Closed rwest closed 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)
Perhaps this is entirely an issue with the database, so I've opened GreenGroup/RMG-database#7
Consider this rate from the RMG-Java database, Glarborg C2 seed mechanism
This was imported into the RMG-Py database as
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:
Notice that LOW is now 6 orders of magnitude higher than it started. (Unless the chemkin default units is m? ...which it isn't)