Merge pull request #116 from ReactionMechanismGenerator/Aromatic_libr…

…aries Aromatic libraries
ReactionMechanismGenerator · Jul 20, 2016 · 4748b00 · 4748b00
2 parents c977503 + dc69f5d
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diff --git a/input/kinetics/libraries/Chernov/dictionary.txt b/input/kinetics/libraries/Chernov/dictionary.txt
diff --git a/input/kinetics/libraries/Chernov/reactions.py b/input/kinetics/libraries/Chernov/reactions.py
diff --git a/input/kinetics/libraries/Narayanaswamy/dictionary.txt b/input/kinetics/libraries/Narayanaswamy/dictionary.txt
diff --git a/input/kinetics/libraries/Narayanaswamy/reactions.py b/input/kinetics/libraries/Narayanaswamy/reactions.py
diff --git a/input/kinetics/libraries/fascella/dictionary.txt b/input/kinetics/libraries/fascella/dictionary.txt
@@ -0,0 +1,198 @@
+C9H9c4
+multiplicity 2
+1  C u0 p0 c0 {2,S} {4,S} {5,S} {10,S}
+2  C u0 p0 c0 {1,S} {3,S} {6,S} {11,S}
+3  C u0 p0 c0 {2,S} {4,D} {14,S}
+4  C u0 p0 c0 {1,S} {3,D} {15,S}
+5  C u1 p0 c0 {1,S} {8,S} {12,S}
+6  C u0 p0 c0 {2,S} {7,D} {13,S}
+7  C u0 p0 c0 {6,D} {9,S} {16,S}
+8  C u0 p0 c0 {5,S} {9,D} {18,S}
+9  C u0 p0 c0 {7,S} {8,D} {17,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {8,S}
+
+ethyne
+1 C u0 p0 c0 {2,T} {3,S}
+2 C u0 p0 c0 {1,T} {4,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+
+C9H91
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {8,S} {10,S}
+2  C u0 p0 c0 {1,S} {5,D} {11,S}
+3  C u0 p0 c0 {1,S} {4,D} {12,S}
+4  C u0 p0 c0 {3,D} {6,S} {13,S}
+5  C u0 p0 c0 {2,D} {7,S} {16,S}
+6  C u0 p0 c0 {4,S} {7,D} {14,S}
+7  C u0 p0 c0 {5,S} {6,D} {15,S}
+8  C u0 p0 c0 {1,S} {9,D} {17,S}
+9  C u1 p0 c0 {8,D} {18,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+cC5H5
+multiplicity 2
+1  C u1 p0 c0 {2,S} {3,S} {6,S}
+2  C u0 p0 c0 {1,S} {4,D} {7,S}
+3  C u0 p0 c0 {1,S} {5,D} {8,S}
+4  C u0 p0 c0 {2,D} {5,S} {9,S}
+5  C u0 p0 c0 {3,D} {4,S} {10,S}
+6  H u0 p0 c0 {1,S}
+7  H u0 p0 c0 {2,S}
+8  H u0 p0 c0 {3,S}
+9  H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+
+cC7H7
+multiplicity 2
+1  C u1 p0 c0 {2,S} {3,S} {8,S}
+2  C u0 p0 c0 {1,S} {4,D} {9,S}
+3  C u0 p0 c0 {1,S} {5,D} {10,S}
+4  C u0 p0 c0 {2,D} {6,S} {11,S}
+5  C u0 p0 c0 {3,D} {7,S} {12,S}
+6  C u0 p0 c0 {4,S} {7,D} {13,S}
+7  C u0 p0 c0 {5,S} {6,D} {14,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+
+C9H9c5_T
+multiplicity 2
+1  C u0 p0 c0 {3,S} {4,S} {5,S} {10,S}
+2  C u0 p0 c0 {3,S} {6,S} {11,S} {12,S}
+3  C u1 p0 c0 {1,S} {2,S} {7,S}
+4  C u0 p0 c0 {1,S} {6,D} {14,S}
+5  C u0 p0 c0 {1,S} {8,D} {13,S}
+6  C u0 p0 c0 {2,S} {4,D} {15,S}
+7  C u0 p0 c0 {3,S} {9,D} {16,S}
+8  C u0 p0 c0 {5,D} {9,S} {18,S}
+9  C u0 p0 c0 {7,D} {8,S} {17,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {8,S}
+
+C7H7c4
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {5,S} {8,S}
+2  C u0 p0 c0 {1,S} {4,S} {6,S} {9,S}
+3  C u0 p0 c0 {1,S} {4,D} {12,S}
+4  C u0 p0 c0 {2,S} {3,D} {13,S}
+5  C u0 p0 c0 {1,S} {7,D} {10,S}
+6  C u1 p0 c0 {2,S} {7,S} {11,S}
+7  C u0 p0 c0 {5,D} {6,S} {14,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {7,S}
+
+C9H9c5
+multiplicity 2
+1  C u0 p0 c0 {2,S} {4,S} {5,S} {10,S}
+2  C u0 p0 c0 {1,S} {3,S} {6,S} {11,S}
+3  C u0 p0 c0 {2,S} {8,D} {12,S}
+4  C u0 p0 c0 {1,S} {9,D} {13,S}
+5  C u0 p0 c0 {1,S} {7,D} {14,S}
+6  C u1 p0 c0 {2,S} {7,S} {15,S}
+7  C u0 p0 c0 {5,D} {6,S} {18,S}
+8  C u0 p0 c0 {3,D} {9,S} {16,S}
+9  C u0 p0 c0 {4,D} {8,S} {17,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {7,S}
+
+indene
+1  C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+2  C u0 p0 c0 {1,S} {3,B} {5,B}
+3  C u0 p0 c0 {2,B} {6,S} {7,B}
+4  C u0 p0 c0 {1,S} {6,D} {12,S}
+5  C u0 p0 c0 {2,B} {8,B} {13,S}
+6  C u0 p0 c0 {3,S} {4,D} {14,S}
+7  C u0 p0 c0 {3,B} {9,B} {15,S}
+8  C u0 p0 c0 {5,B} {9,B} {16,S}
+9  C u0 p0 c0 {7,B} {8,B} {17,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+
+C7H71
+multiplicity 2
+1  C u0 p0 c0 {2,S} {3,S} {6,S} {8,S}
+2  C u0 p0 c0 {1,S} {4,D} {9,S}
+3  C u0 p0 c0 {1,S} {5,D} {10,S}
+4  C u0 p0 c0 {2,D} {5,S} {11,S}
+5  C u0 p0 c0 {3,D} {4,S} {12,S}
+6  C u0 p0 c0 {1,S} {7,D} {13,S}
+7  C u1 p0 c0 {6,D} {14,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+
+cC9H9
+multiplicity 2
+1  C u1 p0 c0 {2,S} {3,S} {10,S}
+2  C u0 p0 c0 {1,S} {4,D} {11,S}
+3  C u0 p0 c0 {1,S} {5,D} {12,S}
+4  C u0 p0 c0 {2,D} {6,S} {13,S}
+5  C u0 p0 c0 {3,D} {9,S} {14,S}
+6  C u0 p0 c0 {4,S} {7,D} {15,S}
+7  C u0 p0 c0 {6,D} {8,S} {16,S}
+8  C u0 p0 c0 {7,S} {9,D} {17,S}
+9  C u0 p0 c0 {5,S} {8,D} {18,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+
diff --git a/input/kinetics/libraries/fascella/reactions.py b/input/kinetics/libraries/fascella/reactions.py
@@ -0,0 +1,114 @@
+
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "fascella"
+shortDesc = u"All calculations were performed both at the G2MP2* levels of theory. The rate coefficients of the backward reactions were determined through thermodynamic consistence."
+longDesc = u"""
+Kinetics from:
+The Peculiar Kinetics of the Reaction between Acetylene and the Cyclopentadienyl Radical 
+Simone Fascella, Carlo Cavallotti,* Renato Rota,* and Sergio Carra`
+Politecnico di Milano, Dipartimento di Chimica, Materiali e Ingegneria Chimica G. Natta / CIIRCO
+J. Phys. Chem. A 2005, 109, 7546-7557
+a Kinetic parameters are reported in units consistent with kcal, s, mol, and cm.
+
+"""
+entry(
+    index = 1,
+    label = "cC5H5 + ethyne <=> C7H71",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+/C7H71	=	cC5H5 +	ethyne	4.20E+15	-1	19.5	   0.0	0.0	0.0
+""",
+)
+
+entry(
+    index = 2,
+    label = "C7H71 <=> C7H7c4",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.1e+12, 's^-1'), n=0, Ea=(13.2, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+/cC7H7c4	=	C7H71			1.60E+13	0	28.7	  	   0.0	0.0	0.0
+""",
+)
+
+entry(
+    index = 3,
+    label = "C7H7c4 <=> cC7H7",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.4e+13, 's^-1'), n=0, Ea=(26.6, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+/cC7H7		= C7H7c4				2.70E+13	0	52.9	   	   0.0	0.0	0.0
+""",
+)
+
+entry(
+    index = 4,
+    label = "cC7H7 + ethyne <=> C9H91",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(20.1, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+/C9H91	=	cC7H7 +	ethyne		7.50E+15	-1	20.1	   	   0.0	0.0	0.0
+""",
+)
+
+entry(
+    index = 5,
+    label = "C9H91 <=> C9H9c4",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(6.7e+12, 's^-1'), n=0, Ea=(17.1, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+/C9H9c4	=	C9H91				1.80E+13	0	31.9	   	   0.0	0.0	0.0
+""",
+)
+
+entry(
+    index = 6,
+    label = "C9H9c4 <=> cC9H9",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.3e+13, 's^-1'), n=0, Ea=(23.5, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+/cC9H9	 =	C9H9c4				2.40E+11	0	25.6	   	   0.0	0.0	0.0
+""",
+)
+
+entry(
+    index = 7,
+    label = "cC9H9 <=> C9H9c5",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.1e+11, 's^-1'), n=0, Ea=(26.8, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+/C9H9c5 =		cC9H9				7.70E+12	0	40.5	   	   0.0	0.0	0.0
+""",
+)
+
+entry(
+    index = 8,
+    label = "C9H9c5 <=> C9H9c5_T",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(5.9e+12, 's^-1'), n=0, Ea=(33.6, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+/C9H9c5_T	=	C9H9c5			4.10E+12	0	47.8	   	   0.0	0.0	0.0
+""",
+)
+
+entry(
+    index = 9,
+    label = "C9H9c5_T <=> indene + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(4.5e+12, 's^-1'), n=0, Ea=(23.7, 'kcal/mol'), T0=(1, 'K')),
+    longDesc = 
+u"""
+/indene +	H	= C9H9c5_T			5.50E+12	0	11.6	 	   0.0	0.0	0.0
+""",
+)
+