60) # Reaction 564 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.167, 1.382, -0.05107, -0.01538] + - [0.7697, 0.02226, 1.378e-03, -4.255e-03] + - [-3.239e-03, -0.01313, -9.428e-03, -3.196e-03] + - [7.28e-03, -6.762e-03, -2.754e-03, -9.448e-04] + - [-9.571e-04, -2.1e-03, -7.681e-04, -4.282e-04] + - [-3.215e-03, -2.242e-04, -6.797e-05, -1.001e-04] + note: |- + Reaction index: Chemkin #564; RMG #4899 + PDep reaction: PDepNetwork #519 + Flux pairs: N2O3(85), NO(28); N2O3(85), NO2(60); +- equation: NO(28) + HNO(T)(117) <=> NO(28) + HNO(63) # Reaction 565 + duplicate: true + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [13.25, -1.246e-03, -7.572e-04, -3.499e-04] + - [-1.257, -1.962e-03, -1.191e-03, -5.489e-04] + - [-0.1955, -1.203e-03, -7.283e-04, -3.341e-04] + - [-0.0352, -6.562e-04, -3.961e-04, -1.807e-04] + - [-6.641e-03, -3.357e-04, -2.02e-04, -9.161e-05] + - [-1.6e-03, -1.594e-04, -9.554e-05, -4.303e-05] + note: |- + Reaction index: Chemkin #565; RMG #4910 + PDep reaction: PDepNetwork #484 + Flux pairs: HNO(T)(117), HNO(63); NO(28), NO(28); +- equation: N2O2(274) <=> NO(28) + NO(28) # Reaction 566 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.871, 1.5, -1.169e-04, -5.421e-05] + - [0.186, -3.374e-04, -2.056e-04, -9.54e-05] + - [-0.07919, -2.336e-04, -1.426e-04, -6.634e-05] + - [-0.05141, -1.273e-04, -7.817e-05, -3.677e-05] + - [2.607e-03, -5.09e-05, -3.198e-05, -1.566e-05] + - [0.02541, -6.4e-06, -5.059e-06, -3.318e-06] + note: |- + Reaction index: Chemkin #566; RMG #5005 + PDep reaction: PDepNetwork #520 + Flux pairs: N2O2(274), NO(28); N2O2(274), NO(28); +- equation: NO(28) + HNO(T)(117) <=> N2O2(274) + H(5) # Reaction 567 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-0.124, -1.226e-04, -7.514e-05, -3.522e-05] + - [4.252, -2.274e-04, -1.393e-04, -6.53e-05] + - [-0.196, -1.841e-04, -1.128e-04, -5.287e-05] + - [-0.03627, -1.33e-04, -8.149e-05, -3.819e-05] + - [-8.665e-03, -8.718e-05, -5.34e-05, -2.502e-05] + - [-2.387e-03, -5.226e-05, -3.201e-05, -1.499e-05] + note: |- + Reaction index: Chemkin #567; RMG #4918 + PDep reaction: PDepNetwork #484 + Flux pairs: HNO(T)(117), N2O2(274); NO(28), H(5); +- equation: HNO3(80) + NH3(1) <=> H2O(9) + H2NONO(99) # Reaction 568 + rate-constant: {A: 23.2, b: 3.5, Ea: 44.93} + note: |- + Reaction index: Chemkin #568; RMG #288 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO3(80), H2NONO(99); NH3(1), H2O(9); +- equation: HNO(63) + HNO(63) <=> H2NONO(99) # Reaction 569 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-11.36, 1.494, -3.501e-03, -1.631e-03] + - [7.448, -5.437e-04, -3.301e-04, -1.522e-04] + - [0.3009, -1.562e-03, -9.5e-04, -4.395e-04] + - [0.05482, -4.548e-04, -2.763e-04, -1.275e-04] + - [5.127e-03, -1.425e-04, -8.61e-05, -3.934e-05] + - [-5.085e-04, -4.215e-05, -2.532e-05, -1.145e-05] + note: |- + Reaction index: Chemkin #569; RMG #2075 + PDep reaction: PDepNetwork #86 + Flux pairs: HNO(63), H2NONO(99); HNO(63), H2NONO(99); +- equation: NO2(60) + NH2(16) <=> H2NONO(99) # Reaction 570 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.685, 1.49, -6.332e-03, -2.931e-03] + - [-0.2058, 3.335e-03, 2.014e-03, 9.19e-04] + - [0.08184, -2.302e-03, -1.39e-03, -6.342e-04] + - [0.02229, -2.164e-04, -1.34e-04, -6.399e-05] + - [6.0e-04, -7.054e-05, -4.19e-05, -1.854e-05] + - [-1.49e-03, -9.842e-06, -5.859e-06, -2.602e-06] + note: |- + Reaction index: Chemkin #570; RMG #2135 + PDep reaction: PDepNetwork #114 + Flux pairs: NO2(60), H2NONO(99); NH2(16), H2NONO(99); +- equation: NO2(60) + NH3(1) <=> H(5) + H2NONO(99) # Reaction 571 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-22.26, -4.288e-05, -2.628e-05, -1.233e-05] + - [13.71, -4.132e-06, -2.532e-06, -1.188e-06] + - [0.05445, 1.029e-05, 6.307e-06, 2.958e-06] + - [-2.219e-03, -6.3e-07, -3.861e-07, -1.811e-07] + - [-3.287e-03, -2.392e-06, -1.466e-06, -6.875e-07] + - [-1.123e-03, 1.405e-06, 8.608e-07, 4.037e-07] + note: |- + Reaction index: Chemkin #571; RMG #2159 + PDep reaction: PDepNetwork #108 + Flux pairs: NO2(60), H2NONO(99); NH3(1), H(5); +- equation: NO(28) + NH2O(93) <=> H2NONO(99) # Reaction 572 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.625, 1.371, -0.04856, -0.01012] + - [-0.4837, 0.1158, 0.03855, 5.296e-03] + - [0.03739, -0.01214, -3.937e-03, -4.585e-04] + - [0.02964, -5.181e-03, 2.736e-04, 3.043e-04] + - [-4.086e-04, 5.738e-03, -1.202e-03, -5.271e-04] + - [3.605e-03, -5.432e-03, 1.353e-03, 4.917e-04] + note: |- + Reaction index: Chemkin #572; RMG #3359 + PDep reaction: PDepNetwork #94 + Flux pairs: NO(28), H2NONO(99); NH2O(93), H2NONO(99); +- equation: HNO(63) + HNO(63) <=> NO2(60) + NH2(16) # Reaction 573 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-8.818, -5.736e-03, -3.502e-03, -1.632e-03] + - [7.37, -5.508e-04, -3.344e-04, -1.542e-04] + - [0.1821, -1.564e-03, -9.511e-04, -4.4e-04] + - [0.0244, -4.552e-04, -2.765e-04, -1.276e-04] + - [3.111e-03, -1.423e-04, -8.599e-05, -3.928e-05] + - [5.145e-04, -4.19e-05, -2.517e-05, -1.138e-05] + note: |- + Reaction index: Chemkin #573; RMG #5006 + PDep reaction: PDepNetwork #86 + Flux pairs: HNO(63), NO2(60); HNO(63), NH2(16); +- equation: ONONO2(78) (+M) <=> NO(28) + NO3(79) (+M) # Reaction 574 + type: falloff + low-P-rate-constant: {A: 2.37e+41, b: -7.36, Ea: 31.704} + high-P-rate-constant: {A: 2.41e+21, b: -1.76, Ea: 31.535} + note: |- + Reaction index: Chemkin #574; RMG #194 + Library reaction: primaryNitrogenLibrary + Flux pairs: ONONO2(78), NO(28); ONONO2(78), NO3(79); + Reaction library: 'primaryNitrogenLibrary' +- equation: NO3(79) + N2H4(22) <=> HNO3(80) + N2H3(15) # Reaction 575 + rate-constant: {A: 1.28e+04, b: 2.53, Ea: -2.947} + note: |- + Reaction index: Chemkin #575; RMG #196 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO3(79), HNO3(80); N2H4(22), N2H3(15); +- equation: NO3(79) + N2H4(22) <=> HONO(77) + N2H3O(81) # Reaction 576 + rate-constant: {A: 3460.0, b: 2.51, Ea: -7.452} + note: |- + Reaction index: Chemkin #576; RMG #197 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO3(79), HONO(77); N2H4(22), N2H3O(81); +- equation: NO3(79) + NH3(1) <=> HNO3(80) + NH2(16) # Reaction 577 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001316 atm, A: 2.57, b: 3.61, Ea: 0.964} + - {P: 0.013158 atm, A: 5.67, b: 3.53, Ea: 1.598} + - {P: 0.131579 atm, A: 4.61, b: 3.56, Ea: 1.691} + - {P: 1.0 atm, A: 4.06, b: 3.57, Ea: 1.689} + - {P: 10.0 atm, A: 3.85, b: 3.58, Ea: 1.679} + - {P: 100.0 atm, A: 3.63, b: 3.59, Ea: 1.669} + note: |- + Reaction index: Chemkin #577; RMG #258 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO3(79), HNO3(80); NH3(1), NH2(16); +- equation: NO2(60) + NO2(60) <=> NO(28) + NO3(79) # Reaction 578 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 25.8} + note: |- + Reaction index: Chemkin #578; RMG #265 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(60), NO3(79); NO2(60), NO(28); +- equation: H(5) + HNO3(80) <=> NO3(79) + H2(4) # Reaction 579 + rate-constant: {A: 5.56e+08, b: 1.53, Ea: 16.4} + note: |- + Reaction index: Chemkin #579; RMG #276 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO3(80), NO3(79); H(5), H2(4); +- equation: OH(7) + HNO3(80) <=> NO3(79) + H2O(9) # Reaction 580 + rate-constant: {A: 8.73, b: 3.5, Ea: -1.667} + note: |- + Reaction index: Chemkin #580; RMG #293 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO3(80), NO3(79); OH(7), H2O(9); +- equation: O(8) + NO2(60) (+M) <=> NO3(79) (+M) # Reaction 581 + type: falloff + low-P-rate-constant: {A: 2.5e+20, b: -1.5, Ea: 0.0} + high-P-rate-constant: {A: 3.5e+12, b: 0.24, Ea: 0.0} + Troe: {A: 0.71, T3: 1.0e-30, T1: 1700.0, T2: 1.0e+30} + note: |- + Reaction index: Chemkin #581; RMG #1061 + Library reaction: NOx2018 + Flux pairs: O(8), NO3(79); NO2(60), NO3(79); + Reaction library: 'NOx2018' +- equation: NO3(79) + H(5) <=> NO2(60) + OH(7) # Reaction 582 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #582; RMG #1062 + Library reaction: NOx2018 + Flux pairs: NO3(79), NO2(60); H(5), OH(7); +- equation: O(8) + NO3(79) <=> O2(3) + NO2(60) # Reaction 583 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #583; RMG #1063 + Library reaction: NOx2018 + Flux pairs: NO3(79), NO2(60); O(8), O2(3); +- equation: NO3(79) + OH(7) <=> NO2(60) + HO2(10) # Reaction 584 + rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #584; RMG #1064 + Library reaction: NOx2018 + Flux pairs: NO3(79), NO2(60); OH(7), HO2(10); +- equation: NO3(79) + HO2(10) <=> O2(3) + NO2(60) + OH(7) # Reaction 585 + rate-constant: {A: 1.5e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #585; RMG #1065 + Library reaction: NOx2018 + Flux pairs: NO3(79), NO2(60); HO2(10), OH(7); HO2(10), O2(3); +- equation: NO2(60) + NO3(79) <=> O2(3) + NO(28) + NO2(60) # Reaction 586 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 2.94} + note: |- + Reaction index: Chemkin #586; RMG #1066 + Library reaction: NOx2018 + Flux pairs: NO3(79), NO2(60); NO2(60), NO(28); NO2(60), O2(3); +- equation: NO3(79) + NNH(71) <=> N2(2) + HNO3(80) # Reaction 587 + rate-constant: {A: 3.6e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #587; RMG #3760 + Template reaction: Disproportionation + Flux pairs: NO3(79), HNO3(80); NNH(71), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: NO3(79) + HO2(10) <=> O2(3) + HNO3(80) # Reaction 588 + rate-constant: {A: 2.748471e+05, b: 1.877, Ea: 3.422} + note: |- + Reaction index: Chemkin #588; RMG #3761 + Template reaction: H_Abstraction + Flux pairs: HO2(10), O2(3); NO3(79), HNO3(80); + Estimated using average of templates [X_H;O_rad/OneDeN] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: NO3(79) + H2O2(11) <=> HO2(10) + HNO3(80) # Reaction 589 + rate-constant: {A: 0.2097, b: 3.75, Ea: 19.545} + note: |- + Reaction index: Chemkin #589; RMG #3762 + Template reaction: H_Abstraction + Flux pairs: H2O2(11), HO2(10); NO3(79), HNO3(80); + Estimated using template [H2O2;O_rad/OneDe] for rate rule [H2O2;O_rad/OneDeN] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction +- equation: NO3(79) + NH2OOH(133) <=> HNO3(80) + NO[O](227) # Reaction 590 + rate-constant: {A: 0.10485, b: 3.75, Ea: 19.545} + note: |- + Reaction index: Chemkin #590; RMG #3763 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(133), NO[O](227); NO3(79), HNO3(80); + Estimated using template [O/H/NonDeO;O_rad/OneDe] for rate rule [O/H/NonDeO;O_rad/OneDeN] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: NO3(79) + NH2OH(94) <=> HNO3(80) + NH2O(93) # Reaction 591 + rate-constant: {A: 0.10485, b: 3.75, Ea: 19.545} + note: |- + Reaction index: Chemkin #591; RMG #3764 + Template reaction: H_Abstraction + Flux pairs: NH2OH(94), NH2O(93); NO3(79), HNO3(80); + Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/NonDeN;O_rad/OneDeN] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: NO3(79) + HNOH(76) <=> HNO(63) + HNO3(80) # Reaction 592 + rate-constant: {A: 8.82e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #592; RMG #3766 + Template reaction: Disproportionation + Flux pairs: NO3(79), HNO3(80); HNOH(76), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 3.0 +- equation: NO3(79) + NH2O(93) <=> HNO(63) + HNO3(80) # Reaction 593 + rate-constant: {A: 1.44e+07, b: 2.0, Ea: 1.192} + note: |- + Reaction index: Chemkin #593; RMG #3767 + Template reaction: Disproportionation + Flux pairs: NO3(79), HNO3(80); NH2O(93), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C + Multiplied by reaction path degeneracy 6.0 +- equation: NO3(79) + HNO(63) <=> NO(28) + HNO3(80) # Reaction 594 + rate-constant: {A: 7.2e+06, b: 2.0, Ea: -1.19} + note: |- + Reaction index: Chemkin #594; RMG #3769 + Template reaction: H_Abstraction + Flux pairs: HNO(63), NO(28); NO3(79), HNO3(80); + Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/OneDeN] + Euclidian distance = 3.1622776601683795 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: O(8) + HNO3(80) <=> NO3(79) + OH(7) # Reaction 595 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: 24.76} + note: |- + Reaction index: Chemkin #595; RMG #3770 + Template reaction: H_Abstraction + Flux pairs: O(8), OH(7); HNO3(80), NO3(79); + From training reaction 657 used for O/H/OneDeN;O_atom_triplet + Exact match found for rate rule [O/H/OneDeN;O_atom_triplet] + Euclidian distance = 0 + family: H_Abstraction +- equation: NO3(79) + HONO(77) <=> NO2(60) + HNO3(80) # Reaction 596 + rate-constant: {A: 0.10485, b: 3.75, Ea: 19.545} + note: |- + Reaction index: Chemkin #596; RMG #3773 + Template reaction: H_Abstraction + Flux pairs: HONO(77), NO2(60); NO3(79), HNO3(80); + Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/OneDeN;O_rad/OneDeN] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: NO3(79) + HNO2(74) <=> NO2(60) + HNO3(80) # Reaction 597 + rate-constant: {A: 0.508719, b: 3.755, Ea: 8.482} + note: |- + Reaction index: Chemkin #597; RMG #3774 + Template reaction: H_Abstraction + Flux pairs: HNO2(74), NO2(60); NO3(79), HNO3(80); + Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: NO3(79) + NH2OH(94) <=> HNO3(80) + HNOH(76) # Reaction 598 + rate-constant: {A: 1.74e+05, b: 2.69, Ea: 9.56} + note: |- + Reaction index: Chemkin #598; RMG #3775 + Template reaction: H_Abstraction + Flux pairs: NH2OH(94), HNOH(76); NO3(79), HNO3(80); + Estimated using template [N3s/H2/NonDeO;O_sec_rad] for rate rule [N3s/H2/NonDeO;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction +- equation: NO3(79) + NH2(16) <=> NH(37) + HNO3(80) # Reaction 599 + rate-constant: {A: 1.017438, b: 3.755, Ea: 8.482} + note: |- + Reaction index: Chemkin #599; RMG #3776 + Template reaction: H_Abstraction + Flux pairs: NH2(16), NH(37); NO3(79), HNO3(80); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/OneDeN] for rate rule [NH2_rad_H;O_rad/OneDeN] + Euclidian distance = 3.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction +- equation: NO3(79) + N2H3(15) <=> HNO3(80) + N2H2(17) # Reaction 600 + rate-constant: {A: 7.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #600; RMG #3777 + Template reaction: Disproportionation + Flux pairs: NO3(79), HNO3(80); N2H3(15), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 + Multiplied by reaction path degeneracy 6.0 +- equation: NO3(79) + N2H2(17) <=> HNO3(80) + NNH(71) # Reaction 601 + rate-constant: {A: 1.44e+07, b: 2.0, Ea: -1.19} + note: |- + Reaction index: Chemkin #601; RMG #3779 + Template reaction: H_Abstraction + Flux pairs: N2H2(17), NNH(71); NO3(79), HNO3(80); + Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/OneDeN] + Euclidian distance = 3.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction +- equation: NO3(79) + H2NN(S)(18) <=> HNO3(80) + NNH(71) # Reaction 602 + rate-constant: {A: 1.017438, b: 3.755, Ea: 8.482} + note: |- + Reaction index: Chemkin #602; RMG #3781 + Template reaction: H_Abstraction + Flux pairs: H2NN(S)(18), NNH(71); NO3(79), HNO3(80); + Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction +- equation: NO3(79) + N2H3(15) <=> HNO3(80) + H2NN(S)(18) # Reaction 603 + rate-constant: {A: 3.6e+06, b: 2.0, Ea: 2.343} + note: |- + Reaction index: Chemkin #603; RMG #3783 + Template reaction: Disproportionation + Flux pairs: NO3(79), HNO3(80); N2H3(15), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 + Multiplied by reaction path degeneracy 3.0 +- equation: NO3(79) + HONHO(221) <=> HONO(77) + HNO3(80) # Reaction 604 + rate-constant: {A: 7.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #604; RMG #3791 + Template reaction: Disproportionation + Flux pairs: NO3(79), HNO3(80); HONHO(221), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C + Multiplied by reaction path degeneracy 3.0 +- equation: NO3(79) + N[N]O(355) <=> HNO3(80) + NH2NO(73) # Reaction 605 + rate-constant: {A: 8.82e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #605; RMG #3792 + Template reaction: Disproportionation + Flux pairs: NO3(79), HNO3(80); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 3.0 +- equation: NO3(79) + N2H3O(81) <=> HNO3(80) + NH2NO(73) # Reaction 606 + rate-constant: {A: 7.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #606; RMG #3793 + Template reaction: Disproportionation + Flux pairs: NO3(79), HNO3(80); N2H3O(81), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C + Multiplied by reaction path degeneracy 3.0 +- equation: NO3(79) + HONHO(221) <=> HNO2(74) + HNO3(80) # Reaction 607 + rate-constant: {A: 8.82e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #607; RMG #3796 + Template reaction: Disproportionation + Flux pairs: NO3(79), HNO3(80); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 3.0 +- equation: NO3(79) + H(5) <=> HNO3(80) # Reaction 608 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.23, 1.499, -8.794e-04, -4.117e-04] + - [-0.2371, 9.293e-04, 5.685e-04, 2.658e-04] + - [-0.03913, -1.915e-05, -1.155e-05, -5.256e-06] + - [-8.224e-03, -4.827e-06, -2.959e-06, -1.388e-06] + - [-4.109e-03, 3.452e-06, 2.113e-06, 9.886e-07] + - [-3.641e-03, 7.32e-06, 4.48e-06, 2.096e-06] + note: |- + Reaction index: Chemkin #608; RMG #5217 + PDep reaction: PDepNetwork #543 + Flux pairs: NO3(79), HNO3(80); H(5), HNO3(80); +- equation: NO3(79) + NH2O(93) <=> HNO(T)(117) + HNO3(80) # Reaction 609 + rate-constant: {A: 1.017438, b: 3.755, Ea: 8.482} + note: |- + Reaction index: Chemkin #609; RMG #5174 + Template reaction: H_Abstraction + Flux pairs: NO3(79), HNO3(80); NH2O(93), HNO(T)(117); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/OneDeN] for rate rule [N5sc_radH;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction +- equation: N2O2(274) + NH3(1) <=> NO(28) + N2H3O(81) # Reaction 610 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-3.224, -1.912e-03, -1.169e-03, -5.468e-04] + - [8.738, -1.713e-03, -1.047e-03, -4.885e-04] + - [0.07479, -3.983e-04, -2.429e-04, -1.129e-04] + - [-9.005e-03, 5.283e-05, 3.256e-05, 1.542e-05] + - [-0.01321, 9.903e-05, 6.056e-05, 2.829e-05] + - [-6.481e-03, 5.061e-05, 3.09e-05, 1.44e-05] + note: |- + Reaction index: Chemkin #610; RMG #5207 + PDep reaction: PDepNetwork #523 + Flux pairs: N2O2(274), N2H3O(81); NH3(1), NO(28); +- equation: N2O(59) + NH2(16) <=> NO(28) + H2NN(S)(18) # Reaction 611 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [2.22, -8.341e-03, -5.077e-03, -2.352e-03] + - [5.218, 6.051e-03, 3.668e-03, 1.686e-03] + - [0.0827, -3.379e-04, -1.978e-04, -8.502e-05] + - [0.0243, -1.629e-05, -1.082e-05, -5.774e-06] + - [6.514e-03, -2.006e-05, -1.214e-05, -5.57e-06] + - [1.149e-03, -3.579e-07, -2.488e-07, -1.413e-07] + note: |- + Reaction index: Chemkin #611; RMG #5233 + PDep reaction: PDepNetwork #241 + Flux pairs: N2O(59), NO(28); NH2(16), H2NN(S)(18); +- equation: N(27) + NO(28) <=> O(8) + N2(2) # Reaction 612 + rate-constant: {A: 4.29e+13, b: 0.0, Ea: 1.564} + note: |- + Reaction index: Chemkin #612; RMG #92 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), O(8); N(27), N2(2); +- equation: O2(3) + N(27) <=> O(8) + NO(28) # Reaction 613 + rate-constant: {A: 9.0e+09, b: 1.0, Ea: 6.5} + note: |- + Reaction index: Chemkin #613; RMG #93 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), NO(28); N(27), O(8); +- equation: NO(28) + H(5) <=> N(27) + OH(7) # Reaction 614 + rate-constant: {A: 1.7e+14, b: 0.0, Ea: 47.574} + note: |- + Reaction index: Chemkin #614; RMG #94 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), OH(7); H(5), N(27); +- equation: N(27) + NH(37) <=> N2(2) + H(5) # Reaction 615 + rate-constant: {A: 6.41e+11, b: 0.51, Ea: 0.018} + note: |- + Reaction index: Chemkin #615; RMG #172 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH(37), N2(2); N(27), H(5); +- equation: N(27) + NH(37) <=> N(27) + N(27) + H(5) # Reaction 616 + rate-constant: {A: 7.75e+14, b: -0.2, Ea: 54.159} + note: |- + Reaction index: Chemkin #616; RMG #173 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH(37), N(27); N(27), H(5); N(27), N(27); +- equation: NH(37) + M <=> N(27) + H(5) + M # Reaction 617 + type: three-body + rate-constant: {A: 2.65e+14, b: 0.0, Ea: 75.5} + note: |- + Reaction index: Chemkin #617; RMG #183 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH(37), N(27); NH(37), H(5); +- equation: NH(37) + NH(37) <=> N(27) + NH2(16) # Reaction 618 + rate-constant: {A: 0.566, b: 3.88, Ea: 0.342} + note: |- + Reaction index: Chemkin #618; RMG #248 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH(37), NH2(16); NH(37), N(27); +- equation: NH(37) + NH2(16) <=> N(27) + NH3(1) # Reaction 619 + rate-constant: {A: 9580.0, b: 2.46, Ea: 0.107} + note: |- + Reaction index: Chemkin #619; RMG #250 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(16), NH3(1); NH(37), N(27); +- equation: NO(28) + M <=> O(8) + N(27) + M # Reaction 620 + type: three-body + rate-constant: {A: 9.6e+14, b: 0.0, Ea: 148.0} + efficiencies: {N2(2): 1.5} + note: |- + Reaction index: Chemkin #620; RMG #272 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(28), O(8); NO(28), N(27); +- equation: N(27) + HO2(10) <=> O2(3) + NH(37) # Reaction 621 + rate-constant: {A: 27.7894, b: 3.472, Ea: 1.313} + note: |- + Reaction index: Chemkin #621; RMG #393 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(10), O2(3); N(27), NH(37); +- equation: HO2(10) + NH(37) <=> N(27) + H2O2(11) # Reaction 622 + rate-constant: {A: 0.211726, b: 4.021, Ea: 3.695} + note: |- + Reaction index: Chemkin #622; RMG #394 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(10), H2O2(11); NH(37), N(27); +- equation: N(27) + HNO2(74) <=> NO2(60) + NH(37) # Reaction 623 + rate-constant: {A: 0.0284234, b: 4.423, Ea: 3.279} + note: |- + Reaction index: Chemkin #623; RMG #395 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(74), NO2(60); N(27), NH(37); +- equation: N(27) + HNO(63) <=> NO(28) + NH(37) # Reaction 624 + rate-constant: {A: 9.14196e+06, b: 2.178, Ea: 1.822} + note: |- + Reaction index: Chemkin #624; RMG #396 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(63), NO(28); N(27), NH(37); +- equation: N(27) + N2H2(17) <=> NH(37) + NNH(71) # Reaction 625 + rate-constant: {A: 2.18748, b: 3.969, Ea: 3.882} + note: |- + Reaction index: Chemkin #625; RMG #397 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H2(17), NNH(71); N(27), NH(37); +- equation: N(27) + NH2OH(94) <=> NH(37) + NH2O(93) # Reaction 626 + rate-constant: {A: 4.47106e-05, b: 5.052, Ea: 6.801} + note: |- + Reaction index: Chemkin #626; RMG #398 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(94), NH2O(93); N(27), NH(37); +- equation: N(27) + HNOH(76) <=> NH(37) + HNO(63) # Reaction 627 + rate-constant: {A: 30.8138, b: 3.398, Ea: 5.408} + note: |- + Reaction index: Chemkin #627; RMG #400 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(76), HNO(63); N(27), NH(37); +- equation: NH(37) + HNOH(76) <=> N(27) + NH2OH(94) # Reaction 628 + rate-constant: {A: 2.85669e-06, b: 5.321, Ea: 3.533} + note: |- + Reaction index: Chemkin #628; RMG #401 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(76), NH2OH(94); NH(37), N(27); +- equation: NH(37) + N2H3(15) <=> N(27) + N2H4(22) # Reaction 629 + rate-constant: {A: 4.18231e-04, b: 4.355, Ea: 5.369} + note: |- + Reaction index: Chemkin #629; RMG #402 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H3(15), N2H4(22); NH(37), N(27); +- equation: H(5) + NH(37) <=> N(27) + H2(4) # Reaction 630 + rate-constant: {A: 1.06816e+08, b: 1.649, Ea: 0.474} + note: |- + Reaction index: Chemkin #630; RMG #465 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH(37), N(27); H(5), H2(4); +- equation: OH(7) + NH(37) <=> N(27) + H2O(9) # Reaction 631 + rate-constant: {A: 2.61e+07, b: 1.66, Ea: -0.945} + note: |- + Reaction index: Chemkin #631; RMG #472 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(7), H2O(9); NH(37), N(27); +- equation: N(27) + NH2(16) <=> N2(2) + H(5) + H(5) # Reaction 632 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #632; RMG #1025 + Library reaction: NOx2018 + Flux pairs: NH2(16), N2(2); N(27), H(5); N(27), H(5); +- equation: N(27) + OH(7) <=> O(8) + NH(37) # Reaction 633 + rate-constant: {A: 6.4e+12, b: 0.1, Ea: 21.249} + note: |- + Reaction index: Chemkin #633; RMG #1634 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: OH(7), O(8); N(27), NH(37); +- equation: N(27) + NNH(71) <=> N2(2) + NH(37) # Reaction 634 + rate-constant: {A: 9.31776e+07, b: 1.48, Ea: 0.0} + note: |- + Reaction index: Chemkin #634; RMG #2243 + Template reaction: Disproportionation + Flux pairs: N(27), NH(37); NNH(71), N2(2); + Estimated from node Root_N-4R->H +- equation: NH(37) + NO[O](227) <=> N(27) + NH2OOH(133) # Reaction 635 + rate-constant: {A: 7.870017e+04, b: 2.261, Ea: 3.685} + note: |- + Reaction index: Chemkin #635; RMG #2249 + Template reaction: H_Abstraction + Flux pairs: NO[O](227), NH2OOH(133); NH(37), N(27); + Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] + [NH_triplet_H;O_rad] for rate rule [NH_triplet_H;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: N(27) + NH2O(93) <=> NH(37) + HNO(63) # Reaction 636 + rate-constant: {A: 1.863552e+08, b: 1.48, Ea: 0.0} + note: |- + Reaction index: Chemkin #636; RMG #2254 + Template reaction: Disproportionation + Flux pairs: NH2O(93), HNO(63); N(27), NH(37); + Estimated from node Root_N-4R->H + Multiplied by reaction path degeneracy 2.0 +- equation: N(27) + HONO(77) <=> NO2(60) + NH(37) # Reaction 637 + rate-constant: {A: 2.49336e+07, b: 1.67, Ea: 15.579} + note: |- + Reaction index: Chemkin #637; RMG #2261 + Template reaction: H_Abstraction + Flux pairs: HONO(77), NO2(60); N(27), NH(37); + Estimated using template [O/H/OneDeN;Y_rad_birad_trirad_quadrad] for rate rule [O/H/OneDeN;N_atom_quartet] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: N(27) + N2H3(15) <=> NH(37) + N2H2(17) # Reaction 638 + rate-constant: {A: 1.863552e+08, b: 1.48, Ea: 0.0} + note: |- + Reaction index: Chemkin #638; RMG #2304 + Template reaction: Disproportionation + Flux pairs: N(27), NH(37); N2H3(15), N2H2(17); + Estimated from node Root_N-4R->H + Multiplied by reaction path degeneracy 2.0 +- equation: N(27) + H2NN(S)(18) <=> NH(37) + NNH(71) # Reaction 639 + rate-constant: {A: 9.034753e+10, b: 0.832, Ea: 13.727} + note: |- + Reaction index: Chemkin #639; RMG #2544 + Template reaction: H_Abstraction + Flux pairs: H2NN(S)(18), NNH(71); N(27), NH(37); + Estimated using average of templates [X_H;N_atom_quartet] + [N5dc_H;Y_rad_birad_trirad_quadrad] for rate rule [N5dc_H;N_atom_quartet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: N(27) + N2H3(15) <=> NH(37) + H2NN(S)(18) # Reaction 640 + rate-constant: {A: 9.31776e+07, b: 1.48, Ea: 0.0} + note: |- + Reaction index: Chemkin #640; RMG #2648 + Template reaction: Disproportionation + Flux pairs: N2H3(15), H2NN(S)(18); N(27), NH(37); + Estimated from node Root_N-4R->H +- equation: N(27) + HONHO(221) <=> NH(37) + HONO(77) # Reaction 641 + rate-constant: {A: 9.31776e+07, b: 1.48, Ea: 0.0} + note: |- + Reaction index: Chemkin #641; RMG #3095 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); N(27), NH(37); + Estimated from node Root_N-4R->H +- equation: N(27) + N[N]O(355) <=> NH(37) + NH2NO(73) # Reaction 642 + rate-constant: {A: 9.31776e+07, b: 1.48, Ea: 0.0} + note: |- + Reaction index: Chemkin #642; RMG #3489 + Template reaction: Disproportionation + Flux pairs: N(27), NH(37); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H +- equation: N(27) + N2H3O(81) <=> NH(37) + NH2NO(73) # Reaction 643 + rate-constant: {A: 9.31776e+07, b: 1.48, Ea: 0.0} + note: |- + Reaction index: Chemkin #643; RMG #3490 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); N(27), NH(37); + Estimated from node Root_N-4R->H +- equation: N(27) + HONHO(221) <=> NH(37) + HNO2(74) # Reaction 644 + rate-constant: {A: 9.31776e+07, b: 1.48, Ea: 0.0} + note: |- + Reaction index: Chemkin #644; RMG #3708 + Template reaction: Disproportionation + Flux pairs: N(27), NH(37); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H +- equation: NO3(79) + NH(37) <=> N(27) + HNO3(80) # Reaction 645 + rate-constant: {A: 0.508719, b: 3.755, Ea: 8.482} + note: |- + Reaction index: Chemkin #645; RMG #5179 + Template reaction: H_Abstraction + Flux pairs: NO3(79), HNO3(80); NH(37), N(27); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/OneDeN] for rate rule [NH_triplet_H;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: NH(37) + HNO(T)(117) <=> N(27) + NH2O(93) # Reaction 646 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: 52.074} + note: |- + Reaction index: Chemkin #646; RMG #5296 + Template reaction: H_Abstraction + Flux pairs: NH(37), N(27); HNO(T)(117), NH2O(93); + Estimated using an average for rate rule [NH_triplet_H;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction +- equation: NH2(16) + O[N]O(449) <=> HONO(77) + NH3(1) # Reaction 647 + rate-constant: {A: 3.6e+06, b: 1.94, Ea: 0.0} + note: |- + Reaction index: Chemkin #647; RMG #3047 + Template reaction: Disproportionation + Flux pairs: NH2(16), NH3(1); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: H(5) + O[N]O(449) <=> HONO(77) + H2(4) # Reaction 648 + rate-constant: {A: 9.6e+08, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #648; RMG #3052 + Template reaction: Disproportionation + Flux pairs: H(5), H2(4); O[N]O(449), HONO(77); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: NH(37) + O[N]O(449) <=> HONO(77) + NH2(16) # Reaction 649 + rate-constant: {A: 1.21397e+14, b: -0.073, Ea: 0.745} + note: |- + Reaction index: Chemkin #649; RMG #3054 + Template reaction: Disproportionation + Flux pairs: NH(37), NH2(16); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O + Multiplied by reaction path degeneracy 2.0 +- equation: O2(3) + O[N]O(449) <=> HO2(10) + HONO(77) # Reaction 650 + rate-constant: {A: 5.08552e+08, b: 1.573, Ea: 0.0} + note: |- + Reaction index: Chemkin #650; RMG #3057 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(10); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 4.0 +- equation: HO2(10) + O[N]O(449) <=> HONO(77) + H2O2(11) # Reaction 651 + rate-constant: {A: 5.88e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #651; RMG #3061 + Template reaction: Disproportionation + Flux pairs: HO2(10), H2O2(11); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: O[N]O(449) + N2H3(15) <=> HONO(77) + N2H4(22) # Reaction 652 + rate-constant: {A: 3.6e+06, b: 1.94, Ea: 0.084} + note: |- + Reaction index: Chemkin #652; RMG #3063 + Template reaction: Disproportionation + Flux pairs: N2H3(15), N2H4(22); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: HNO(T)(117) + O[N]O(449) <=> HONO(77) + NH2O(93) # Reaction 653 + rate-constant: {A: 3.6e+06, b: 1.94, Ea: 0.111} + note: |- + Reaction index: Chemkin #653; RMG #3065 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), NH2O(93); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: O(8) + O[N]O(449) <=> OH(7) + HONO(77) # Reaction 654 + rate-constant: {A: 6.6e+08, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #654; RMG #3068 + Template reaction: Disproportionation + Flux pairs: O(8), OH(7); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: OH(7) + O[N]O(449) <=> HONO(77) + H2O(9) # Reaction 655 + rate-constant: {A: 2.54276e+08, b: 1.573, Ea: 0.0} + note: |- + Reaction index: Chemkin #655; RMG #3070 + Template reaction: Disproportionation + Flux pairs: OH(7), H2O(9); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 2.0 +- equation: NO[O](227) + O[N]O(449) <=> HONO(77) + NH2OOH(133) # Reaction 656 + rate-constant: {A: 5.88e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #656; RMG #3072 + Template reaction: Disproportionation + Flux pairs: NO[O](227), NH2OOH(133); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: NO(28) + O[N]O(449) <=> HNO(63) + HONO(77) # Reaction 657 + rate-constant: {A: 3.6e+06, b: 1.94, Ea: 6.119} + note: |- + Reaction index: Chemkin #657; RMG #3076 + Template reaction: Disproportionation + Flux pairs: NO(28), HONO(77); O[N]O(449), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: NH2O(93) + O[N]O(449) <=> HONO(77) + NH2OH(94) # Reaction 658 + rate-constant: {A: 5.88e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #658; RMG #3083 + Template reaction: Disproportionation + Flux pairs: NH2O(93), NH2OH(94); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: HNOH(76) + O[N]O(449) <=> HONO(77) + NH2OH(94) # Reaction 659 + rate-constant: {A: 3.6e+06, b: 1.94, Ea: 0.0} + note: |- + Reaction index: Chemkin #659; RMG #3085 + Template reaction: Disproportionation + Flux pairs: O[N]O(449), HONO(77); HNOH(76), NH2OH(94); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: HNO(T)(117) + O[N]O(449) <=> HONO(77) + HNOH(76) # Reaction 660 + rate-constant: {A: 2.54276e+08, b: 1.573, Ea: 0.0} + note: |- + Reaction index: Chemkin #660; RMG #3090 + Template reaction: Disproportionation + Flux pairs: HNO(T)(117), HNOH(76); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 2.0 +- equation: N(27) + O[N]O(449) <=> NH(37) + HONO(77) # Reaction 661 + rate-constant: {A: 1.863552e+08, b: 1.48, Ea: 0.0} + note: |- + Reaction index: Chemkin #661; RMG #3094 + Template reaction: Disproportionation + Flux pairs: N(27), NH(37); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H + Multiplied by reaction path degeneracy 2.0 +- equation: NNH(71) + O[N]O(449) <=> HONO(77) + N2H2(17) # Reaction 662 + rate-constant: {A: 3.6e+06, b: 1.94, Ea: 2.056} + note: |- + Reaction index: Chemkin #662; RMG #3100 + Template reaction: Disproportionation + Flux pairs: NNH(71), HONO(77); O[N]O(449), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: NNH(71) + O[N]O(449) <=> HONO(77) + H2NN(S)(18) # Reaction 663 + rate-constant: {A: 3.6e+06, b: 1.94, Ea: 9.371} + note: |- + Reaction index: Chemkin #663; RMG #3111 + Template reaction: Disproportionation + Flux pairs: NNH(71), HONO(77); O[N]O(449), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: NO2(60) + O[N]O(449) <=> HONO(77) + HONO(77) # Reaction 664 + rate-constant: {A: 1.176e+05, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #664; RMG #3132 + Template reaction: Disproportionation + Flux pairs: NO2(60), HONO(77); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 4.0 +- equation: NO2(60) + O[N]O(449) <=> HNO2(74) + HONO(77) # Reaction 665 + rate-constant: {A: 3.6e+06, b: 1.94, Ea: 1.005} + note: |- + Reaction index: Chemkin #665; RMG #3742 + Template reaction: Disproportionation + Flux pairs: O[N]O(449), HONO(77); NO2(60), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: NO3(79) + O[N]O(449) <=> HONO(77) + HNO3(80) # Reaction 666 + rate-constant: {A: 1.764e+05, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #666; RMG #3790 + Template reaction: Disproportionation + Flux pairs: NO3(79), HNO3(80); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 6.0 +- equation: OH(7) + HNO(63) <=> O[N]O(449) # Reaction 667 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.371, 0.4666, -0.1769, 2.112e-03] + - [-0.1384, -4.292e-03, 0.0488, 0.01154] + - [-0.4252, 0.08618, -1.979e-04, -2.257e-03] + - [-0.09723, 0.01945, -1.678e-03, -7.039e-04] + - [-0.01879, -3.689e-03, 3.886e-04, 4.375e-04] + - [-2.202e-03, -3.984e-03, 7.287e-04, 1.81e-04] + note: |- + Reaction index: Chemkin #667; RMG #3876 + PDep reaction: PDepNetwork #84 + Flux pairs: OH(7), O[N]O(449); HNO(63), O[N]O(449); +- equation: O(8) + HNOH(76) <=> O[N]O(449) # Reaction 668 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.453, 1.495, -3.039e-03, -1.419e-03] + - [-0.2671, 3.284e-03, 2.004e-03, 9.333e-04] + - [-0.187, 4.806e-04, 2.945e-04, 1.381e-04] + - [0.01221, -3.414e-04, -2.083e-04, -9.688e-05] + - [-8.376e-04, -2.579e-05, -1.583e-05, -7.453e-06] + - [4.467e-04, 2.34e-05, 1.421e-05, 6.56e-06] + note: |- + Reaction index: Chemkin #668; RMG #3885 + PDep reaction: PDepNetwork #143 + Flux pairs: O(8), O[N]O(449); HNOH(76), O[N]O(449); +- equation: H(5) + HONO(77) <=> O[N]O(449) # Reaction 669 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.26, 0.3823, -0.05706, -4.846e-04] + - [1.071, 0.2401, -0.02915, 0.01339] + - [-0.09904, 0.06722, 0.01281, -8.246e-04] + - [-0.05709, 0.01944, 7.615e-03, -8.62e-04] + - [-0.01581, 2.17e-03, 1.771e-04, 4.861e-04] + - [-1.397e-04, -2.367e-03, -3.816e-04, 4.034e-04] + note: |- + Reaction index: Chemkin #669; RMG #3894 + PDep reaction: PDepNetwork #322 + Flux pairs: H(5), O[N]O(449); HONO(77), O[N]O(449); +- equation: H(5) + HNO2(74) <=> O[N]O(449) # Reaction 670 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.694, 1.008, -0.1693, -0.02214] + - [1.175, 0.01824, 0.04887, 0.02166] + - [-0.3023, 0.1092, 0.028, -3.163e-03] + - [-0.07257, 0.02357, -8.641e-04, -2.263e-03] + - [-9.602e-04, -0.01026, -2.502e-03, 9.254e-04] + - [2.786e-03, -4.936e-03, 3.76e-04, 4.753e-04] + note: |- + Reaction index: Chemkin #670; RMG #3903 + PDep reaction: PDepNetwork #385 + Flux pairs: H(5), O[N]O(449); HNO2(74), O[N]O(449); +- equation: HONHO(221) <=> O[N]O(449) # Reaction 671 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [4.886, 0.8051, -0.13, -1.168e-04] + - [3.418, 0.3635, 0.03013, -0.01209] + - [-0.1782, 0.04987, 0.01565, 1.622e-03] + - [-0.03812, 5.491e-04, 1.801e-03, 9.547e-04] + - [-5.053e-03, -2.082e-03, -5.299e-04, 8.102e-05] + - [4.003e-04, -6.431e-04, -3.304e-04, -4.673e-05] + note: |- + Reaction index: Chemkin #671; RMG #4105 + PDep reaction: PDepNetwork #400 + Flux pairs: HONHO(221), O[N]O(449); +- equation: OH(7) + HNO(T)(117) <=> O[N]O(449) # Reaction 672 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.97, 1.079, -0.1713, -0.03306] + - [-0.04011, -4.248e-03, 0.02179, 0.01528] + - [-0.2706, 0.1101, 0.0323, -2.361e-03] + - [-0.04714, 0.02266, 1.604e-03, -2.373e-03] + - [5.207e-03, -0.01293, -2.786e-03, 1.34e-03] + - [2.672e-03, -4.962e-03, 9.57e-05, 6.366e-04] + note: |- + Reaction index: Chemkin #672; RMG #4893 + PDep reaction: PDepNetwork #478 + Flux pairs: OH(7), O[N]O(449); HNO(T)(117), O[N]O(449); +- equation: OH(7) + NH2O(93) <=> H(5) + HONHO(221) # Reaction 673 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [3.925, -5.883e-04, -3.604e-04, -1.689e-04] + - [4.731, 6.431e-04, 3.938e-04, 1.845e-04] + - [0.0571, -1.299e-04, -7.95e-05, -3.717e-05] + - [0.01076, -3.581e-06, -2.227e-06, -1.071e-06] + - [1.582e-03, 1.175e-07, 7.485e-08, 3.752e-08] + - [1.822e-04, 2.079e-06, 1.273e-06, 5.967e-07] + note: |- + Reaction index: Chemkin #673; RMG #5443 + PDep reaction: PDepNetwork #71 + Flux pairs: NH2O(93), HONHO(221); OH(7), H(5); +- equation: NO(28) + HNO(T)(117) <=> NO(28) + HNO(63) # Reaction 674 + duplicate: true + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.98, -1.765e-04, -1.081e-04, -5.067e-05] + - [-0.4144, -2.243e-04, -1.374e-04, -6.438e-05] + - [-0.05593, -9.779e-05, -5.991e-05, -2.808e-05] + - [-0.01301, -4.769e-05, -2.923e-05, -1.371e-05] + - [-6.999e-03, -2.807e-05, -1.72e-05, -8.068e-06] + - [-5.035e-03, -1.402e-05, -8.587e-06, -4.022e-06] + note: |- + Reaction index: Chemkin #674; RMG #5447 + PDep reaction: PDepNetwork #483 + Flux pairs: HNO(T)(117), HNO(63); NO(28), NO(28); +- equation: N2O(59) + OH(7) <=> N2O2(274) + H(5) # Reaction 675 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-10.48, -7.717e-05, -4.73e-05, -2.218e-05] + - [11.8, -3.079e-05, -1.887e-05, -8.848e-06] + - [0.1036, -4.44e-06, -2.721e-06, -1.275e-06] + - [0.0113, -3.783e-07, -2.316e-07, -1.085e-07] + - [1.549e-03, 5.883e-09, 3.653e-09, 1.754e-09] + - [2.587e-04, 1.022e-08, 6.274e-09, 2.95e-09] + note: |- + Reaction index: Chemkin #675; RMG #5473 + PDep reaction: PDepNetwork #250 + Flux pairs: N2O(59), N2O2(274); OH(7), H(5); +- equation: NH2NO(73) + NH3(1) <=> NH2O(93) + N2H3(15) # Reaction 676 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-15.78, -1.219e-03, -7.462e-04, -3.495e-04] + - [13.73, -1.77e-04, -1.082e-04, -5.056e-05] + - [0.1517, -4.436e-04, -2.715e-04, -1.269e-04] + - [0.02917, -1.623e-04, -9.928e-05, -4.641e-05] + - [4.654e-03, -5.183e-05, -3.167e-05, -1.477e-05] + - [5.716e-04, -1.57e-05, -9.576e-06, -4.452e-06] + note: |- + Reaction index: Chemkin #676; RMG #5505 + PDep reaction: PDepNetwork #341 + Flux pairs: NH2NO(73), NH2O(93); NH3(1), N2H3(15); +- equation: NH2NO(73) + NH3(1) <=> NH2(16) + N2H3O(81) # Reaction 677 + duplicate: true + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-16.91, -1.162e-03, -7.115e-04, -3.333e-04] + - [14.15, -1.692e-04, -1.035e-04, -4.835e-05] + - [0.2156, -4.358e-04, -2.667e-04, -1.247e-04] + - [0.0376, -1.596e-04, -9.761e-05, -4.563e-05] + - [5.547e-03, -5.241e-05, -3.203e-05, -1.494e-05] + - [5.939e-04, -1.65e-05, -1.007e-05, -4.683e-06] + note: |- + Reaction index: Chemkin #677; RMG #5506 + PDep reaction: PDepNetwork #341 + Flux pairs: NH2NO(73), N2H3O(81); NH3(1), NH2(16); +- equation: O1O[N]1(277) <=> O(8) + NO(28) # Reaction 678 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.433, 1.482, -0.01079, -4.953e-03] + - [0.5025, 5.93e-03, 3.534e-03, 1.574e-03] + - [0.03954, -1.499e-03, -8.936e-04, -3.982e-04] + - [-3.47e-03, -4.004e-04, -2.431e-04, -1.12e-04] + - [3.865e-03, -2.641e-05, -1.82e-05, -1.019e-05] + - [1.717e-03, -6.213e-04, -3.691e-04, -1.634e-04] + note: |- + Reaction index: Chemkin #678; RMG #5580 + PDep reaction: PDepNetwork #558 + Flux pairs: O1O[N]1(277), O(8); O1O[N]1(277), NO(28); +- equation: O1O[N]1(277) <=> NO2(60) # Reaction 679 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [6.847, 2.98, -0.01199, -5.5e-03] + - [0.1791, 4.976e-03, 2.949e-03, 1.299e-03] + - [-0.0232, -1.837e-03, -1.098e-03, -4.922e-04] + - [-0.02744, -4.583e-04, -2.78e-04, -1.279e-04] + - [-5.919e-03, -4.777e-05, -3.089e-05, -1.58e-05] + - [0.01159, -6.839e-04, -4.058e-04, -1.793e-04] + note: |- + Reaction index: Chemkin #679; RMG #5572 + PDep reaction: PDepNetwork #558 + Flux pairs: O1O[N]1(277), NO2(60); +- equation: HNNO(70) + M <=> NO(28) + NH(37) + M # Reaction 680 + type: three-body + rate-constant: {A: 4.0e+15, b: 0.0, Ea: 49.952} + note: |- + Reaction index: Chemkin #680; RMG #162 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNNO(70), NO(28); HNNO(70), NH(37); +- equation: HNNO(70) + M <=> N2(2) + OH(7) + M # Reaction 681 + type: three-body + rate-constant: {A: 6.8e+12, b: 0.0, Ea: 29.398} + note: |- + Reaction index: Chemkin #681; RMG #163 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNNO(70), N2(2); HNNO(70), OH(7); +- equation: HNNO(70) + M <=> O(8) + NNH(71) + M # Reaction 682 + type: three-body + rate-constant: {A: 4.9e+15, b: 0.0, Ea: 61.663} + note: |- + Reaction index: Chemkin #682; RMG #167 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNNO(70), O(8); HNNO(70), NNH(71); +- equation: NO2(60) + NH2(16) <=> OH(7) + HNNO(70) # Reaction 683 + duplicate: true + rate-constant: {A: 3.35e+14, b: -0.926, Ea: 5.477} + note: |- + Reaction index: Chemkin #683; RMG #262 + Library reaction: primaryNitrogenLibrary +- equation: NO2(60) + NH2(16) <=> OH(7) + HNNO(70) # Reaction 684 + duplicate: true + rate-constant: {A: 2.38e+12, b: -0.107, Ea: 11.238} + note: |- + Reaction index: Chemkin #684; RMG #262 + Library reaction: primaryNitrogenLibrary +- equation: NH(37) + HNNO(70) <=> N(27) + NH2NO(73) # Reaction 685 + rate-constant: {A: 4.6901e-38, b: 14.129, Ea: 0.998} + note: |- + Reaction index: Chemkin #685; RMG #399 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNNO(70), NH2NO(73); NH(37), N(27); +- equation: HNNO(70) + NH2(16) <=> NH(37) + NH2NO(73) # Reaction 686 + rate-constant: {A: 1.27732e-07, b: 5.526, Ea: 10.137} + note: |- + Reaction index: Chemkin #686; RMG #413 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNNO(70), NH2NO(73); NH2(16), NH(37); +- equation: HNNO(70) + N2H4(22) <=> NH2NO(73) + N2H3(15) # Reaction 687 + rate-constant: {A: 0.946419, b: 3.534, Ea: 8.42} + note: |- + Reaction index: Chemkin #687; RMG #421 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNNO(70), NH2NO(73); N2H4(22), N2H3(15); +- equation: HNO(63) + HNNO(70) <=> NO(28) + NH2NO(73) # Reaction 688 + rate-constant: {A: 515.701, b: 3.013, Ea: 6.102} + note: |- + Reaction index: Chemkin #688; RMG #430 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNNO(70), NH2NO(73); HNO(63), NO(28); +- equation: HNO2(74) + HNNO(70) <=> NO2(60) + NH2NO(73) # Reaction 689 + rate-constant: {A: 6.49987e-13, b: 7.224, Ea: 11.784} + note: |- + Reaction index: Chemkin #689; RMG #441 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(74), NO2(60); HNNO(70), NH2NO(73); +- equation: HONO(77) + HNNO(70) <=> NO2(60) + NH2NO(73) # Reaction 690 + rate-constant: {A: 2.88652e-12, b: 6.519, Ea: 9.953} + note: |- + Reaction index: Chemkin #690; RMG #442 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(77), NO2(60); HNNO(70), NH2NO(73); +- equation: HO2(10) + HNNO(70) <=> O2(3) + NH2NO(73) # Reaction 691 + rate-constant: {A: 7.88453, b: 3.437, Ea: 1.324} + note: |- + Reaction index: Chemkin #691; RMG #447 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(10), O2(3); HNNO(70), NH2NO(73); +- equation: HNNO(70) + N2H2(17) <=> NNH(71) + NH2NO(73) # Reaction 692 + rate-constant: {A: 3.8865e-11, b: 6.786, Ea: -0.178} + note: |- + Reaction index: Chemkin #692; RMG #454 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNNO(70), NH2NO(73); N2H2(17), NNH(71); +- equation: HNNO(70) + NH2OH(94) <=> NH2O(93) + NH2NO(73) # Reaction 693 + rate-constant: {A: 1.91127e-12, b: 6.638, Ea: 5.782} + note: |- + Reaction index: Chemkin #693; RMG #458 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNNO(70), NH2NO(73); NH2OH(94), NH2O(93); +- equation: HNOH(76) + NH2NO(73) <=> HNNO(70) + NH2OH(94) # Reaction 694 + rate-constant: {A: 1.01102e-10, b: 6.242, Ea: 3.646} + note: |- + Reaction index: Chemkin #694; RMG #459 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2NO(73), HNNO(70); HNOH(76), NH2OH(94); +- equation: HO2(10) + NNH(71) <=> OH(7) + HNNO(70) # Reaction 695 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 70.211} + note: |- + Reaction index: Chemkin #695; RMG #1638 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: HO2(10), HNNO(70); NNH(71), OH(7); +- equation: H(5) + NH2NO(73) <=> HNNO(70) + H2(4) # Reaction 696 + rate-constant: {A: 4.8e+08, b: 1.5, Ea: 7.407} + note: |- + Reaction index: Chemkin #696; RMG #1685 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NH2NO(73), HNNO(70); H(5), H2(4); +- equation: O(8) + NH2NO(73) <=> OH(7) + HNNO(70) # Reaction 697 + rate-constant: {A: 3.3e+08, b: 1.5, Ea: 4.697} + note: |- + Reaction index: Chemkin #697; RMG #1686 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NH2NO(73), HNNO(70); O(8), OH(7); +- equation: OH(7) + NH2NO(73) <=> HNNO(70) + H2O(9) # Reaction 698 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -0.07} + note: |- + Reaction index: Chemkin #698; RMG #1687 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NH2NO(73), HNNO(70); OH(7), H2O(9); +- equation: NH2(16) + NH2NO(73) <=> HNNO(70) + NH3(1) # Reaction 699 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 4.538} + note: |- + Reaction index: Chemkin #699; RMG #1689 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NH2NO(73), HNNO(70); NH2(16), NH3(1); +- equation: HO2(10) + NH2NO(73) <=> HNNO(70) + H2O2(11) # Reaction 700 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: 12.62} + note: |- + Reaction index: Chemkin #700; RMG #1690 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: HO2(10), H2O2(11); NH2NO(73), HNNO(70); +- equation: N2O(59) + H(5) <=> HNNO(70) # Reaction 701 + duplicate: true + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.11, 0.9963, -0.1146, -5.216e-03] + - [0.73, 0.249, 0.04304, -3.543e-03] + - [-0.1487, 0.02418, 8.339e-03, 1.419e-03] + - [-0.03075, 8.863e-04, 7.049e-04, 2.32e-04] + - [-4.705e-03, -6.633e-04, -5.761e-05, 1.184e-05] + - [3.743e-05, -3.548e-04, -6.058e-05, -4.451e-06] + note: |- + Reaction index: Chemkin #701; RMG #5249 + PDep reaction: PDepNetwork #254 + Flux pairs: N2O(59), HNNO(70); H(5), HNNO(70); +- equation: HNNO(70) + NH2(16) <=> N2O(59) + NH3(1) # Reaction 702 + rate-constant: {A: 4.6e+05, b: 1.94, Ea: 0.0} + note: |- + Reaction index: Chemkin #702; RMG #2665 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); NH2(16), NH3(1); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1 +- equation: H(5) + HNNO(70) <=> N2O(59) + H2(4) # Reaction 703 + rate-constant: {A: 2.4e+08, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #703; RMG #2668 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); H(5), H2(4); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N +- equation: NH(37) + HNNO(70) <=> N2O(59) + NH2(16) # Reaction 704 + rate-constant: {A: 1.59386e+10, b: 0.994, Ea: 0.0} + note: |- + Reaction index: Chemkin #704; RMG #2671 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); NH(37), NH2(16); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS +- equation: O2(3) + HNNO(70) <=> N2O(59) + HO2(10) # Reaction 705 + rate-constant: {A: 1.446e+13, b: 0.0, Ea: 10.896} + note: |- + Reaction index: Chemkin #705; RMG #2677 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(10); HNNO(70), N2O(59); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + Multiplied by reaction path degeneracy 2.0 +- equation: HO2(10) + HNNO(70) <=> N2O(59) + H2O2(11) # Reaction 706 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #706; RMG #2683 + Template reaction: Disproportionation + Flux pairs: HO2(10), H2O2(11); HNNO(70), N2O(59); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1 +- equation: HNNO(70) + N2H3(15) <=> N2O(59) + N2H4(22) # Reaction 707 + rate-constant: {A: 3.6333e+08, b: 1.265, Ea: 0.0} + note: |- + Reaction index: Chemkin #707; RMG #2686 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); N2H3(15), N2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S +- equation: HNO(T)(117) + HNNO(70) <=> N2O(59) + NH2O(93) # Reaction 708 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #708; RMG #2689 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); HNO(T)(117), NH2O(93); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: O(8) + HNNO(70) <=> N2O(59) + OH(7) # Reaction 709 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #709; RMG #2698 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); O(8), OH(7); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N +- equation: OH(7) + HNNO(70) <=> N2O(59) + H2O(9) # Reaction 710 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #710; RMG #2705 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); OH(7), H2O(9); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 +- equation: HNNO(70) + NO[O](227) <=> N2O(59) + NH2OOH(133) # Reaction 711 + rate-constant: {A: 2.9e+04, b: 2.69, Ea: 0.0} + note: |- + Reaction index: Chemkin #711; RMG #2708 + Template reaction: Disproportionation + Flux pairs: NO[O](227), NH2OOH(133); HNNO(70), N2O(59); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1 +- equation: NO(28) + HNNO(70) <=> N2O(59) + HNO(63) # Reaction 712 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 3.354} + note: |- + Reaction index: Chemkin #712; RMG #2714 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); NO(28), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: HNNO(70) + NH2O(93) <=> N2O(59) + NH2OH(94) # Reaction 713 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #713; RMG #2727 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); NH2O(93), NH2OH(94); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 +- equation: HNNO(70) + HNOH(76) <=> N2O(59) + NH2OH(94) # Reaction 714 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #714; RMG #2730 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); HNOH(76), NH2OH(94); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: HNO(T)(117) + HNNO(70) <=> N2O(59) + HNOH(76) # Reaction 715 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.102} + note: |- + Reaction index: Chemkin #715; RMG #2738 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); HNO(T)(117), HNOH(76); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 +- equation: N(27) + HNNO(70) <=> N2O(59) + NH(37) # Reaction 716 + rate-constant: {A: 9.31776e+07, b: 1.48, Ea: 0.0} + note: |- + Reaction index: Chemkin #716; RMG #2747 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); N(27), NH(37); + Estimated from node Root_N-4R->H +- equation: NNH(71) + HNNO(70) <=> N2O(59) + N2H2(17) # Reaction 717 + rate-constant: {A: 3.6333e+08, b: 1.265, Ea: 0.0} + note: |- + Reaction index: Chemkin #717; RMG #2752 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); NNH(71), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S +- equation: NNH(71) + HNNO(70) <=> N2O(59) + H2NN(S)(18) # Reaction 718 + rate-constant: {A: 3.6333e+08, b: 1.265, Ea: 3.124} + note: |- + Reaction index: Chemkin #718; RMG #2758 + Template reaction: Disproportionation + Flux pairs: HNNO(70), N2O(59); NNH(71), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S +- equation: N2O(59) + NH3(1) <=> HNNO(70) + NH2(16) # Reaction 719 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-13.64, -0.02832, -0.01649, -7.031e-03] + - [13.28, 0.03453, 0.01988, 8.285e-03] + - [0.1041, -7.346e-03, -4.01e-03, -1.486e-03] + - [0.02173, -1.033e-03, -6.854e-04, -3.612e-04] + - [3.829e-03, 3.687e-04, 2.029e-04, 7.595e-05] + - [6.436e-04, 1.288e-04, 8.184e-05, 4.055e-05] + note: |- + Reaction index: Chemkin #719; RMG #2773 + PDep reaction: PDepNetwork #238 + Flux pairs: N2O(59), HNNO(70); NH3(1), NH2(16); +- equation: NO(28) + N2H3(15) <=> HNNO(70) + NH2(16) # Reaction 720 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [6.676, -0.03529, -0.02045, -8.632e-03] + - [2.791, 0.04021, 0.02297, 9.425e-03] + - [-1.761e-04, -6.614e-03, -3.504e-03, -1.205e-03] + - [3.194e-03, -1.688e-03, -1.053e-03, -5.05e-04] + - [8.983e-04, 2.368e-04, 1.15e-04, 2.93e-05] + - [1.386e-04, 1.859e-04, 1.123e-04, 5.106e-05] + note: |- + Reaction index: Chemkin #720; RMG #3038 + PDep reaction: PDepNetwork #298 + Flux pairs: NO(28), HNNO(70); N2H3(15), NH2(16); +- equation: NO2(60) + HNNO(70) <=> N2O(59) + HONO(77) # Reaction 721 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #721; RMG #3118 + Template reaction: Disproportionation + Flux pairs: NO2(60), HONO(77); HNNO(70), N2O(59); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: N2(2) + HONO(77) <=> NO(28) + HNNO(70) # Reaction 722 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-17.46, -5.919e-04, -3.626e-04, -1.7e-04] + - [14.16, -2.294e-04, -1.405e-04, -6.579e-05] + - [0.1106, -2.247e-04, -1.376e-04, -6.445e-05] + - [0.01861, -5.434e-05, -3.326e-05, -1.556e-05] + - [0.01069, -8.542e-06, -5.217e-06, -2.432e-06] + - [-2.44e-03, 4.222e-06, 2.591e-06, 1.218e-06] + note: |- + Reaction index: Chemkin #722; RMG #3202 + PDep reaction: PDepNetwork #318 + Flux pairs: HONO(77), HNNO(70); N2(2), NO(28); +- equation: NNH(71) + HNNO(70) <=> N2(2) + NH2NO(73) # Reaction 723 + rate-constant: {A: 3.6333e+08, b: 1.265, Ea: 0.0} + note: |- + Reaction index: Chemkin #723; RMG #3400 + Template reaction: Disproportionation + Flux pairs: HNNO(70), NH2NO(73); NNH(71), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S +- equation: NO[O](227) + NH2NO(73) <=> HNNO(70) + NH2OOH(133) # Reaction 724 + rate-constant: {A: 5.8e+04, b: 2.69, Ea: 12.63} + note: |- + Reaction index: Chemkin #724; RMG #3415 + Template reaction: H_Abstraction + Flux pairs: NO[O](227), NH2OOH(133); NH2NO(73), HNNO(70); + From training reaction 723 used for N3s/H2/OneDeN;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/OneDeN;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNNO(70) + HNOH(76) <=> HNO(63) + NH2NO(73) # Reaction 725 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 2.447} + note: |- + Reaction index: Chemkin #725; RMG #3453 + Template reaction: Disproportionation + Flux pairs: HNNO(70), NH2NO(73); HNOH(76), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: HNNO(70) + NH2O(93) <=> HNO(63) + NH2NO(73) # Reaction 726 + rate-constant: {A: 7.383e+08, b: 1.263, Ea: 3.254} + note: |- + Reaction index: Chemkin #726; RMG #3454 + Template reaction: Disproportionation + Flux pairs: HNNO(70), NH2NO(73); NH2O(93), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 +- equation: HNNO(70) + N2H3(15) <=> N2H2(17) + NH2NO(73) # Reaction 727 + rate-constant: {A: 7.2666e+08, b: 1.265, Ea: 0.131} + note: |- + Reaction index: Chemkin #727; RMG #3497 + Template reaction: Disproportionation + Flux pairs: HNNO(70), NH2NO(73); N2H3(15), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S + Multiplied by reaction path degeneracy 2.0 +- equation: HNNO(70) + H2NN(S)(18) <=> NNH(71) + NH2NO(73) # Reaction 728 + rate-constant: {A: 1.84e+06, b: 1.94, Ea: 0.87} + note: |- + Reaction index: Chemkin #728; RMG #3504 + Template reaction: H_Abstraction + Flux pairs: H2NN(S)(18), NNH(71); HNNO(70), NH2NO(73); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNNO(70) + N2H3(15) <=> H2NN(S)(18) + NH2NO(73) # Reaction 729 + rate-constant: {A: 3.6333e+08, b: 1.265, Ea: 4.426} + note: |- + Reaction index: Chemkin #729; RMG #3508 + Template reaction: Disproportionation + Flux pairs: HNNO(70), NH2NO(73); N2H3(15), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S +- equation: HNNO(70) + HNNO(70) <=> N2O(59) + NH2NO(73) # Reaction 730 + rate-constant: {A: 7.2666e+08, b: 1.265, Ea: 0.0} + note: |- + Reaction index: Chemkin #730; RMG #3512 + Template reaction: Disproportionation + Flux pairs: HNNO(70), NH2NO(73); HNNO(70), N2O(59); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S + Multiplied by reaction path degeneracy 2.0 +- equation: HNNO(70) + O[N]O(449) <=> HONO(77) + NH2NO(73) # Reaction 731 + rate-constant: {A: 3.6e+06, b: 1.94, Ea: 0.0} + note: |- + Reaction index: Chemkin #731; RMG #3527 + Template reaction: Disproportionation + Flux pairs: O[N]O(449), HONO(77); HNNO(70), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: HNNO(70) + HONHO(221) <=> HONO(77) + NH2NO(73) # Reaction 732 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #732; RMG #3528 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(77); HNNO(70), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HNNO(70) + N[N]O(355) <=> NH2NO(73) + NH2NO(73) # Reaction 733 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.192} + note: |- + Reaction index: Chemkin #733; RMG #3530 + Template reaction: Disproportionation + Flux pairs: HNNO(70), NH2NO(73); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: HNNO(70) + N2H3O(81) <=> NH2NO(73) + NH2NO(73) # Reaction 734 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #734; RMG #3531 + Template reaction: Disproportionation + Flux pairs: N2H3O(81), NH2NO(73); HNNO(70), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: H(5) + HNNO(70) <=> NH2NO(73) # Reaction 735 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.16, 1.323, -0.08899, -0.02748] + - [-0.5787, 0.1445, 0.0662, 0.01529] + - [-0.1565, 5.096e-04, 3.658e-03, 3.669e-03] + - [-0.03064, -5.318e-03, -2.45e-03, -4.701e-04] + - [-4.305e-03, -1.2e-03, -7.577e-04, -3.507e-04] + - [-1.986e-03, 7.136e-04, 2.501e-04, -1.571e-05] + note: |- + Reaction index: Chemkin #735; RMG #5974 + PDep reaction: PDepNetwork #610 + Flux pairs: H(5), NH2NO(73); HNNO(70), NH2NO(73); +- equation: NO2(60) + HNNO(70) <=> N2O(59) + HNO2(74) # Reaction 736 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.206} + note: |- + Reaction index: Chemkin #736; RMG #3726 + Template reaction: Disproportionation + Flux pairs: NO2(60), HNO2(74); HNNO(70), N2O(59); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: HNNO(70) + HONHO(221) <=> HNO2(74) + NH2NO(73) # Reaction 737 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.352} + note: |- + Reaction index: Chemkin #737; RMG #3744 + Template reaction: Disproportionation + Flux pairs: HNNO(70), HNO2(74); HONHO(221), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: NO3(79) + HNNO(70) <=> N2O(59) + HNO3(80) # Reaction 738 + rate-constant: {A: 3.6e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #738; RMG #3786 + Template reaction: Disproportionation + Flux pairs: NO3(79), HNO3(80); HNNO(70), N2O(59); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 + Multiplied by reaction path degeneracy 3.0 +- equation: NO(28) + HNO(T)(117) <=> O(8) + HNNO(70) # Reaction 739 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-1.016, -1.254e-04, -7.682e-05, -3.601e-05] + - [6.778, -2.325e-04, -1.424e-04, -6.677e-05] + - [0.07481, -1.883e-04, -1.154e-04, -5.407e-05] + - [0.01444, -1.36e-04, -8.334e-05, -3.906e-05] + - [1.934e-03, -8.915e-05, -5.46e-05, -2.558e-05] + - [-7.878e-05, -5.341e-05, -3.271e-05, -1.532e-05] + note: |- + Reaction index: Chemkin #739; RMG #4916 + PDep reaction: PDepNetwork #484 + Flux pairs: HNO(T)(117), HNNO(70); NO(28), O(8); +- equation: NO3(79) + NH2NO(73) <=> HNO3(80) + HNNO(70) # Reaction 740 + rate-constant: {A: 1.74e+05, b: 2.69, Ea: 12.63} + note: |- + Reaction index: Chemkin #740; RMG #5184 + Template reaction: H_Abstraction + Flux pairs: NO3(79), HNO3(80); NH2NO(73), HNNO(70); + Estimated using template [N3s/H2/OneDeN;O_sec_rad] for rate rule [N3s/H2/OneDeN;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction +- equation: N2O(59) + H(5) <=> HNNO(70) # Reaction 741 + duplicate: true + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.11, 0.9957, -0.1141, -5.316e-03] + - [0.7304, 0.2491, 0.04277, -3.475e-03] + - [-0.1487, 0.02429, 8.322e-03, 1.417e-03] + - [-0.03077, 8.999e-04, 7.096e-04, 2.321e-04] + - [-4.704e-03, -6.658e-04, -5.751e-05, 1.182e-05] + - [4.036e-05, -3.556e-04, -6.089e-05, -4.603e-06] + note: |- + Reaction index: Chemkin #741; RMG #5285 + PDep reaction: PDepNetwork #252 + Flux pairs: N2O(59), HNNO(70); H(5), HNNO(70); +- equation: N2O(59) + H(5) <=> HNNO(70) # Reaction 742 + duplicate: true + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-0.2696, -5.169e-03, -3.151e-03, -1.463e-03] + - [7.033, -4.519e-03, -2.745e-03, -1.267e-03] + - [-0.02953, -6.18e-04, -3.699e-04, -1.661e-04] + - [-0.01775, 4.258e-04, 2.615e-04, 1.231e-04] + - [-6.994e-03, 2.259e-04, 1.375e-04, 6.369e-05] + - [-2.162e-03, -4.157e-05, -2.55e-05, -1.198e-05] + note: |- + Reaction index: Chemkin #742; RMG #5292 + PDep reaction: PDepNetwork #253 + Flux pairs: N2O(59), HNNO(70); H(5), HNNO(70); +- equation: NO2(60) + NH(37) <=> O(8) + HNNO(70) # Reaction 743 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [7.215, -4.695e-03, -2.863e-03, -1.331e-03] + - [2.69, 4.31e-03, 2.623e-03, 1.215e-03] + - [0.06981, -4.713e-04, -2.833e-04, -1.283e-04] + - [0.01516, -9.804e-05, -6.048e-05, -2.87e-05] + - [2.953e-03, -1.831e-05, -1.128e-05, -5.338e-06] + - [5.406e-04, -9.752e-07, -6.102e-07, -2.967e-07] + note: |- + Reaction index: Chemkin #743; RMG #5459 + PDep reaction: PDepNetwork #155 + Flux pairs: NO2(60), HNNO(70); NH(37), O(8); +- equation: OH(7) + HNNO(70) <=> NO(28) + HNOH(76) # Reaction 744 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.68, -0.5031, -0.1814, -0.01881] + - [-0.08954, 0.2233, 0.05763, -9.168e-03] + - [-0.1126, 0.03233, 0.0174, 4.071e-03] + - [-0.05042, -5.172e-03, 1.134e-03, 2.108e-03] + - [-0.01403, -3.526e-03, -1.17e-03, 9.624e-05] + - [-2.069e-03, -6.759e-05, -3.573e-04, -2.516e-04] + note: |- + Reaction index: Chemkin #744; RMG #6163 + PDep reaction: PDepNetwork #598 + Flux pairs: HNNO(70), HNOH(76); OH(7), NO(28); +- equation: HNNO(70) + NH2O(93) <=> HNO(T)(117) + NH2NO(73) # Reaction 745 + rate-constant: {A: 0.231, b: 3.93, Ea: 16.754} + note: |- + Reaction index: Chemkin #745; RMG #5653 + Template reaction: H_Abstraction + Flux pairs: HNNO(70), NH2NO(73); NH2O(93), HNO(T)(117); + Estimated using template [Xrad_H;N3s_rad_pri] for rate rule [N5sc_radH;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNNO(70) + NH3(1) <=> NH(37) + N2H3O(81) # Reaction 746 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-9.401, -1.47e-03, -8.998e-04, -4.211e-04] + - [12.6, 6.758e-04, 4.134e-04, 1.933e-04] + - [-0.01836, 3.64e-04, 2.226e-04, 1.04e-04] + - [-0.01028, -1.226e-04, -7.484e-05, -3.488e-05] + - [-3.359e-03, -6.72e-06, -4.103e-06, -1.912e-06] + - [-7.9e-04, 3.56e-05, 2.174e-05, 1.013e-05] + note: |- + Reaction index: Chemkin #746; RMG #5985 + PDep reaction: PDepNetwork #571 + Flux pairs: HNNO(70), N2H3O(81); NH3(1), NH(37); +- equation: H(5) + [NH]OO(236) <=> NH2OOH(133) # Reaction 747 + rate-constant: {A: 7.27792e+12, b: 0.315, Ea: 0.0} + note: |- + Reaction index: Chemkin #747; RMG #1823 + Template reaction: R_Recombination + Flux pairs: [NH]OO(236), NH2OOH(133); H(5), NH2OOH(133); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO +- equation: NNH(71) + [NH]OO(236) <=> N2(2) + NH2OOH(133) # Reaction 748 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #748; RMG #1863 + Template reaction: Disproportionation + Flux pairs: [NH]OO(236), NH2OOH(133); NNH(71), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: HO2(10) + [NH]OO(236) <=> O2(3) + NH2OOH(133) # Reaction 749 + rate-constant: {A: 4.479746e+07, b: 1.503, Ea: 6.347} + note: |- + Reaction index: Chemkin #749; RMG #1864 + Template reaction: H_Abstraction + Flux pairs: HO2(10), O2(3); [NH]OO(236), NH2OOH(133); + Estimated using template [X_H;N3s_rad] for rate rule [Orad_O_H;N3s_rad_pri] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: NH2(16) + NH2OOH(133) <=> [NH]OO(236) + NH3(1) # Reaction 750 + rate-constant: {A: 6.827884e+04, b: 2.385, Ea: 3.92} + note: |- + Reaction index: Chemkin #750; RMG #1865 + Template reaction: H_Abstraction + Flux pairs: NH2(16), NH3(1); NH2OOH(133), [NH]OO(236); + Estimated using template [N3s/H2/NonDe;NH2_rad] for rate rule [N3s/H2/NonDeO;NH2_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HO2(10) + NH2OOH(133) <=> H2O2(11) + [NH]OO(236) # Reaction 751 + rate-constant: {A: 5.8e+04, b: 2.69, Ea: 9.56} + note: |- + Reaction index: Chemkin #751; RMG #1866 + Template reaction: H_Abstraction + Flux pairs: HO2(10), H2O2(11); NH2OOH(133), [NH]OO(236); + From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: NO[O](227) + NH2OOH(133) <=> [NH]OO(236) + NH2OOH(133) # Reaction 752 + rate-constant: {A: 5.8e+04, b: 2.69, Ea: 9.56} + note: |- + Reaction index: Chemkin #752; RMG #1867 + Template reaction: H_Abstraction + Flux pairs: NO[O](227), NH2OOH(133); NH2OOH(133), [NH]OO(236); + From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: '[NH]OO(236) + NH2OH(94) <=> NH2O(93) + NH2OOH(133)' # Reaction 753 + rate-constant: {A: 9.2e+05, b: 1.94, Ea: 2.785} + note: |- + Reaction index: Chemkin #753; RMG #1869 + Template reaction: H_Abstraction + Flux pairs: NH2OH(94), NH2O(93); [NH]OO(236), NH2OOH(133); + Estimated using template [O_sec;N3s_rad] for rate rule [O/H/NonDeN;N3s_rad_pri] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction +- equation: OH(7) + NH2OOH(133) <=> H2O(9) + [NH]OO(236) # Reaction 754 + rate-constant: {A: 5.276362e+05, b: 2.345, Ea: 14.091} + note: |- + Reaction index: Chemkin #754; RMG #1872 + Template reaction: H_Abstraction + Flux pairs: OH(7), H2O(9); NH2OOH(133), [NH]OO(236); + Estimated using average of templates [N3s/H2/NonDe;O_pri_rad] + [N3s/H2/NonDeO;O_rad] for rate rule [N3s/H2/NonDeO;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: OH(7) + HNO(63) <=> [NH]OO(236) # Reaction 755 + rate-constant: {A: 1.169966e+07, b: 2.021, Ea: 7.142} + note: |- + Reaction index: Chemkin #755; RMG #1892 + Template reaction: R_Addition_MultipleBond + Flux pairs: OH(7), [NH]OO(236); HNO(63), [NH]OO(236); + Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] + Euclidian distance = 2.8284271247461903 + family: R_Addition_MultipleBond +- equation: HNOH(76) + [NH]OO(236) <=> HNO(63) + NH2OOH(133) # Reaction 756 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 1.764} + note: |- + Reaction index: Chemkin #756; RMG #1895 + Template reaction: Disproportionation + Flux pairs: [NH]OO(236), NH2OOH(133); HNOH(76), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: NH2O(93) + [NH]OO(236) <=> HNO(63) + NH2OOH(133) # Reaction 757 + rate-constant: {A: 7.383e+08, b: 1.263, Ea: 2.406} + note: |- + Reaction index: Chemkin #757; RMG #1896 + Template reaction: Disproportionation + Flux pairs: [NH]OO(236), NH2OOH(133); NH2O(93), HNO(63); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 +- equation: H(5) + NH2OOH(133) <=> H2(4) + [NH]OO(236) # Reaction 758 + rate-constant: {A: 9.6e+08, b: 1.5, Ea: 6.25} + note: |- + Reaction index: Chemkin #758; RMG #1950 + Template reaction: H_Abstraction + Flux pairs: H(5), H2(4); NH2OOH(133), [NH]OO(236); + From training reaction 706 used for N3s/H2/NonDeO;H_rad + Exact match found for rate rule [N3s/H2/NonDeO;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNO(63) + [NH]OO(236) <=> NO(28) + NH2OOH(133) # Reaction 759 + rate-constant: {A: 9.2e+05, b: 1.94, Ea: -1.15} + note: |- + Reaction index: Chemkin #759; RMG #1979 + Template reaction: H_Abstraction + Flux pairs: HNO(63), NO(28); [NH]OO(236), NH2OOH(133); + Estimated using template [N3d/H/NonDeO;N3s_rad] for rate rule [N3d/H/NonDeO;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: O(8) + NH2OOH(133) <=> OH(7) + [NH]OO(236) # Reaction 760 + rate-constant: {A: 6.6e+08, b: 1.5, Ea: 12.323} + note: |- + Reaction index: Chemkin #760; RMG #1993 + Template reaction: H_Abstraction + Flux pairs: O(8), OH(7); NH2OOH(133), [NH]OO(236); + From training reaction 707 used for N3s/H2/NonDeO;O_atom_triplet + Exact match found for rate rule [N3s/H2/NonDeO;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: '[NH]OO(236) <=> NO[O](227)' # Reaction 761 + rate-constant: {A: 4.081326e+04, b: 2.171, Ea: 32.307} + note: |- + Reaction index: Chemkin #761; RMG #1996 + Template reaction: intra_H_migration + Flux pairs: [NH]OO(236), NO[O](227); + Estimated using average of templates [R3H_SS;Y_rad_out;O_H_out] + [R3H_SS_O;Y_rad_out;XH_out] for rate rule [R3H_SS_O;Y_rad_out;O_H_out] + Euclidian distance = 1.0 + family: intra_H_migration +- equation: HONO(77) + [NH]OO(236) <=> NO2(60) + NH2OOH(133) # Reaction 762 + rate-constant: {A: 9.2e+05, b: 1.94, Ea: 1.92} + note: |- + Reaction index: Chemkin #762; RMG #2043 + Template reaction: H_Abstraction + Flux pairs: HONO(77), NO2(60); [NH]OO(236), NH2OOH(133); + Estimated using template [O/H/OneDeN;N3s_rad] for rate rule [O/H/OneDeN;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: HNO2(74) + [NH]OO(236) <=> NO2(60) + NH2OOH(133) # Reaction 763 + rate-constant: {A: 9.2e+05, b: 1.94, Ea: 0.87} + note: |- + Reaction index: Chemkin #763; RMG #2045 + Template reaction: H_Abstraction + Flux pairs: HNO2(74), NO2(60); [NH]OO(236), NH2OOH(133); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: '[NH]OO(236) + NH2OH(94) <=> HNOH(76) + NH2OOH(133)' # Reaction 764 + rate-constant: {A: 6.827884e+04, b: 2.385, Ea: 3.92} + note: |- + Reaction index: Chemkin #764; RMG #2208 + Template reaction: H_Abstraction + Flux pairs: NH2OH(94), HNOH(76); [NH]OO(236), NH2OOH(133); + Estimated using template [N3s/H2/NonDe;N3s_rad] for rate rule [N3s/H2/NonDeO;N3s_rad_pri] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HO2(10) + NH(37) <=> [NH]OO(236) # Reaction 765 + rate-constant: {A: 1.355705e+09, b: 1.408, Ea: 0.0} + note: |- + Reaction index: Chemkin #765; RMG #2246 + Template reaction: Birad_R_Recombination + Flux pairs: NH(37), [NH]OO(236); HO2(10), [NH]OO(236); + Estimated using template [O_rad/NonDe;Birad] for rate rule [O_rad/NonDe;N_birad/H] + Euclidian distance = 2.0 + family: Birad_R_Recombination + Ea raised from -12.0 to 0 kJ/mol. +- equation: NH2(16) + [NH]OO(236) <=> NH(37) + NH2OOH(133) # Reaction 766 + rate-constant: {A: 0.231, b: 3.93, Ea: 16.754} + note: |- + Reaction index: Chemkin #766; RMG #2253 + Template reaction: H_Abstraction + Flux pairs: NH2(16), NH(37); [NH]OO(236), NH2OOH(133); + From training reaction 3080 used for NH2_rad_H;N3s_rad_pri + Exact match found for rate rule [NH2_rad_H;N3s_rad_pri] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: '[NH]OO(236) + N2H3(15) <=> N2H2(17) + NH2OOH(133)' # Reaction 767 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: 0.815} + note: |- + Reaction index: Chemkin #767; RMG #2284 + Template reaction: Disproportionation + Flux pairs: [NH]OO(236), NH2OOH(133); N2H3(15), N2H2(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + Multiplied by reaction path degeneracy 2.0 +- equation: '[NH]OO(236) + N2H2(17) <=> NNH(71) + NH2OOH(133)' # Reaction 768 + rate-constant: {A: 3.6e+06, b: 1.94, Ea: -1.15} + note: |- + Reaction index: Chemkin #768; RMG #2485 + Template reaction: H_Abstraction + Flux pairs: N2H2(17), NNH(71); [NH]OO(236), NH2OOH(133); + Estimated using template [N3d/H/NonDeN;N3s_rad] for rate rule [N3d/H/NonDeN;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: '[NH]OO(236) + H2NN(S)(18) <=> NNH(71) + NH2OOH(133)' # Reaction 769 + rate-constant: {A: 1.84e+06, b: 1.94, Ea: 0.87} + note: |- + Reaction index: Chemkin #769; RMG #2489 + Template reaction: H_Abstraction + Flux pairs: H2NN(S)(18), NNH(71); [NH]OO(236), NH2OOH(133); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: '[NH]OO(236) + N2H3(15) <=> H2NN(S)(18) + NH2OOH(133)' # Reaction 770 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 5.955} + note: |- + Reaction index: Chemkin #770; RMG #2616 + Template reaction: Disproportionation + Flux pairs: [NH]OO(236), NH2OOH(133); N2H3(15), H2NN(S)(18); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: HNNO(70) + [NH]OO(236) <=> N2O(59) + NH2OOH(133) # Reaction 771 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #771; RMG #2711 + Template reaction: Disproportionation + Flux pairs: [NH]OO(236), NH2OOH(133); HNNO(70), N2O(59); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C +- equation: '[NH]OO(236) + N2H4(22) <=> NH2OOH(133) + N2H3(15)' # Reaction 772 + rate-constant: {A: 2590.0, b: 2.83, Ea: 0.7} + note: |- + Reaction index: Chemkin #772; RMG #2924 + Template reaction: H_Abstraction + Flux pairs: N2H4(22), N2H3(15); [NH]OO(236), NH2OOH(133); + Estimated using template [N3s/H2/NonDeN;N3s_rad] for rate rule [N3s/H2/NonDeN;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: O[N]O(449) + [NH]OO(236) <=> HONO(77) + NH2OOH(133) # Reaction 773 + rate-constant: {A: 3.6e+06, b: 1.94, Ea: 0.0} + note: |- + Reaction index: Chemkin #773; RMG #3074 + Template reaction: Disproportionation + Flux pairs: [NH]OO(236), NH2OOH(133); O[N]O(449), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 +- equation: HONHO(221) + [NH]OO(236) <=> HONO(77) + NH2OOH(133) # Reaction 774 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #774; RMG #3075 + Template reaction: Disproportionation + Flux pairs: [NH]OO(236), NH2OOH(133); HONHO(221), HONO(77); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: '[NH]OO(236) + N[N]O(355) <=> NH2NO(73) + NH2OOH(133)' # Reaction 775 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.0} + note: |- + Reaction index: Chemkin #775; RMG #3443 + Template reaction: Disproportionation + Flux pairs: [NH]OO(236), NH2OOH(133); N[N]O(355), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: '[NH]OO(236) + N2H3O(81) <=> NH2NO(73) + NH2OOH(133)' # Reaction 776 + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #776; RMG #3444 + Template reaction: Disproportionation + Flux pairs: [NH]OO(236), NH2OOH(133); N2H3O(81), NH2NO(73); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HONHO(221) + [NH]OO(236) <=> HNO2(74) + NH2OOH(133) # Reaction 777 + rate-constant: {A: 1.8e+06, b: 1.94, Ea: 0.141} + note: |- + Reaction index: Chemkin #777; RMG #3688 + Template reaction: Disproportionation + Flux pairs: [NH]OO(236), NH2OOH(133); HONHO(221), HNO2(74); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +- equation: '[NH]OO(236) <=> HONHO(221)' # Reaction 778 + rate-constant: {A: 4.729062e+10, b: 0.0, Ea: 22.631} + note: |- + Reaction index: Chemkin #778; RMG #3867 + Template reaction: intra_OH_migration + Flux pairs: [NH]OO(236), HONHO(221); + Estimated using template [RnOOH;Y_rad_out] for rate rule [ROOH;Y_rad_out] + Euclidian distance = 1.0 + family: intra_OH_migration +- equation: OH(7) + HNO(T)(117) <=> [NH]OO(236) # Reaction 779 + rate-constant: {A: 6.74236e+12, b: 0.142, Ea: 0.0} + note: |- + Reaction index: Chemkin #779; RMG #4832 + Template reaction: R_Recombination + Flux pairs: HNO(T)(117), [NH]OO(236); OH(7), [NH]OO(236); + Estimated from node Root_N-1R->H_1CNOS->N_Ext-1N-R +- equation: NO3(79) + NH2OOH(133) <=> HNO3(80) + [NH]OO(236) # Reaction 780 + rate-constant: {A: 1.74e+05, b: 2.69, Ea: 9.56} + note: |- + Reaction index: Chemkin #780; RMG #5175 + Template reaction: H_Abstraction + Flux pairs: NO3(79), HNO3(80); NH2OOH(133), [NH]OO(236); + Estimated using template [N3s/H2/NonDeO;O_sec_rad] for rate rule [N3s/H2/NonDeO;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction +- equation: NH(37) + [NH]OO(236) <=> N(27) + NH2OOH(133) # Reaction 781 + rate-constant: {A: 9.2e+05, b: 1.94, Ea: 24.191} + note: |- + Reaction index: Chemkin #781; RMG #5297 + Template reaction: H_Abstraction + Flux pairs: NH(37), N(27); [NH]OO(236), NH2OOH(133); + Estimated using template [NH_triplet_H;N3s_rad] for rate rule [NH_triplet_H;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: '[NH]OO(236) + NH2NO(73) <=> HNNO(70) + NH2OOH(133)' # Reaction 782 + rate-constant: {A: 3.6e+06, b: 1.94, Ea: 4.54} + note: |- + Reaction index: Chemkin #782; RMG #5681 + Template reaction: H_Abstraction + Flux pairs: NH2NO(73), HNNO(70); [NH]OO(236), NH2OOH(133); + Estimated using template [N3s/H2/OneDeN;N3_rad] for rate rule [N3s/H2/OneDeN;N3s_rad_pri] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: NH2O(93) + [NH]OO(236) <=> HNO(T)(117) + NH2OOH(133) # Reaction 783 + rate-constant: {A: 0.231, b: 3.93, Ea: 16.754} + note: |- + Reaction index: Chemkin #783; RMG #6010 + Template reaction: H_Abstraction + Flux pairs: [NH]OO(236), NH2OOH(133); NH2O(93), HNO(T)(117); + Estimated using template [Xrad_H;N3s_rad_pri] for rate rule [N5sc_radH;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HNO(63) + HNO(63) <=> H2N2O2(289) # Reaction 784 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [1.62, 1.197, -0.1411, -0.03595] + - [2.153, 0.1678, 0.0643, 5.913e-03] + - [-0.1245, 9.104e-03, 8.347e-03, 4.732e-03] + - [-0.01366, -7.245e-03, -2.071e-03, 6.366e-04] + - [5.22e-03, -2.196e-03, -1.181e-03, -3.424e-04] + - [2.006e-03, 2.462e-04, -5.556e-05, -1.546e-04] + note: |- + Reaction index: Chemkin #784; RMG #2098 + PDep reaction: PDepNetwork #85 + Flux pairs: HNO(63), H2N2O2(289); HNO(63), H2N2O2(289); +- equation: NO(28) + HNOH(76) <=> H2N2O2(289) # Reaction 785 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.96, 0.335, -0.1092, 0.01326] + - [-0.4916, 0.2551, -0.05167, -6.984e-03] + - [-0.09409, 0.04741, -6.854e-07, -3.444e-03] + - [-0.01312, -2.722e-03, 3.381e-03, 4.53e-04] + - [2.809e-04, -5.264e-03, 9.058e-04, 7.357e-04] + - [4.944e-04, -1.688e-03, -2.471e-05, 2.617e-04] + note: |- + Reaction index: Chemkin #785; RMG #5490 + PDep reaction: PDepNetwork #142 + Flux pairs: NO(28), H2N2O2(289); HNOH(76), H2N2O2(289); +- equation: HNO(63) + HNO(63) <=> OH(7) + HNNO(70) # Reaction 786 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [2.355, -0.2639, -0.1249, -0.03332] + - [2.958, 0.1797, 0.07341, 0.01051] + - [-0.05827, 9.08e-03, 8.909e-03, 5.484e-03] + - [-0.02224, -7.642e-03, -2.615e-03, 2.673e-04] + - [-1.288e-03, -2.164e-03, -1.34e-03, -5.443e-04] + - [1.151e-03, 3.145e-04, -2.987e-05, -1.656e-04] + note: |- + Reaction index: Chemkin #786; RMG #6156 + PDep reaction: PDepNetwork #85 + Flux pairs: HNO(63), HNNO(70); HNO(63), OH(7); +- equation: HNO(63) + HNO(63) <=> NO(28) + HNOH(76) # Reaction 787 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [2.219, -0.2906, -0.136, -0.03515] + - [2.254, 0.1723, 0.06746, 7.378e-03] + - [-0.1637, 9.464e-03, 8.72e-03, 5.031e-03] + - [-0.04812, -7.196e-03, -2.154e-03, 5.508e-04] + - [-8.53e-03, -2.129e-03, -1.206e-03, -4.003e-04] + - [-7.198e-04, 2.849e-04, -4.178e-05, -1.588e-04] + note: |- + Reaction index: Chemkin #787; RMG #6157 + PDep reaction: PDepNetwork #85 + Flux pairs: HNO(63), HNOH(76); HNO(63), NO(28); +- equation: OH(7) + HNNO(70) <=> H2N2O2(289) # Reaction 788 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.41, 0.9526, -0.1916, -0.01643] + - [-0.2884, 0.1938, 0.04662, -9.933e-03] + - [-0.08869, 0.02858, 0.01539, 3.236e-03] + - [-0.0155, -4.62e-03, 1.746e-03, 2.179e-03] + - [-1.192e-04, -3.302e-03, -7.005e-04, 3.255e-04] + - [4.357e-04, -8.926e-05, -2.58e-04, -1.712e-04] + note: |- + Reaction index: Chemkin #788; RMG #6162 + PDep reaction: PDepNetwork #598 + Flux pairs: OH(7), H2N2O2(289); HNNO(70), H2N2O2(289); +- equation: H2N2O2(289) + NH3(1) <=> HNOH(76) + N2H3O(81) # Reaction 789 + type: Chebyshev + temperature-range: [500.0, 1600.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-6.254, -0.01965, -0.01159, -5.066e-03] + - [9.841, 0.01036, 5.961e-03, 2.481e-03] + - [0.02388, -4.409e-03, -2.522e-03, -1.038e-03] + - [-0.02952, -3.394e-04, -2.066e-04, -9.541e-05] + - [-0.01687, 4.086e-04, 2.43e-04, 1.079e-04] + - [-5.138e-03, 1.788e-04, 1.099e-04, 5.165e-05] + note: |- + Reaction index: Chemkin #789; RMG #6466 + PDep reaction: PDepNetwork #640 + Flux pairs: H2N2O2(289), N2H3O(81); NH3(1), HNOH(76); diff --git a/tests/test_fix_cantera.py b/tests/test_fix_cantera.py new file mode 100644 index 00000000..891440d4 --- /dev/null +++ b/tests/test_fix_cantera.py @@ -0,0 +1,170 @@ +#!/usr/bin/env python3 +# encoding: utf-8 + +""" +t3 tests test_flux module +""" + +import os +import shutil + +from t3.common import t3_path, DATA_BASE_PATH +from tests.common import copy_model +import t3.utils.fix_cantera as fix + + +def test_fix_cantera_1(): + """Test fixing a Cantera file, case 1.""" + model_path = os.path.join(DATA_BASE_PATH, 'models', 'dups', '1_test_fix_cantera.yaml') + shutil.copyfile(os.path.join(DATA_BASE_PATH, 'models', 'dups', '1.yaml'), model_path) + done = fix.fix_cantera(model_path) + assert done is True + os.remove(model_path) + os.remove(model_path + '.bak') + + +def test_fix_cantera_2(): + """Test fixing a Cantera file, case 2.""" + model_path = os.path.join(DATA_BASE_PATH, 'models', 'dups', '2_test_fix_cantera.yaml') + shutil.copyfile(os.path.join(DATA_BASE_PATH, 'models', 'dups', '2.yaml'), model_path) + done = fix.fix_cantera(model_path) + assert done is True + os.remove(model_path) + os.remove(model_path + '.bak') + + +def test_fix_cantera_NH3(): + """Test fixing a Cantera file, NH3 case.""" + model_path = os.path.join(DATA_BASE_PATH, 'models', 'dups', 'NH3_test_fix_cantera.yaml') + shutil.copyfile(os.path.join(DATA_BASE_PATH, 'models', 'dups', 'NH3.yaml'), model_path) + done = fix.fix_cantera(model_path) + assert done is True + os.remove(model_path) + os.remove(model_path + '.bak') + + +def test_fix_undeclared_duplicate_reactions(): + """Test fixing undeclared duplicate reactions.""" + model_path_1 = os.path.join(DATA_BASE_PATH, 'models', 'dups', '1_test_fix_undeclared_duplicate_reactions.yaml') + shutil.copyfile(os.path.join(DATA_BASE_PATH, 'models', 'dups', '1.yaml'), model_path_1) + tb_1 = fix.get_traceback(model_path_1) + model_path_2 = copy_model(os.path.join(DATA_BASE_PATH, 'models', 'dups', '1.yaml')) + fix.fix_undeclared_duplicate_reactions(model_path_2, tb_1) + tb = fix.get_traceback(model_path_2) + assert tb is None + os.remove(model_path_1) + os.remove(model_path_2) + + +def test_get_traceback(): + """Test getting a traceback.""" + model_path = os.path.join(DATA_BASE_PATH, 'models', 'HOCHO.yaml') + tb = fix.get_traceback(model_path) + assert tb is None + + model_path = copy_model(os.path.join(DATA_BASE_PATH, 'models', 'dups', '1.yaml'), name='C') + shutil.copyfile(os.path.join(DATA_BASE_PATH, 'models', 'dups', '1.yaml'), model_path) + tb = fix.get_traceback(model_path) + expected_tb = f"""in get_traceback + ct.Solution(model_path) + File "build/python/cantera/base.pyx", line 71, in cantera._cantera._SolutionBase.__cinit__ + File "build/python/cantera/base.pyx", line 128, in cantera._cantera._SolutionBase._cinit + File "build/python/cantera/base.pyx", line 215, in cantera._cantera._SolutionBase._init_yaml +cantera._cantera.CanteraError: +******************************************************************************* +InputFileError thrown by Kinetics::checkDuplicates: +Error on lines 72 and 87 of {t3_path}/tests/data/models/dups/temp_C_1.yaml: +Undeclared duplicate reactions detected: +Reaction 2: 2 HNO(63) <=> 2 HNO(T)(117) +Reaction 1: HNO(T)(117) <=> HNO(63) + +| Line | +| 67 | note: Epsilon & sigma estimated with Tc=544.31 K, Pc=43.8 bar (from +| 68 | Joback method) +| 69 | note: HNO(T)(117) +| 70 | +| 71 | reactions: +> 72 > - equation: HNO(63) + HNO(63) <=> HNO(T)(117) + HNO(T)(117) # Reaction 515 + ^ +| 73 | type: Chebyshev +| 74 | temperature-range: [500.0, 1600.0] +| 75 | pressure-range: [0.099 atm, 98.692 atm] +... +| 82 | - [8.737e-04, -2.09e-10, -1.281e-10, -6.01e-11] +| 83 | note: |- +| 84 | Reaction index: Chemkin #515; RMG #1957 +| 85 | PDep reaction: PDepNetwork #87 +| 86 | Flux pairs: HNO(63), HNO(T)(117); HNO(63), HNO(T)(117); +> 87 > - equation: HNO(T)(117) <=> HNO(63) # Reaction 561 + ^ +| 88 | type: Chebyshev +| 89 | temperature-range: [500.0, 1600.0] +| 90 | pressure-range: [0.099 atm, 98.692 atm] +******************************************************************************* + +""" + assert expected_tb in tb + os.remove(model_path) + + model_path = copy_model(os.path.join(DATA_BASE_PATH, 'models', 'dups', '2.yaml'), name='B') + tb = fix.get_traceback(model_path) + expected_tb = f"""in get_traceback + ct.Solution(model_path) + File "build/python/cantera/base.pyx", line 71, in cantera._cantera._SolutionBase.__cinit__ + File "build/python/cantera/base.pyx", line 128, in cantera._cantera._SolutionBase._cinit + File "build/python/cantera/base.pyx", line 215, in cantera._cantera._SolutionBase._init_yaml +cantera._cantera.CanteraError: +******************************************************************************* +InputFileError thrown by Kinetics::checkDuplicates: +Error on line 149 of {t3_path}/tests/data/models/dups/temp_B_2.yaml: +No duplicate found for declared duplicate reaction number 0 (NH2O(93) + O2(3) <=> HNO(T)(117) + HO2(10)) +| Line | +| 144 | note: Epsilon & sigma estimated with Tc=544.31 K, Pc=43.8 bar (from +| 145 | Joback method) +| 146 | note: HNO(T)(117) +| 147 | +| 148 | reactions: +> 149 > - equation: O2(3) + NH2O(93) <=> HO2(10) + HNO(T)(117) # Reaction 503 + ^ +| 150 | duplicate: true +| 151 | rate-constant: {{A: 4429.0, b: 2.578, Ea: 29.877}} +| 152 | note: |- +******************************************************************************* + +""" + assert expected_tb in tb + os.remove(model_path) + + +def test_get_dup_rxn_indices(): + """Test getting the reaction indices from the traceback.""" + model_path = copy_model(os.path.join(DATA_BASE_PATH, 'models', 'HOCHO.yaml')) + tb = fix.get_traceback(model_path) + rxns = fix.get_dup_rxn_indices(tb) + assert rxns == [] + os.remove(model_path) + + model_path = copy_model(os.path.join(DATA_BASE_PATH, 'models', 'dups', '1.yaml')) + tb = fix.get_traceback(model_path) + rxns = fix.get_dup_rxn_indices(tb) + assert rxns == [2, 1] + os.remove(model_path) + + +def test_get_mistakenly_marked_dup_rxns(): + """Test getting the reaction indices from the traceback.""" + model_path = copy_model(os.path.join(DATA_BASE_PATH, 'models', 'HOCHO.yaml')) + tb = fix.get_traceback(model_path) + rxns = fix.get_mistakenly_marked_dup_rxns(tb) + assert rxns == [] + os.remove(model_path) + + tb = 'No duplicate found for declared duplicate reaction number 51 (NH2O(93) + O2(3) <=> HNO(T)(117) + HO2(10))' + rxns = fix.get_mistakenly_marked_dup_rxns(tb) + assert rxns == [51] + + model_path = copy_model(os.path.join(DATA_BASE_PATH, 'models', 'dups', '2.yaml'), name='A') + tb = fix.get_traceback(model_path) + rxns = fix.get_mistakenly_marked_dup_rxns(tb) + assert rxns == [0] + os.remove(model_path)