ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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10^6 error in PDep reactions from seed mechanisms? #96

Closed rwest closed 12 years ago

rwest commented 12 years ago

Consider this rate from the RMG-Java database, Glarborg C2 seed mechanism

Unit:
A: mol/cm3/s
E: cal/mol

 CH3OH (+M) = CH3 + OH (+M)                 2.1E18  -0.6148  92540  0.0 0.0 0.0  
   N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/
   LOW  /2.60E49 -8.80 101500/     
   TROE /0.7656 1910 59.51 9374/   

This was imported into the RMG-Py database as

entry(
    index = 366,
    reactant1 = 
"""
CH3OH
1     C     0 {2,S}
2     O     0 {1,S}
""",
    product1 = 
"""
CH3
1     C     1
""",
    product2 = 
"""
OH
1     O     1
""",
    degeneracy = 1,
    kinetics = Troe(
        arrheniusHigh = Arrhenius(A=(2.1e+18,"s^-1"), n=-0.6148, Ea=(92540,"cal/mol"), T0=(1,"K")),
        arrheniusLow = Arrhenius(A=(2.6e+49,"s^-1"), n=-8.8, Ea=(101500,"cal/mol"), T0=1),
        efficiencies = {"C": 2, "C(=O)=O": 2, "CC": 3, "N#N": 1, "O": 6, "[C]=O": 1.5, "[H][H]": 2},
        alpha = 0.7656,
        T3 = (1910,"K"),
        T1 = (59.51,"K"),
        T2 = (9374,"K"),
    ),
    reference = None,
    referenceType = "",
    shortDesc = u"""""",
    longDesc = 
u"""

""",
    history = [
        ("2011-07-26","Richard West <rwest@mit.edu>","action","""Richard West <rwest@mit.edu> imported this entry from the old RMG database."""),
    ],
)

Note that arrheniusHigh and arrheniusLow both have the same units! Shouldn't arrheniusLow be cm3/mol/s ?

When this has been run through RMG-Py and ends up in a chemkin file, it reads:

REACTIONS    KCAL/MOLE   MOLES

! CH3OH(30) <=> CH3(24) + OH(15)
! Reaction index: Chemkin #366; RMG #355
! Library reaction: Glarborg/C2
! Flux pairs: CH3OH(30), CH3(24); CH3OH(30), OH(15)
! Kinetics comments:
CH3OH(30)(+M)=CH3(24)+OH(15)(+M)                    2.100e+18 -0.615    92.540   
CO2(20)/2.00/ N2/1.00/ CO(19)/1.50/ CH4(25)/2.00/ C2H6(35)/3.00/ H2O(4)/6.00/ H2(16)/2.00/ 
    LOW/ 2.600e+55 -8.800    101.500  /
    TROE/ 7.656e-01 1.91e+03  59.5      9.37e+03 /

Notice that LOW is now 6 orders of magnitude higher than it started. (Unless the chemkin default units is m? ...which it isn't)

rwest commented 12 years ago

Perhaps this is entirely an issue with the database, so I've opened GreenGroup/RMG-database#7