From 734192ed3fd1cc1ae4a468432187d36b4cce0356 Mon Sep 17 00:00:00 2001 From: juancgauna <126920123+juancgauna@users.noreply.github.com> Date: Thu, 13 Jul 2023 16:15:19 -0400 Subject: [PATCH 1/3] json importing , formatting Corrected json file path in dynamic_tga. iso_tga now imports kinetic parameters from MaCFP_PMMA_NIST. new iso_tga_data.csv for new results using imported kinetic parameters. formatting. --- .../inspectionProfiles/profiles_settings.xml | 6 + .idea/misc.xml | 4 + .idea/vcs.xml | 6 + .idea/workspace.xml | 194 ++++ Verification/Kinetics/dynamic_tga.py | 140 ++- Verification/Kinetics/iso_tga.py | 116 +- Verification/Kinetics/iso_tga_data.csv | 1000 ++++++++--------- 7 files changed, 841 insertions(+), 625 deletions(-) create mode 100644 .idea/inspectionProfiles/profiles_settings.xml create mode 100644 .idea/misc.xml create mode 100644 .idea/vcs.xml create mode 100644 .idea/workspace.xml diff --git a/.idea/inspectionProfiles/profiles_settings.xml b/.idea/inspectionProfiles/profiles_settings.xml new file mode 100644 index 0000000..105ce2d --- /dev/null +++ b/.idea/inspectionProfiles/profiles_settings.xml @@ -0,0 +1,6 @@ + + + + \ No newline at end of file diff --git a/.idea/misc.xml b/.idea/misc.xml new file mode 100644 index 0000000..479c070 --- /dev/null +++ b/.idea/misc.xml @@ -0,0 +1,4 @@ + + + + \ No newline at end of file diff --git a/.idea/vcs.xml b/.idea/vcs.xml new file mode 100644 index 0000000..35eb1dd --- /dev/null +++ b/.idea/vcs.xml @@ -0,0 +1,6 @@ + + + + + + \ No newline at end of file diff --git a/.idea/workspace.xml b/.idea/workspace.xml new file mode 100644 index 0000000..90ca782 --- /dev/null +++ b/.idea/workspace.xml @@ -0,0 +1,194 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 1678476257442 + + + 1678485137738 + + + 1678485419190 + + + 1680105012040 + + + 1680648205884 + + + 1680985108136 + + + 1682557278661 + + + 1682557746863 + + + + + + + + + + + + + + \ No newline at end of file diff --git a/Verification/Kinetics/dynamic_tga.py b/Verification/Kinetics/dynamic_tga.py index 2aaf7ce..0d5bf60 100644 --- a/Verification/Kinetics/dynamic_tga.py +++ b/Verification/Kinetics/dynamic_tga.py @@ -3,123 +3,119 @@ using the solution from Coheur et al., J Mater Sci, 2021 """ -import numpy as np -import matplotlib.pyplot as plt -from scipy.special import expi -import csv -import pandas as pd import json +import csv +import numpy as np +import matplotlib.pyplot as plt +import pandas as pd +from scipy.special import expi -json_file_path = '../../PMMA/Material_Properties/MaCFP_PMMA_NIST.json' +json_file_path = '../../PMMA/Material_Properties/2021/MaCFP_PMMA_NIST.json' -# ***replace with command line file specification -csv_file_path = 'NIST_TGA_10K_cat_devc.csv' +# ***replace with command line file specification +csv_file_path = 'NIST_TGA_10K_cat_devc.csv' +# read the json file with open(json_file_path, 'r') as file: - data = json.load(file) - A = data['Kinetics']['Pre-exponential'] - E = data['Kinetics']['Activation Energy'] + kdata = json.load(file) + +# read the CSV file +data = pd.read_csv(csv_file_path) -# Read the CSV file -data = pd.read_csv(csv_file_path) -print(data.columns) -# Extract Imported data and replace non-number values with NaN values -data['Time'] = pd.to_numeric(data['s'], errors='coerce') -data['Mass'] = pd.to_numeric(data['[mg]'], errors='coerce') -data['Temperature'] = pd.to_numeric(data['[K]'], errors='coerce') -data['Heat Flow'] = pd.to_numeric(data['[W/g]'], errors='coerce') +# extract imported data and replace non-number values with NaN values +data['Time'] = pd.to_numeric(data['s'] , errors = 'coerce') +data['Mass'] = pd.to_numeric(data['[mg]'] , errors = 'coerce') +data['Temperature'] = pd.to_numeric(data['[K]'] , errors = 'coerce') +data['Heat Flow'] = pd.to_numeric(data['[W/g]'], errors = 'coerce') # Drop NaN values -data = data.dropna() +data = data.dropna() + # model predictions -t_m = data['Time'].values -m_m = data['Mass'].values -T_m = data['Temperature'].values -beta_m = data['Heat Flow'].values +t_m = data['Time'].values +m_m = data['Mass'].values +T_m = data['Temperature'].values +beta_m = data['Heat Flow'].values -# constant -R = 8.314 # gas constant, J/mol-K -# kinetic parameters -#A = 2.85e13 # pre-exponential, 1/s -#E = 1.91e5 # activation energy, J/mol -m_f = m_m[-1] # final mass +#kinetic parameters +A = kdata['Kinetics']['Pre-exponential'] # pre-exponential , 1/s +E = kdata['Kinetics']['Activation Energy'] # activation energy , J/mol -# scenario parameters -#m_0 = 1 # initial mass -T_0 = T_m[0] # initial temperature, C -beta = 10 # heating rate, K/min -t_f = t_m[-1] # final time, s +# constant +R = 8.314 # gas constant , J/mol-K +# kinetic parameter +m_f = m_m[-1] # final mass +# scenario parameters +T_0 = T_m[0] # initial temperature, C +beta = 11 # heating rate , K/min +t_f = t_m[-1] # final time , s +alpha_0 = 0 # initial progress factor # unit conversions -beta = beta/60; # heating rate, K/s -#T_0 = T_0 + 273.15; # initial temperature, K -alpha_0 = 0 # initial progress factor - +beta = beta / 60 ; # heating rate , K/s +#T_0 = T_0 + 273.15; # initial temperature, K # numerical parameters -N = len(t_m) +N = len(t_m) # create solution arrays t = np.linspace(0, t_f, N) -#T = T_0 + beta[i]*t -alpha = np.zeros( N ) +alpha = np.zeros(N) # compute C constant -C = (1 - alpha_0)*np.exp( (A/beta)*T_0*np.exp(-E/(R*T_0)) + \ - A*E/(beta*R)*expi(-E/(R*T_0))) +C = (1 - alpha_0) * np.exp( (A / beta) * T_0 * np.exp(-E / (R * T_0) ) + \ + A * E / (beta * R) * expi( - E / (R * T_0) ) ) # calculate progress factors at all times for i in range(0, N): - alpha[i] = 1 - C*np.exp(-(A/beta)*T_m[i]*np.exp(-E/(R*T_m[i])) - \ - (A/beta)*(E/R)*expi(-E/(R*T_m[i]))) + alpha[i] = 1 - C * np.exp( - (A / beta) * T_m[i] * np.exp( - E / (R * T_m[i]) ) - \ + (A / beta) * (E / R) * expi( - E / (R * T_m[i]) ) ) -# convert alpha to masses -m_e = m_m[0] - (m_m[0] - m_f)*alpha -# plotting parameters -#plt.rc('text', usetex=True) -#plt.rc('font', family='serif') -#plt.rc('lines', linewidth=1.5) -#plt.rc('xtick', labelsize=18) -#plt.rc('ytick', labelsize=18) +# convert alpha to masses +m_e = m_m[0] - (m_m[0] - m_f) * alpha +# plotting parameters +plt.rc('text' , usetex = True) +plt.rc('font' , family = 'serif') +plt.rc('xtick', labelsize = 18) +plt.rc('ytick', labelsize = 18) -# Plot the Imported data -plt.plot(T_m, m_m, label='Model Predictions', color='red', marker='.') +# plot imported data +plt.plot(T_m, m_m, label = 'Model Predictions', color = 'red', marker = '.') -# Plot the results -plt.plot(T_m, m_e, label='Exact Solution') +# plot the results +plt.plot(T_m, m_e, label = 'Exact Solution') -plt.xlabel(r'Temperature (K)', fontsize=20) -plt.ylabel(r'Mass (-)', fontsize=20) +plt.xlabel(r'Temperature (K)', fontsize = 20) +plt.ylabel(r'Mass (-)' , fontsize = 20) plt.legend() plt.tight_layout() plt.show() -##Save as CSV -#with open('Equation_33_data.csv', mode='w', newline='') as file: + # save as CSV +#with open('dynamic_tga.csv', mode='w', newline='') as file: # writer = csv.writer(file, delimiter=',', quotechar='"', quoting=csv.QUOTE_MINIMAL) -# writer.writerow(['Time', 'a', 'Temperature']) -# writer.writerow(['s', 'a', 'K']) -# for i in range(len(T)): -# writer.writerow([tlist[i], alist[i], T[i]]) - -# Sum of square errors are calculated directly -#sse_mass = np.sum((m_m - m_e) ** 2) -rms_err = np.sqrt(np.sum((m_m - m_e) ** 2)/N) -#print('Sum of squared errors for mass:', sse_mass) -print('Root Mean Square Error:', rms_err) +# writer.writerow(['Time', 'alpha', 'Temperature']) +# writer.writerow([ 's', '-', 'K']) +# for i in range(len(t_m)): +# writer.writerow([ t[i], alpha[i], T_m[i] ]) + + +# root mean square error is calculated +rms_err = np.sqrt(np.sum( (m_m - m_e) ** 2) / N) +print('root mean square error:', rms_err) \ No newline at end of file diff --git a/Verification/Kinetics/iso_tga.py b/Verification/Kinetics/iso_tga.py index fd6cf56..9ed529e 100644 --- a/Verification/Kinetics/iso_tga.py +++ b/Verification/Kinetics/iso_tga.py @@ -2,86 +2,96 @@ Script to generate exact solution for isothermal TGA """ -import numpy as np -import matplotlib.pyplot as plt import csv -import pandas as pd +import json +import numpy as np +import matplotlib.pyplot as plt +import pandas as pd + + +json_file_path = '../../PMMA/Material_Properties/2021/MaCFP_PMMA_NIST.json' + # ***replace with command line file specification -csv_file_path = 'iso_tga_data.csv' +csv_file_path = 'iso_tga_data.csv' -# constant -R = 8.134 # gas constant, J/mol-K -# Kinetic parameters -A = 4e12 # pre-exponential, 1/s -E = 2e5 # activation energy, J/mol +# read the json file +with open(json_file_path, 'r') as file: + kdata = json.load(file) -# scenario parameters -m_0 = 1 # initial mass -T = 700 # constant temperature, K -#t_f = 1800 # final time, s -# Read the CSV file -data = pd.read_csv(csv_file_path) +# read the CSV file +data = pd.read_csv(csv_file_path) + -# Extract Imported data and replace non-number values with NaN values -data['Time'] = pd.to_numeric(data['Time'], errors='coerce') -data['Mass'] = pd.to_numeric(data['Mass'], errors='coerce') -data['Temperature'] = pd.to_numeric(data['Temperature'], errors='coerce') +# extract imported data from CSV and replace non-number values with NaN values +data['Time'] = pd.to_numeric(data['Time'] , errors = 'coerce') +data['Mass'] = pd.to_numeric(data['Mass'] , errors = 'coerce') +data['Temperature'] = pd.to_numeric(data['Temperature'], errors = 'coerce') + +# drop NaN values +data = data.dropna() -# Drop NaN values -data = data.dropna() # model predictions -t_m = data['Time'].values -m_m = data['Mass'].values -T_m = data['Temperature'].values +t_m = data['Time'].values +m_m = data['Mass'] .values +T_m = data['Temperature'].values + + +# kinetic parameters +A = kdata['Kinetics']['Pre-exponential'] # pre-exponential , 1/s +E = kdata['Kinetics']['Activation Energy'] # activation energy , J/mol + +# constants +R = 8.134 # gas constant , J/mol-K + +# scenario parameters +m_0 = 1 # initial mass +T = 700 # constant temperature, K +#t_f = 1800 # final time , s # numerical parameters -N = len(t_m) -#N = 500 # number of data points +N = len(t_m) # create solution arrays -#t = np.linspace(0, t_f, N) -m_e = np.zeros(N) - +m_e = np.zeros(N) # calculate the mass at all times for i in range(0, N): - m_e[i] = m_0 * np.exp(-A * np.exp(-E / (R * T)) * t_m[i]) + m_e[i] = m_0 * np.exp( - A * np.exp( - E / (R * T)) * t_m[i]) + # plotting parameters -# If receiving tex/latex error try removing plotting parameters -plt.rc('text', usetex=True) -plt.rc('font', family='serif') -plt.rc('lines', linewidth=1.5) -plt.rc('xtick', labelsize=18) -plt.rc('ytick', labelsize=18) +plt.rc('text' , usetex = True) +plt.rc('font' , family = 'serif') +plt.rc('lines', linewidth = 1.5) +plt.rc('xtick', labelsize = 18) +plt.rc('ytick', labelsize = 18) # Plot the Imported data -plt.plot(t_m, m_m, label='Model Predictions', color='red', marker='.') - -# Plot the results -plt.plot(t_m, m_e, label='Exact Solution') +plt.plot(t_m, m_m, label = 'Model Predictions', color = 'red', marker = '.') -plt.xlabel(r'Time (s)', fontsize=20) -plt.ylabel(r'Mass (-)', fontsize=20) +# plot the results +plt.plot(t_m, m_e, label = 'Exact Solution') +plt.xlabel(r'Time (s)', fontsize = 20) +plt.ylabel(r'Mass (-)', fontsize = 20) plt.legend() plt.tight_layout() plt.show() -# Save as CSV -# with open('iso_tga_data.csv', mode='w', newline='') as file: -# writer = csv.writer(file, delimiter=',', quotechar='"', quoting=csv.QUOTE_MINIMAL) -# writer.writerow(['Time', 'Mass', 'Temperature']) -# writer.writerow(['[s]', '[-]', 'K']) + + # save as CSV +#with open('iso_tga_data.csv', mode = 'w', newline = '') as file: +# writer = csv.writer(file, delimiter = ', ', quotechar='"', quoting = csv.QUOTE_MINIMAL) +# writer.writerow(['Time' , 'Mass', 'Temperature']) +# writer.writerow(['[s]' , '[-]' , 'K']) # for i in range(N): -# writer.writerow([t[i], m[i], T[i]]) +# writer.writerow([t_m[i], m_e[i], T]) + -# Sum of square errors are calculated directly -#sse_mass = np.sum((m_m - m_e) ** 2) -rms_err = np.sqrt(np.sum((m_m - m_e) ** 2)/N) -#print('Sum of squared errors for mass:', sse_mass) -print('Root Mean Square Error:', rms_err) +#calculates root mean square error +rms_err = np.sqrt(np.sum( (m_m - m_e) ** 2) / N) +print('root mean square error:', rms_err) diff --git a/Verification/Kinetics/iso_tga_data.csv b/Verification/Kinetics/iso_tga_data.csv index 1db3b83..f4013dd 100644 --- a/Verification/Kinetics/iso_tga_data.csv +++ b/Verification/Kinetics/iso_tga_data.csv @@ -1,502 +1,502 @@ Time,Mass,Temperature [s],[-],K -0.0,1.0,700.0 -3.6072144288577155,0.9920109466754289,700.0 -7.214428857715431,0.9840857183238806,700.0 -10.821643286573146,0.9762238050442422,700.0 -14.428857715430862,0.968424701009028,700.0 -18.03607214428858,0.9606879044318349,700.0 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+1789.1783567134269,1.554820673791192e-60,700 +1792.7855711422849,1.1778744922749586e-60,700 +1796.3927855711422,8.923140417017335e-61,700 +1800.0,6.759840324585408e-61,700 From ab89058d4c34dfbac7071b74bca30fb69b54af76 Mon Sep 17 00:00:00 2001 From: juancgauna <126920123+juancgauna@users.noreply.github.com> Date: Fri, 1 Sep 2023 14:03:02 -0400 Subject: [PATCH 2/3] Master script runs fds and experiment --- .idea/workspace.xml | 7 +- Scripts/bl | 0 Verification/Kinetics/.idea/.gitignore | 3 + Verification/Kinetics/.idea/Kinetics.iml | 10 + .../inspectionProfiles/profiles_settings.xml | 6 + Verification/Kinetics/.idea/misc.xml | 4 + Verification/Kinetics/.idea/modules.xml | 8 + Verification/Kinetics/.idea/vcs.xml | 6 + Verification/Kinetics/Master.py | 83 +++ Verification/Kinetics/NIST_TGA_10K.fds | 35 + Verification/Kinetics/NIST_TGA_10K_cat.fds | 80 ++ .../Kinetics/NIST_TGA_10K_cat_devc.csv | 703 ------------------ Verification/Kinetics/dynamic_tga.py | 38 +- Verification/Kinetics/iso_tga.py | 32 +- Verification/Kinetics/properties.txt | 46 ++ 15 files changed, 337 insertions(+), 724 deletions(-) create mode 100644 Scripts/bl create mode 100644 Verification/Kinetics/.idea/.gitignore create mode 100644 Verification/Kinetics/.idea/Kinetics.iml create mode 100644 Verification/Kinetics/.idea/inspectionProfiles/profiles_settings.xml create mode 100644 Verification/Kinetics/.idea/misc.xml create mode 100644 Verification/Kinetics/.idea/modules.xml create mode 100644 Verification/Kinetics/.idea/vcs.xml create mode 100644 Verification/Kinetics/Master.py create mode 100644 Verification/Kinetics/NIST_TGA_10K.fds create mode 100644 Verification/Kinetics/NIST_TGA_10K_cat.fds delete mode 100644 Verification/Kinetics/NIST_TGA_10K_cat_devc.csv create mode 100644 Verification/Kinetics/properties.txt diff --git a/.idea/workspace.xml b/.idea/workspace.xml index 90ca782..b1ef3ac 100644 --- a/.idea/workspace.xml +++ b/.idea/workspace.xml @@ -5,9 +5,8 @@ - - - + +