diff --git a/input/kinetics/libraries/JetSurF0.2/dictionary.txt b/input/kinetics/libraries/JetSurF2.0/dictionary.txt similarity index 99% rename from input/kinetics/libraries/JetSurF0.2/dictionary.txt rename to input/kinetics/libraries/JetSurF2.0/dictionary.txt index 2df39aaf23..ac70f97e96 100644 --- a/input/kinetics/libraries/JetSurF0.2/dictionary.txt +++ b/input/kinetics/libraries/JetSurF2.0/dictionary.txt @@ -1393,8 +1393,8 @@ multiplicity 2 16 H u0 p0 c0 {5,S} C -multiplicity 5 -1 C u4 p0 c0 +multiplicity 3 +1 C u2 p1 c0 C4H2 1 C u0 p0 c0 {2,S} {3,T} @@ -2253,8 +2253,8 @@ CH3COCH3 10 O u0 p2 c0 {3,D} CH -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} CO @@ -3272,7 +3272,7 @@ C12H24 35 H u0 p0 c0 {12,S} 36 H u0 p0 c0 {12,S} -AR +Ar 1 Ar u0 p4 c0 SXC9H19 diff --git a/input/kinetics/libraries/JetSurF0.2/reactions.py b/input/kinetics/libraries/JetSurF2.0/reactions.py similarity index 99% rename from input/kinetics/libraries/JetSurF0.2/reactions.py rename to input/kinetics/libraries/JetSurF2.0/reactions.py index 95ed2c39ad..d7abea24b4 100644 --- a/input/kinetics/libraries/JetSurF0.2/reactions.py +++ b/input/kinetics/libraries/JetSurF2.0/reactions.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "JetSurF0.2" +name = "JetSurF2.0" shortDesc = u"" longDesc = u""" JetSurF – A Jet Surrogate Fuel Model @@ -12,6 +12,32 @@ A high-temperature chemical kinetic model of n-alkane (up to n-dodecane), cyclohexane, and methyl-, ethyl-, n-propyl and n-butyl-cyclohexane oxidation at high temperatures, JetSurF version 2.0, September 19, 2010 (http://web.stanford.edu/group/haiwanglab/JetSurF/JetSurF2.0/index.html). + + +The following reactions involve excited CH and OH species, which currently cannot be represented in RMG. +In order to compare RMG's predictions with experimental results of excited CH or OH, +it is advised to append the following reactions to the final Chemkin file. +Note that the model generation in RMG could have been somewhat different if these reactions were to integrated as a library. +See https://github.com/ReactionMechanismGenerator/RMG-database/issues/174 for more info. + +CH* => CH 1.90E+06 0.0 0.0 +!DUPLICATE +CH* + M => CH + M 4.00E+10 0.5 0.0 +!DUPLICATE +CH* + O2 => CH + O2 2.40E+12 0.5 0.0 +C2H + O2 => CH* + CO2 4.50E+15 0.0 25000 +H+O+M = OH* +M 3.10E+14 0.0 10000. +OH*+Ar = OH+Ar 2.17E+10 0.5 2060. +OH* +H2O = OH+H2O 5.92E+12 0.5 -861. +OH* +CO2 = OH+CO2 2.75E+12 0.5 -968. +OH* +CO = OH+CO 3.23E+12 0.5 -787. +OH* +H2 = OH+H2 2.95E+12 0.5 -444. +OH* +O2 = OH+O2 2.10E+12 0.5 -482. +OH* +OH = OH+OH 1.50E+12 0.5 0. +OH* +H = OH+H 1.50E+12 0.5 0. +OH* +O = OH+O 1.50E+12 0.5 0. +OH* +CH4 = OH+CH4 3.36E+12 0.5 -635. +OH* = OH 1.40E+6 0.0 0. """ entry( @@ -106,7 +132,7 @@ longDesc = u""" GRI3.0 * 1.78 -HE/0.63/ +He/0.63/ """, ) @@ -171,7 +197,7 @@ longDesc = u""" GRI3.0 * 2.00 -HE/0.38/ +He/0.38/ """, ) @@ -187,7 +213,7 @@ longDesc = u""" 86TSA/HAM * 2.00 -HE/0.7/ +He/0.7/ """, ) @@ -212,7 +238,7 @@ longDesc = u""" GRI3.0 -HE/0.83/ +He/0.83/ """, ) @@ -230,7 +256,7 @@ longDesc = u""" 00 TROE - Based on M=N2 * 1.10 -HE/0.46/ +He/0.46/ """, ) @@ -275,7 +301,7 @@ 88ZEL/EWI * 1.50 Fit 88ZEL/EWI and 92BAU/COB H2O=6xN2 88ZEL/EWI -HE/0.7/ +He/0.7/ Reactions of HO2 """, ) @@ -1147,7 +1173,7 @@ entry( index = 60, - label = "CH2(S) + AR <=> CH2 + AR", + label = "CH2(S) + Ar <=> CH2 + Ar", degeneracy = 1, kinetics = Arrhenius( A = (9e+12, 'cm^3/(mol*s)'), @@ -12742,11 +12768,11 @@ n = 0, Ea = (12400, 'cal/mol'), T0 = (1, 'K'), - comment = '88-HE-MAL', + comment = '88-He-MAL', ), longDesc = u""" -88-HE-MAL +88-He-MAL """, ) @@ -12759,11 +12785,11 @@ n = 0, Ea = (7910, 'cal/mol'), T0 = (1, 'K'), - comment = '88-HE-MAL', + comment = '88-He-MAL', ), longDesc = u""" -88-HE-MAL +88-He-MAL """, ) @@ -12776,11 +12802,11 @@ n = 0, Ea = (5148, 'cal/mol'), T0 = (1, 'K'), - comment = '88-HE-MAL', + comment = '88-He-MAL', ), longDesc = u""" -88-HE-MAL +88-He-MAL """, ) @@ -13298,11 +13324,11 @@ n = 0, Ea = (7352, 'cal/mol'), T0 = (1, 'K'), - comment = '88-HE-MAL', + comment = '88-He-MAL', ), longDesc = u""" -88-HE-MAL +88-He-MAL """, ) @@ -14388,7 +14414,7 @@ n = -1.94, Ea = (75470, 'cal/mol'), T0 = (1, 'K'), - comment = '08/TSAwip !BS\nReactions of C5H10\nC5H10+H(+M) = PXC5H11(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC5H10+H(+M) = SXC5H11(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '08/TSAwip !BS\nReactions of C5H10\nC5H10+H(+M) = PXC5H11(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC5H10+H(+M) = SXC5H11(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -14397,11 +14423,11 @@ C5H10+H(+M) = PXC5H11(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C5H10+H(+M) = SXC5H11(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -14874,7 +14900,7 @@ T1 = (1314, 'K'), T2 = (50000, 'K'), efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, - comment = '=(iC3H7+CH3)\nReactions of S2XC5H11\nC4H81+CH3(+M)= S2XC5H11(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nS2XC5H11+O2 = C5H10+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2)\nReactions of PXC5H11\nC2H4+nC3H7 = PXC5H11 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS', + comment = '=(iC3H7+CH3)\nReactions of S2XC5H11\nC4H81+CH3(+M)= S2XC5H11(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nS2XC5H11+O2 = C5H10+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2)\nReactions of PXC5H11\nC2H4+nC3H7 = PXC5H11 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS', ), longDesc = u""" @@ -14883,7 +14909,7 @@ C4H81+CH3(+M)= S2XC5H11(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !BS LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ S2XC5H11+O2 = C5H10+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) Reactions of PXC5H11 C2H4+nC3H7 = PXC5H11 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS @@ -15717,7 +15743,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '05/TOU-BU !BS\nReactions of C6H12\nC6H12+H(+M) = PXC6H13(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC6H12+H(+M) = SXC6H13(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '05/TOU-BU !BS\nReactions of C6H12\nC6H12+H(+M) = PXC6H13(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC6H12+H(+M) = SXC6H13(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -15726,11 +15752,11 @@ C6H12+H(+M) = PXC6H13(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C6H12+H(+M) = SXC6H13(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -15979,7 +16005,7 @@ T1 = (28, 'K'), T2 = (50000, 'K'), efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, - comment = '=(C3H8+CH3)\nReactions of PXC6H13\nC2H4+pC4H9 = PXC6H13 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nPXC6H13+H(+M) = NC6H14(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) !BS\nLOW / 3.01E+48 -9.32 5833.6 /\nTROE / 0.498 1314.0 1314.0 50000.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nBeta-scission Reactions of hexyl radicals', + comment = '=(C3H8+CH3)\nReactions of PXC6H13\nC2H4+pC4H9 = PXC6H13 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nPXC6H13+H(+M) = NC6H14(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) !BS\nLOW / 3.01E+48 -9.32 5833.6 /\nTROE / 0.498 1314.0 1314.0 50000.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nBeta-scission Reactions of hexyl radicals', ), longDesc = u""" @@ -15989,7 +16015,7 @@ PXC6H13+H(+M) = NC6H14(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) !BS LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ Beta-scission Reactions of hexyl radicals """, ) @@ -16381,7 +16407,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC6H13\nC2H5+C4H81 = S2XC6H13 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!B\nC5H10+CH3(+M)= S2XC6H13(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !B\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC6H13\nC2H5+C4H81 = S2XC6H13 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!B\nC5H10+CH3(+M)= S2XC6H13(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !B\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -16391,7 +16417,7 @@ C5H10+CH3(+M)= S2XC6H13(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !B LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -16862,7 +16888,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '=(C2H4+C2H5)*2\nReactions of C7H14\nC7H14+H(+M) = PXC7H15(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC7H14+H(+M) = SXC7H15(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(C2H4+C2H5)*2\nReactions of C7H14\nC7H14+H(+M) = PXC7H15(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC7H14+H(+M) = SXC7H15(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -16871,11 +16897,11 @@ C7H14+H(+M) = PXC7H15(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C7H14+H(+M) = SXC7H15(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -17356,7 +17382,7 @@ n = -3.94, Ea = (15916, 'cal/mol'), T0 = (1, 'K'), - comment = '=(nC3H7+CH3)\nReactions of SXC7H15\npC4H9+C3H6 = SXC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !B\nSXC7H15+H(+M) = NC7H16(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) !B\nLOW / 1.70E+58 -12.08 11263.7 /\nTROE / 0.649 1213.1 1213.1 13369.7 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nSXC7H15+H = PXC5H11+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H)', + comment = '=(nC3H7+CH3)\nReactions of SXC7H15\npC4H9+C3H6 = SXC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !B\nSXC7H15+H(+M) = NC7H16(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) !B\nLOW / 1.70E+58 -12.08 11263.7 /\nTROE / 0.649 1213.1 1213.1 13369.7 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nSXC7H15+H = PXC5H11+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H)', ), longDesc = u""" @@ -17366,7 +17392,7 @@ SXC7H15+H(+M) = NC7H16(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) !B LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ SXC7H15+H = PXC5H11+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H) """, ) @@ -17500,7 +17526,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC7H15\nnC3H7+C4H81 = S2XC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !B\nC6H12+CH3(+M)= S2XC7H15(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !B\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC7H15\nnC3H7+C4H81 = S2XC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !B\nC6H12+CH3(+M)= S2XC7H15(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !B\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -17510,7 +17536,7 @@ C6H12+CH3(+M)= S2XC7H15(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !B LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -18102,7 +18128,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '=(C2H4+C2H5)*2\nReactions of C8H16\nC8H16+H(+M) = PXC8H17(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC8H16+H(+M) = SXC8H17(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(C2H4+C2H5)*2\nReactions of C8H16\nC8H16+H(+M) = PXC8H17(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC8H16+H(+M) = SXC8H17(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -18111,11 +18137,11 @@ C8H16+H(+M) = PXC8H17(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C8H16+H(+M) = SXC8H17(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -18786,7 +18812,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC8H17\npC4H9+C4H81 = S2XC8H17 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2\nC7H14+CH3(+M)= S2XC8H17(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC8H17\npC4H9+C4H81 = S2XC8H17 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2\nC7H14+CH3(+M)= S2XC8H17(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -18796,7 +18822,7 @@ C7H14+CH3(+M)= S2XC8H17(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -19406,7 +19432,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '=(C2H4+C2H5)*2\nReactions of C9H18\nC9H18+H(+M) = PXC9H19(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC9H18+H(+M) = SXC9H19(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(C2H4+C2H5)*2\nReactions of C9H18\nC9H18+H(+M) = PXC9H19(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC9H18+H(+M) = SXC9H19(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -19415,11 +19441,11 @@ C9H18+H(+M) = PXC9H19(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C9H18+H(+M) = SXC9H19(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -20115,7 +20141,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC9H19\nPXC5H11+C4H81 = S2XC9H19 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nC8H16+CH3(+M)= S2XC9H19(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC9H19\nPXC5H11+C4H81 = S2XC9H19 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nC8H16+CH3(+M)= S2XC9H19(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -20125,7 +20151,7 @@ C8H16+CH3(+M)= S2XC9H19(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -20856,7 +20882,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '=(C2H4+C2H5)*2\nReactions of C10H20\nC10H20+H(+M) = PXC10H21(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC10H20+H(+M) = SXC10H21(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(C2H4+C2H5)*2\nReactions of C10H20\nC10H20+H(+M) = PXC10H21(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC10H20+H(+M) = SXC10H21(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -20865,11 +20891,11 @@ C10H20+H(+M) = PXC10H21(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C10H20+H(+M) = SXC10H21(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -21590,7 +21616,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC10H21\nPXC6H13+C4H81 = S2XC10H21 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nC9H18+CH3(+M)= S2XC10H21(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC10H21\nPXC6H13+C4H81 = S2XC10H21 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nC9H18+CH3(+M)= S2XC10H21(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -21600,7 +21626,7 @@ C9H18+CH3(+M)= S2XC10H21(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -22349,7 +22375,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '=(C2H4+C2H5)*2\nReactions of C11H22\nC11H22+H(+M) = PXC11H23(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC11H22+H(+M) = SXC11H23(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(C2H4+C2H5)*2\nReactions of C11H22\nC11H22+H(+M) = PXC11H23(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC11H22+H(+M) = SXC11H23(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -22358,11 +22384,11 @@ C11H22+H(+M) = PXC11H23(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C11H22+H(+M) = SXC11H23(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -23108,7 +23134,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC11H23\nPXC7H15+C4H81 = S2XC11H23 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nC10H20+CH3(+M)= S2XC11H23(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC11H23\nPXC7H15+C4H81 = S2XC11H23 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS\nC10H20+CH3(+M)= S2XC11H23(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -23118,7 +23144,7 @@ C10H20+CH3(+M)= S2XC11H23(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3)!BS LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -23988,7 +24014,7 @@ n = -2.03, Ea = (74958, 'cal/mol'), T0 = (1, 'K'), - comment = '=(C2H4+C2H5)*2\nReactions of C12H24\nC12H24+H(+M) = PXC12H25(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/\nC12H24+H(+M) = SXC12H25(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(C2H4+C2H5)*2\nReactions of C12H24\nC12H24+H(+M) = PXC12H25(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS\nLOW / 6.26E+38 -6.66 7000.0 /\nTROE / 1.000 1000.0 1310.0 48097.0 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/\nC12H24+H(+M) = SXC12H25(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS\nLOW / 8.70E+42 -7.50 4721.8 /\nTROE / 1.000 1000.0 645.4 6844.3 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -23997,11 +24023,11 @@ C12H24+H(+M) = PXC12H25(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !BS LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ C12H24+H(+M) = SXC12H25(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !BS LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) @@ -24610,7 +24636,7 @@ n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K'), - comment = '=(iC3H7+CH3)\nReactions of S2XC12H25\nC4H81+PXC8H17 = S2XC12H25 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !BS\nC11H22+CH3(+M) = S2XC12H25(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/', + comment = '=(iC3H7+CH3)\nReactions of S2XC12H25\nC4H81+PXC8H17 = S2XC12H25 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !BS\nC11H22+CH3(+M) = S2XC12H25(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !BS\nLOW / 2.31E+28 -4.27 1831.0 /\nTROE / 0.565 60000.0 534.2 3007.2 /\nH2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/', ), longDesc = u""" @@ -24620,7 +24646,7 @@ C11H22+CH3(+M) = S2XC12H25(+M) 1.70E+11 0.00 7403.6 ! =(C3H6+CH3) !BS LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / -H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ Ar/0.7/ """, ) diff --git a/input/thermo/libraries/JetSurF0.2.py b/input/thermo/libraries/JetSurF2.0.py similarity index 99% rename from input/thermo/libraries/JetSurF0.2.py rename to input/thermo/libraries/JetSurF2.0.py index c671989d96..9acbc1b695 100644 --- a/input/thermo/libraries/JetSurF0.2.py +++ b/input/thermo/libraries/JetSurF2.0.py @@ -1,10 +1,10 @@ #!/usr/bin/env python # encoding: utf-8 -name = "JetSurF0.2" +name = "JetSurF2.0" shortDesc = u"" longDesc = u""" -JetSurF – A Jet Surrogate Fuel Model +JetSurF - A Jet Surrogate Fuel Model JetSurF is a detailed chemical reaction model for the combustion of jet-fuel surrogate. H. Wang, E. Dames, B. Sirjean, D. A. Sheen, R. Tango, A. Violi, J. Y. W. Lai, F. N. Egolfopoulos, @@ -16,7 +16,7 @@ entry( index = 1, - label = "AR", + label = "Ar", molecule = """ 1 Ar u0 p4 c0 @@ -61,7 +61,7 @@ entry( index = 3, - label = "HE", + label = "He", molecule = """ 1 He u0 p1 c0 @@ -277,8 +277,8 @@ label = "C", molecule = """ -multiplicity 5 -1 C u4 p0 c0 +multiplicity 3 +1 C u2 p1 c0 """, thermo = NASA( polynomials = [ @@ -300,8 +300,8 @@ label = "CH", molecule = """ -multiplicity 4 -1 C u3 p0 c0 {2,S} +multiplicity 2 +1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} """, thermo = NASA(