snippet.txt

################################################################################
#
#	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