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March 17, 2010 12:19
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################################################################################ | |
# | |
# FAME input file | |
# | |
################################################################################ | |
# All syntax in this file is case-insensitive | |
# The method to use to extract the phenomenological rate coefficients k(T, P) | |
# Options: ModifiedStrongCollision, ReservoirState | |
ModifiedStrongCollision | |
# The temperatures at which to estimate k(T, P) | |
# First item is the number of temperatures | |
# Second item is the units; options are K, C, F, or R | |
# Remaining items are the temperature values in the specified units | |
7 K | |
900.0 | |
911.0967103529881 | |
942.857142857143 | |
990.0 | |
1042.1052631578948 | |
1083.865506271697 | |
1100.0 | |
# The pressures at which to estimate k(T, P) | |
# First item is the number of pressures | |
# Second item is the units; options are bar, atm, Pa, or torr | |
# Remaining items are the temperature values in the specified units | |
4 Pa | |
100000.0 | |
251486.68593658714 | |
1590541.4575341016 | |
3999999.999999999 | |
# The interpolation model to use to fit k(T, P) | |
# Option 1: No interpolation | |
# Example: None | |
# Option 2: Chebyshev polynomials | |
# Option must be accompanied by two numbers, indicating the number of | |
# terms in the Chebyshev polynomials for temperature and pressure, | |
# respectively | |
# Example: Chebyshev 4 4 | |
# Option 3: Pressure-dependent Arrhenius | |
# Example: PDepArrhenius | |
Chebyshev 4 3 | |
# A method for determining the number of energy grains to use | |
# Option 1: Specifying the number to use directly | |
# Example: NumGrains 201 | |
# Option 2: Specifying the grain size in J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
# Example: GrainSize J/mol 4.184 | |
NumGrains 201 | |
# Collisional transfer probability model | |
# Option 1: Single exponential down | |
# Option must also be accompanied by unit and value of the parameter | |
# Allowed units are J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
# Example: SingleExpDown kJ/mol 7.14 | |
SingleExpDown J/mol 5514.552177052681 | |
# Bath gas parameters | |
# Molecular weight; allowed units are g/mol or u | |
# Lennard-Jones sigma parameter; allowed units are m or A | |
# Lennard-Jones epsilon parameter; allowed units are J or K | |
u 28.01 | |
m 3.681E-10 | |
J 1.263615E-21 | |
# The number of species in the network (minimum of 2) | |
5 | |
# Species identifier (128 characters or less, no spaces) | |
C3H3O2J(225) | |
# Ground-state energy; allowed units are J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
J/mol -90001.39948002678 | |
# Thermodynamics data: | |
# Standard enthalpy of formation; allowed units are J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
# Standard entropy of formation; allowed units are permutations of energy (J, kJ, cal, or kcal) and temperature (K, C, F, or R) | |
# Heat capacity at 300, 400, 500, 600, 800, 1000, and 1500 K | |
J/mol -90001.39948002678 | |
J/mol*K 311.21594152083543 | |
7 J/mol*K | |
83.30344000000001 | |
96.27384 | |
107.1104 | |
116.39888 | |
132.2144 | |
142.54888 | |
152.54864 | |
# Species gas parameters | |
# Molecular weight; allowed units are g/mol or u | |
# Lennard-Jones sigma parameter; allowed units are m or A | |
# Lennard-Jones epsilon parameter; allowed units are J or K | |
u 71.0 | |
m 5.784E-10 | |
J 4.709448315000001E-21 | |
# Harmonic oscillators; allowed units are Hz and cm^-1 | |
17 cm^-1 | |
2950.0 | |
3100.0 | |
1380.0 | |
975.0 | |
1025.0 | |
2782.5 | |
750.0 | |
1395.0 | |
475.0 | |
1775.0 | |
4000.0 | |
180.0 | |
180.0 | |
896.5838416566187 | |
896.5838416566187 | |
896.5838416566187 | |
896.5838416566187 | |
# Rigid rotors; allowed units are Hz and cm^-1 | |
0 cm^-1 | |
# Hindered rotor frequencies and barriers | |
1 cm^-1 | |
40.0 | |
1 cm^-1 | |
1307.1495105898937 | |
# Symmetry number | |
1 | |
# Species identifier (128 characters or less, no spaces) | |
CH2CO(9) | |
# Ground-state energy; allowed units are J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
J/mol -47705.4513761153 | |
# Thermodynamics data: | |
# Standard enthalpy of formation; allowed units are J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
# Standard entropy of formation; allowed units are permutations of energy (J, kJ, cal, or kcal) and temperature (K, C, F, or R) | |
# Heat capacity at 300, 400, 500, 600, 800, 1000, and 1500 K | |
J/mol -47705.4513761153 | |
J/mol*K 241.78442109635873 | |
7 J/mol*K | |
51.8928968 | |
59.4144736 | |
65.5829448 | |
70.6840776 | |
78.6232176 | |
84.71051920000001 | |
94.35505760000001 | |
# Species gas parameters | |
# Molecular weight; allowed units are g/mol or u | |
# Lennard-Jones sigma parameter; allowed units are m or A | |
# Lennard-Jones epsilon parameter; allowed units are J or K | |
u 42.0 | |
m 5.118E-10 | |
J 3.273556715E-21 | |
# Harmonic oscillators; allowed units are Hz and cm^-1 | |
9 cm^-1 | |
2950.0 | |
3100.0 | |
1380.0 | |
975.0 | |
1025.0 | |
2120.0 | |
512.5 | |
787.5 | |
336.79199879399454 | |
# Rigid rotors; allowed units are Hz and cm^-1 | |
0 cm^-1 | |
# Hindered rotor frequencies and barriers | |
0 cm^-1 | |
0 cm^-1 | |
# Symmetry number | |
2 | |
# Species identifier (128 characters or less, no spaces) | |
HCO(28) | |
# Ground-state energy; allowed units are J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
J/mol 41980.756490388245 | |
# Thermodynamics data: | |
# Standard enthalpy of formation; allowed units are J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
# Standard entropy of formation; allowed units are permutations of energy (J, kJ, cal, or kcal) and temperature (K, C, F, or R) | |
# Heat capacity at 300, 400, 500, 600, 800, 1000, and 1500 K | |
J/mol 41980.756490388245 | |
J/mol*K 224.25493856251728 | |
7 J/mol*K | |
34.6167424 | |
36.474856800000005 | |
38.6672728 | |
40.91952 | |
44.9369968 | |
48.057005600000004 | |
52.6740496 | |
# Species gas parameters | |
# Molecular weight; allowed units are g/mol or u | |
# Lennard-Jones sigma parameter; allowed units are m or A | |
# Lennard-Jones epsilon parameter; allowed units are J or K | |
u 29.0 | |
m 4.4429999999999995E-10 | |
J 1.528396155E-21 | |
# Harmonic oscillators; allowed units are Hz and cm^-1 | |
3 cm^-1 | |
3120.0 | |
650.0 | |
792.5 | |
# Rigid rotors; allowed units are Hz and cm^-1 | |
0 cm^-1 | |
# Hindered rotor frequencies and barriers | |
0 cm^-1 | |
0 cm^-1 | |
# Symmetry number | |
1 | |
# Species identifier (128 characters or less, no spaces) | |
CO(29) | |
# Ground-state energy; allowed units are J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
J/mol -110515.73524611961 | |
# Thermodynamics data: | |
# Standard enthalpy of formation; allowed units are J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
# Standard entropy of formation; allowed units are permutations of energy (J, kJ, cal, or kcal) and temperature (K, C, F, or R) | |
# Heat capacity at 300, 400, 500, 600, 800, 1000, and 1500 K | |
J/mol -110515.73524611961 | |
J/mol*K 197.58485228564584 | |
7 J/mol*K | |
29.1398864 | |
29.371679999999998 | |
29.807234400000002 | |
30.411404000000005 | |
31.890448 | |
33.159455200000004 | |
35.2075232 | |
# Species gas parameters | |
# Molecular weight; allowed units are g/mol or u | |
# Lennard-Jones sigma parameter; allowed units are m or A | |
# Lennard-Jones epsilon parameter; allowed units are J or K | |
u 28.0 | |
m 4.4429999999999995E-10 | |
J 1.528396155E-21 | |
# Harmonic oscillators; allowed units are Hz and cm^-1 | |
1 cm^-1 | |
2086.0294842733374 | |
# Rigid rotors; allowed units are Hz and cm^-1 | |
0 cm^-1 | |
# Hindered rotor frequencies and barriers | |
0 cm^-1 | |
0 cm^-1 | |
# Symmetry number | |
1 | |
# Species identifier (128 characters or less, no spaces) | |
CH2CHO(12) | |
# Ground-state energy; allowed units are J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
J/mol 25080.69122446147 | |
# Thermodynamics data: | |
# Standard enthalpy of formation; allowed units are J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
# Standard entropy of formation; allowed units are permutations of energy (J, kJ, cal, or kcal) and temperature (K, C, F, or R) | |
# Heat capacity at 300, 400, 500, 600, 800, 1000, and 1500 K | |
J/mol 25080.69122446147 | |
J/mol*K 267.70177160282276 | |
7 J/mol*K | |
55.1275472 | |
63.371282400000005 | |
70.9639872 | |
77.8052456 | |
89.1229656 | |
97.6679488 | |
110.2555128 | |
# Species gas parameters | |
# Molecular weight; allowed units are g/mol or u | |
# Lennard-Jones sigma parameter; allowed units are m or A | |
# Lennard-Jones epsilon parameter; allowed units are J or K | |
u 43.0 | |
m 5.118E-10 | |
J 3.273556715E-21 | |
# Harmonic oscillators; allowed units are Hz and cm^-1 | |
12 cm^-1 | |
2950.0 | |
3100.0 | |
1380.0 | |
975.0 | |
1025.0 | |
3010.0 | |
987.5 | |
1337.5 | |
450.0 | |
1655.0 | |
180.0 | |
2590.697924878605 | |
# Rigid rotors; allowed units are Hz and cm^-1 | |
0 cm^-1 | |
# Hindered rotor frequencies and barriers | |
0 cm^-1 | |
0 cm^-1 | |
# Symmetry number | |
1 | |
# The number of isomers in the network (minimum of 2) | |
3 | |
# The number and identifiers of each species in the isomer | |
1 C3H3O2J(225) | |
# The number and identifiers of each species in the isomer | |
2 CH2CO(9) HCO(28) | |
# The number and identifiers of each species in the isomer | |
2 CO(29) CH2CHO(12) | |
# The number of reactions in the network (minimum of 2) | |
2 | |
# The reaction equation, in the form A + B --> C + D | |
C3H3O2J(225) --> CH2CO(9) + HCO(28) | |
# Indices of the reactant and product isomers, starting with 1 | |
1 2 | |
# Ground-state energy; allowed units are J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
J/mol 21722.582415391877 | |
# High-pressure-limit kinetics model k(T): | |
# Option 1: Arrhenius | |
# Arrhenius preexponential factor; allowed units are combinations of volume {m^3, L, or cm^3} and time {s^-1} | |
# Arrhenius activation energy; allowed units are J/mol, kJ/mol, cal/mol, or kcal/mol | |
# Arrhenius temperature exponent | |
Arrhenius | |
s^-1 5.204327047108352E15 | |
J/mol 111723.98189541866 | |
0.0 | |
# The reaction equation, in the form A + B --> C + D | |
C3H3O2J(225) --> CO(29) + CH2CHO(12) | |
# Indices of the reactant and product isomers, starting with 1 | |
1 3 | |
# Ground-state energy; allowed units are J/mol, kJ/mol, cal/mol, kcal/mol, or cm^-1 | |
J/mol 260895.57665235872 | |
# High-pressure-limit kinetics model k(T): | |
# Option 1: Arrhenius | |
# Arrhenius preexponential factor; allowed units are combinations of volume {m^3, L, or cm^3} and time {s^-1} | |
# Arrhenius activation energy; allowed units are J/mol, kJ/mol, cal/mol, or kcal/mol | |
# Arrhenius temperature exponent | |
Arrhenius | |
s^-1 2.9934178226863705E15 | |
J/mol 350896.9761323855 | |
0.0 | |
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