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Merged
connie merged 4 commits into from
Jan 28, 2016
Merged

Add Cyclopentadiene pyrolysis thermo and kinetics libraries #85

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4cce909
Add Aaron and Shamel's thermo libraries for CPD/Aromatics
connie Jan 14, 2016
f9e93bd
Add Aaron and Shamel's CPD/Aromatics kinetics libraries
connie Jan 14, 2016
449344f
Add citation and description to CPD thermo libraries
connie Jan 28, 2016
9360f7c
Add citation and description to CPD kinetic libraries
connie Jan 28, 2016
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1,022 changes: 1,022 additions & 0 deletions input/kinetics/libraries/C10H11/dictionary.txt
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568 changes: 568 additions & 0 deletions input/kinetics/libraries/C10H11/reactions.py
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659 changes: 659 additions & 0 deletions input/kinetics/libraries/C3/dictionary.txt
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288 changes: 288 additions & 0 deletions input/kinetics/libraries/C3/reactions.py
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#!/usr/bin/env python
# encoding: utf-8

name = "C3"
shortDesc = u"Cyclopentadiene pyrolysis in the presence of ethene"
longDesc = u"""
Calculated at the CBS-QB3 level

Citation:

Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem,
Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the
presence of ethene: realistic pathways from C5H5 to naphthalene." (2016)
"""
entry(
index = 1,
label = "aC3H5 + C3H4a <=> prod_1",
degeneracy = 1,
kinetics = Arrhenius(A=(42, 'cm^3/(mol*s)'), n=3.27, Ea=(11, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 2,
label = "prod_1 <=> prod_2",
degeneracy = 1,
kinetics = Arrhenius(A=(1.12e+09, 's^-1'), n=0.63, Ea=(27.4, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 3,
label = "prod_2 <=> prod_3 + H",
degeneracy = 1,
kinetics = Arrhenius(A=(7.93e+09, 's^-1'), n=1.27, Ea=(31, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 4,
label = "C3H4a + iC4H7 <=> prod_6",
degeneracy = 1,
kinetics = Arrhenius(A=(18.6, 'cm^3/(mol*s)'), n=3, Ea=(9.5, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 5,
label = "prod_6 <=> prod_4",
degeneracy = 1,
kinetics = Arrhenius(A=(1.71e+11, 's^-1'), n=0.2, Ea=(27.5, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 6,
label = "prod_4 <=> prod_5 + H",
degeneracy = 1,
kinetics = Arrhenius(A=(6.37e+08, 's^-1'), n=1.3, Ea=(29.5, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 7,
label = "C3H4p + aC3H5 <=> prod_7",
degeneracy = 1,
kinetics = Arrhenius(
A = (267000, 'cm^3/(mol*s)'),
n = 2.15,
Ea = (12.3, 'kcal/mol'),
T0 = (1, 'K'),
),
)

entry(
index = 8,
label = "prod_7 <=> prod_8",
degeneracy = 1,
kinetics = Arrhenius(A=(2.53e+07, 's^-1'), n=1.05, Ea=(9.1, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 9,
label = "prod_8 <=> prod_9 + H",
degeneracy = 1,
kinetics = Arrhenius(A=(7.99e+10, 's^-1'), n=1, Ea=(32.7, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 10,
label = "C3H4p + iC4H7 <=> prod_10",
degeneracy = 1,
kinetics = Arrhenius(A=(121, 'cm^3/(mol*s)'), n=2.9, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 11,
label = "prod_10 <=> prod_11",
degeneracy = 1,
kinetics = Arrhenius(A=(9.6e+10, 's^-1'), n=0.2, Ea=(9.3, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 12,
label = "prod_11 <=> prod_12 + H",
degeneracy = 1,
kinetics = Arrhenius(A=(2.77e+09, 's^-1'), n=1.4, Ea=(32, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 13,
label = "C3H4a + BD2YL <=> prod_13",
degeneracy = 1,
kinetics = Arrhenius(A=(128, 'cm^3/(mol*s)'), n=3.05, Ea=(7.4, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 14,
label = "prod_13 <=> prod_14",
degeneracy = 1,
kinetics = Arrhenius(A=(1.21e+11, 's^-1'), n=0.34, Ea=(21.2, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 15,
label = "prod_14 <=> prod_15 + H",
degeneracy = 1,
kinetics = Arrhenius(A=(4e+10, 's^-1'), n=1.27, Ea=(44.7, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 16,
label = "C3H4p + BD2YL <=> prod_16",
degeneracy = 1,
kinetics = Arrhenius(A=(1900, 'cm^3/(mol*s)'), n=2.92, Ea=(8.5, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 17,
label = "prod_16 <=> prod_17",
degeneracy = 1,
kinetics = Arrhenius(A=(8.9e+10, 's^-1'), n=0.33, Ea=(6.8, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 18,
label = "prod_17 <=> prod_18 + H",
degeneracy = 1,
kinetics = Arrhenius(A=(6.47e+10, 's^-1'), n=1.22, Ea=(45.7, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 19,
label = "aC3H5 + C3H4a <=> prod_19",
degeneracy = 1,
kinetics = Arrhenius(A=(3960, 'cm^3/(mol*s)'), n=2.65, Ea=(11.6, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 20,
label = "prod_19 <=> prod_2",
degeneracy = 1,
kinetics = Arrhenius(A=(9.47e+07, 's^-1'), n=0.85, Ea=(10.4, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 21,
label = "C3H4a + iC4H7 <=> prod_20",
degeneracy = 1,
kinetics = Arrhenius(A=(37, 'cm^3/(mol*s)'), n=2.89, Ea=(9.9, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 22,
label = "prod_20 <=> prod_4",
degeneracy = 1,
kinetics = Arrhenius(A=(1.6e+11, 's^-1'), n=0.27, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 23,
label = "aC3H5 + C2H2 <=> prod_21",
degeneracy = 1,
kinetics = Arrhenius(
A = (238000, 'cm^3/(mol*s)'),
n = 2.26,
Ea = (12.3, 'kcal/mol'),
T0 = (1, 'K'),
),
)

entry(
index = 24,
label = "prod_21 <=> prod_22",
degeneracy = 1,
kinetics = Arrhenius(A=(1.29e+09, 's^-1'), n=0.62, Ea=(9.1, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 25,
label = "prod_22 <=> CPD + H",
degeneracy = 1,
kinetics = Arrhenius(A=(4.19e+09, 's^-1'), n=1.37, Ea=(31.9, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 26,
label = "C3H3 + C2H2 <=> prod_23",
degeneracy = 1,
kinetics = Arrhenius(
A = (1.27e+06, 'cm^3/(mol*s)'),
n = 2.15,
Ea = (10.4, 'kcal/mol'),
T0 = (1, 'K'),
),
)

entry(
index = 27,
label = "prod_23 <=> prod_24",
degeneracy = 1,
kinetics = Arrhenius(A=(2.88e+10, 's^-1'), n=0.31, Ea=(12.1, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 28,
label = "prod_24 <=> CPDyl",
degeneracy = 1,
kinetics = Arrhenius(A=(1.15e+10, 's^-1'), n=0.98, Ea=(26.9, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 29,
label = "C3H3 + C3H4p <=> prod_25",
degeneracy = 1,
kinetics = Arrhenius(A=(7040, 'cm^3/(mol*s)'), n=2.87, Ea=(9.8, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 30,
label = "prod_25 <=> prod_26",
degeneracy = 1,
kinetics = Arrhenius(A=(3.05e+11, 's^-1'), n=0.12, Ea=(12.6, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 31,
label = "prod_26 <=> meCPDyl",
degeneracy = 1,
kinetics = Arrhenius(A=(1.71e+10, 's^-1'), n=1.01, Ea=(27.8, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 32,
label = "C3H3 + C3H4p <=> prod_27",
degeneracy = 1,
kinetics = Arrhenius(A=(285, 'cm^3/(mol*s)'), n=2.93, Ea=(11.1, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 33,
label = "prod_27 <=> prod_28",
degeneracy = 1,
kinetics = Arrhenius(A=(4.8e+11, 's^-1'), n=0.1, Ea=(11.8, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 34,
label = "prod_28 <=> meCPDyl",
degeneracy = 1,
kinetics = Arrhenius(A=(1.8e+10, 's^-1'), n=1.01, Ea=(28.2, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 35,
label = "C3H3 + C3H4a <=> prod_29",
degeneracy = 1,
kinetics = Arrhenius(A=(850, 'cm^3/(mol*s)'), n=2.81, Ea=(8.9, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 36,
label = "prod_29 <=> prod_30",
degeneracy = 1,
kinetics = Arrhenius(A=(3.47e+11, 's^-1'), n=0.15, Ea=(14, 'kcal/mol'), T0=(1, 'K')),
)

entry(
index = 37,
label = "prod_30 <=> prod_33",
degeneracy = 1,
kinetics = Arrhenius(A=(3.24e+09, 's^-1'), n=1.12, Ea=(39.4, 'kcal/mol'), T0=(1, 'K')),
)

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