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The reactions involving [CH]* were removed, since the CH(Q) representation was wrong,
and currently we cannot represent `[CH]*` uniquely in RMG. These reactions were added at the top of the library as a comment. An explanatory comment was added for users who would like to have `[CH]*` and [OH]* in their models The `CH(D)` name was also replaced to simply `CH`, not to cause a false impression that the excited state is other than a doublet as well. See issue #174
1 parent 27de599 commit 1620c31

2 files changed

Lines changed: 47 additions & 119 deletions

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‎input/kinetics/libraries/FFCM1(-)/dictionary.txt‎

Lines changed: 1 addition & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -60,16 +60,11 @@ C(T)
6060
multiplicity 3
6161
1 C u2 p1 c0
6262

63-
CH(D)
63+
CH
6464
multiplicity 2
6565
1 C u1 p1 c0 {2,S}
6666
2 H u0 p0 c0 {1,S}
6767

68-
CH(Q)
69-
multiplicity 4
70-
1 C u3 p0 c0 {2,S}
71-
2 H u0 p0 c0 {1,S}
72-
7368
CH2(T)
7469
multiplicity 3
7570
1 C u2 p0 c0 {2,S} {3,S}

‎input/kinetics/libraries/FFCM1(-)/reactions.py‎

Lines changed: 46 additions & 113 deletions
Original file line numberDiff line numberDiff line change
@@ -14,11 +14,28 @@
1414
G. P. Smith, Y. Tao, and H. Wang, Foundational Fuel Chemistry Model Version 1.0 (FFCM-1),
1515
http://nanoenergy.stanford.edu/ffcm1, 2016.
1616
17-
Reactions that were not included:
18-
CH(D)+O2<=>CO+OH* 1.800E+11 0.000 0.00
19-
H+O+M<=>OH*+M 5.450E+12 0.000 0.00
20-
2OH+H<=>OH*+H2O 1.450E+15 0.000 0.00
21-
OH*<=>OH 1.450E+06 0.000 0.00
17+
The following reactions involve excited CH and OH species, which currently cannot be represented in RMG.
18+
In order to compare RMG's predictions with experimental results of excited CH or OH,
19+
it is advised to append the following reactions to the final Chemkin file.
20+
Note that the model generation in RMG could have been somewhat different if these reactions were to integrated as a library.
21+
See https://github.com/ReactionMechanismGenerator/RMG-database/issues/174 for more info.
22+
23+
CH+O2<=>CO+OH* 1.800E+11 0.000 0.00
24+
C2H+O<=>CO+CH* 2.500E+12 0.000 0.00
25+
C2H+O2<=>CO2+CH* 3.200E+11 0.000 1600.00
26+
H+O+M=>OH*+M 5.450E+12 0.000 0.00
27+
2OH+H=>OH*+H2O 1.450E+15 0.000 0.00
28+
CH*=>CH 1.850E+06 0.000 0.00
29+
CH*+N2<=>CH+N2 3.030E+02 3.400 -381.00
30+
CH*+O2<=>CH+O2 2.400E+06 2.140 -1720.00
31+
CH*+H2O<=>CH+H2O 5.300E+13 0.000 0.00
32+
CH*+H2<=>CH+H2 1.470E+14 0.000 1361.00
33+
CH*+CO2<=>CH+CO2 2.410E-01 4.300 -1694.00
34+
CH*+CO<=>CH+CO 2.440E+12 0.500 0.00
35+
CH*+CH4<=>CH+CH4 1.730E+13 0.000 167.00
36+
CH*+Ar<=>CH+Ar 1.250E+10 0.500 0.00
37+
CH*+He<=>CH+He 1.950E+09 0.500 0.00
38+
OH*=>OH 1.450E+06 0.000 0.00
2239
OH*+N2<=>OH+N2 1.080E+11 0.500 -1238.00
2340
OH*+O2<=>OH+O2 2.100E+12 0.500 -482.00
2441
OH*+H2O<=>OH+H2O 5.920E+12 0.500 -861.00
@@ -476,28 +493,28 @@
476493

477494
entry(
478495
index = 38,
479-
label = "CH(D) + H <=> C(T) + H2",
496+
label = "CH + H <=> C(T) + H2",
480497
degeneracy = 1,
481498
kinetics = Arrhenius(A=(1.089e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
482499
)
483500

484501
entry(
485502
index = 39,
486-
label = "CH(D) + O <=> H + CO",
503+
label = "CH + O <=> H + CO",
487504
degeneracy = 1,
488505
kinetics = Arrhenius(A=(5.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
489506
)
490507

491508
entry(
492509
index = 40,
493-
label = "CH(D) + OH <=> H + HCO",
510+
label = "CH + OH <=> H + HCO",
494511
degeneracy = 1,
495512
kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
496513
)
497514

498515
entry(
499516
index = 41,
500-
label = "CH(D) + H2 <=> H + CH2(T)",
517+
label = "CH + H2 <=> H + CH2(T)",
501518
degeneracy = 1,
502519
kinetics = Arrhenius(
503520
A = (1.612e+14, 'cm^3/(mol*s)'),
@@ -509,7 +526,7 @@
509526

510527
entry(
511528
index = 42,
512-
label = "CH(D) + H2 <=> CH3",
529+
label = "CH + H2 <=> CH3",
513530
degeneracy = 1,
514531
kinetics = Troe(
515532
arrheniusHigh = Arrhenius(A=(5.13e+13, 'cm^3/(mol*s)'), n=0.15, Ea=(0, 'cal/mol'), T0=(1, 'K')),
@@ -529,14 +546,14 @@
529546

530547
entry(
531548
index = 43,
532-
label = "CH(D) + H2O <=> H + CH2O",
549+
label = "CH + H2O <=> H + CH2O",
533550
degeneracy = 1,
534551
kinetics = Arrhenius(A=(3.43e+12, 'cm^3/(mol*s)'), n=0, Ea=(-884, 'cal/mol'), T0=(1, 'K')),
535552
)
536553

537554
entry(
538555
index = 44,
539-
label = "CH(D) + O2 <=> O + HCO",
556+
label = "CH + O2 <=> O + HCO",
540557
degeneracy = 1,
541558
kinetics = Arrhenius(
542559
A = (1.84e+08, 'cm^3/(mol*s)'),
@@ -548,7 +565,7 @@
548565

549566
entry(
550567
index = 45,
551-
label = "CH(D) + O2 <=> CO2 + H",
568+
label = "CH + O2 <=> CO2 + H",
552569
degeneracy = 1,
553570
kinetics = Arrhenius(
554571
A = (2.781e+08, 'cm^3/(mol*s)'),
@@ -560,7 +577,7 @@
560577

561578
entry(
562579
index = 46,
563-
label = "CH(D) + O2 <=> CO + OH",
580+
label = "CH + O2 <=> CO + OH",
564581
degeneracy = 1,
565582
kinetics = Arrhenius(
566583
A = (1.84e+08, 'cm^3/(mol*s)'),
@@ -572,7 +589,7 @@
572589

573590
entry(
574591
index = 47,
575-
label = "CH(D) + O2 <=> O + H + CO",
592+
label = "CH + O2 <=> O + H + CO",
576593
degeneracy = 1,
577594
kinetics = Arrhenius(
578595
A = (2.789e+08, 'cm^3/(mol*s)'),
@@ -584,7 +601,7 @@
584601

585602
entry(
586603
index = 48,
587-
label = "CH(D) + CO <=> HCCO",
604+
label = "CH + CO <=> HCCO",
588605
degeneracy = 1,
589606
kinetics = Troe(
590607
arrheniusHigh = Arrhenius(A=(1.02e+15, 'cm^3/(mol*s)'), n=-0.4, Ea=(0, 'cal/mol'), T0=(1, 'K')),
@@ -604,7 +621,7 @@
604621

605622
entry(
606623
index = 49,
607-
label = "CH(D) + CO2 <=> HCO + CO",
624+
label = "CH + CO2 <=> HCO + CO",
608625
degeneracy = 1,
609626
kinetics = Arrhenius(
610627
A = (6.38e+07, 'cm^3/(mol*s)'),
@@ -655,7 +672,7 @@
655672

656673
entry(
657674
index = 53,
658-
label = "CH2(T) + OH <=> CH(D) + H2O",
675+
label = "CH2(T) + OH <=> CH + H2O",
659676
degeneracy = 1,
660677
kinetics = Arrhenius(
661678
A = (863000, 'cm^3/(mol*s)'),
@@ -743,7 +760,7 @@
743760

744761
entry(
745762
index = 62,
746-
label = "CH2(T) + CH(D) <=> H + C2H2",
763+
label = "CH2(T) + CH <=> H + C2H2",
747764
degeneracy = 1,
748765
kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
749766
)
@@ -785,7 +802,7 @@
785802

786803
entry(
787804
index = 68,
788-
label = "CH2(S) + H <=> CH(D) + H2",
805+
label = "CH2(S) + H <=> CH + H2",
789806
degeneracy = 1,
790807
kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
791808
)
@@ -997,7 +1014,7 @@
9971014

9981015
entry(
9991016
index = 87,
1000-
label = "CH2O + CH(D) <=> H + CH2CO",
1017+
label = "CH2O + CH <=> H + CH2CO",
10011018
degeneracy = 1,
10021019
kinetics = Arrhenius(A=(9.64e+13, 'cm^3/(mol*s)'), n=0, Ea=(-517, 'cal/mol'), T0=(1, 'K')),
10031020
)
@@ -1172,7 +1189,7 @@
11721189

11731190
entry(
11741191
index = 104,
1175-
label = "CH3 + CH(D) <=> H + C2H3",
1192+
label = "CH3 + CH <=> H + C2H3",
11761193
degeneracy = 1,
11771194
kinetics = Arrhenius(A=(3.062e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
11781195
)
@@ -1504,7 +1521,7 @@
15041521

15051522
entry(
15061523
index = 135,
1507-
label = "CH4 + CH(D) <=> H + C2H4",
1524+
label = "CH4 + CH <=> H + C2H4",
15081525
degeneracy = 1,
15091526
kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(-397, 'cal/mol'), T0=(1, 'K')),
15101527
)
@@ -1635,7 +1652,7 @@
16351652

16361653
entry(
16371654
index = 148,
1638-
label = "CH3OH + CH(D) <=> CH3 + CH2O",
1655+
label = "CH3OH + CH <=> CH3 + CH2O",
16391656
degeneracy = 1,
16401657
kinetics = Arrhenius(
16411658
A = (9.04e+18, 'cm^3/(mol*s)'),
@@ -1737,7 +1754,7 @@
17371754

17381755
entry(
17391756
index = 160,
1740-
label = "C2H + O <=> CH(D) + CO",
1757+
label = "C2H + O <=> CH + CO",
17411758
degeneracy = 1,
17421759
kinetics = Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
17431760
)
@@ -1794,7 +1811,7 @@
17941811

17951812
entry(
17961813
index = 166,
1797-
label = "HCCO + O <=> CH(D) + CO2",
1814+
label = "HCCO + O <=> CH + CO2",
17981815
degeneracy = 1,
17991816
kinetics = Arrhenius(A=(2.95e+13, 'cm^3/(mol*s)'), n=0, Ea=(1113, 'cal/mol'), T0=(1, 'K')),
18001817
)
@@ -1808,7 +1825,7 @@
18081825

18091826
entry(
18101827
index = 168,
1811-
label = "HCCO + CH(D) <=> CO + C2H2",
1828+
label = "HCCO + CH <=> CO + C2H2",
18121829
degeneracy = 1,
18131830
kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
18141831
)
@@ -2054,7 +2071,7 @@
20542071

20552072
entry(
20562073
index = 191,
2057-
label = "CH2CO + CH(D) <=> C2H3 + CO",
2074+
label = "CH2CO + CH <=> C2H3 + CO",
20582075
degeneracy = 1,
20592076
kinetics = Arrhenius(A=(1.45e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
20602077
)
@@ -2720,7 +2737,7 @@
27202737

27212738
entry(
27222739
index = 255,
2723-
label = "C2H6 + CH(D) <=> CH3 + C2H4",
2740+
label = "C2H6 + CH <=> CH3 + C2H4",
27242741
degeneracy = 1,
27252742
kinetics = Arrhenius(
27262743
A = (1.077e+14, 'cm^3/(mol*s)'),
@@ -2768,87 +2785,3 @@
27682785
),
27692786
)
27702787

2771-
entry(
2772-
index = 260,
2773-
label = "C2H + O <=> CO + CH(Q)",
2774-
degeneracy = 1,
2775-
kinetics = Arrhenius(A=(2.50E+12, 'cm^3/(mol*s)'), n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K')),
2776-
)
2777-
2778-
entry(
2779-
index = 261,
2780-
label = "C2H + O2 <=> CO2 + CH(Q)",
2781-
degeneracy = 1,
2782-
kinetics = Arrhenius(A=(3.20E+11, 'cm^3/(mol*s)'), n = 0, Ea = (1600, 'cal/mol'), T0 = (1, 'K')),
2783-
)
2784-
2785-
entry(
2786-
index = 262,
2787-
label = "CH(Q) <=> CH(D)",
2788-
degeneracy = 1,
2789-
kinetics = Arrhenius(A=(1.85E+06, 'cm^3/(mol*s)'), n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K')),
2790-
)
2791-
2792-
entry(
2793-
index = 263,
2794-
label = "CH(Q) + N2 <=> CH(D) + N2",
2795-
degeneracy = 1,
2796-
kinetics = Arrhenius(A=(3.03E+02, 'cm^3/(mol*s)'), n = 3.40, Ea = (-381, 'cal/mol'), T0 = (1, 'K')),
2797-
)
2798-
2799-
entry(
2800-
index = 264,
2801-
label = "CH(Q) + O2 <=> CH(D) + O2",
2802-
degeneracy = 1,
2803-
kinetics = Arrhenius(A=(2.40E+06, 'cm^3/(mol*s)'), n = 2.14, Ea = (-1720, 'cal/mol'), T0 = (1, 'K')),
2804-
)
2805-
2806-
entry(
2807-
index = 265,
2808-
label = "CH(Q) + H2O <=> CH(D) + H2O",
2809-
degeneracy = 1,
2810-
kinetics = Arrhenius(A=(5.30E+13, 'cm^3/(mol*s)'), n = 0, Ea = (0, 'cal/mol'), T0 = (1, 'K')),
2811-
)
2812-
2813-
entry(
2814-
index = 266,
2815-
label = "CH(Q) + H2 <=> CH(D) + H2",
2816-
degeneracy = 1,
2817-
kinetics = Arrhenius(A=(1.47E+14, 'cm^3/(mol*s)'), n = 0, Ea = (1361, 'cal/mol'), T0 = (1, 'K')),
2818-
)
2819-
2820-
entry(
2821-
index = 267,
2822-
label = "CH(Q) + CO2 <=> CH(D) + CO2",
2823-
degeneracy = 1,
2824-
kinetics = Arrhenius(A=(2.41E-01, 'cm^3/(mol*s)'), n = 4.30, Ea = (-1694, 'cal/mol'), T0 = (1, 'K')),
2825-
)
2826-
2827-
entry(
2828-
index = 268,
2829-
label = "CH(Q) + CO <=> CH(D) + CO",
2830-
degeneracy = 1,
2831-
kinetics = Arrhenius(A=(2.44E+12, 'cm^3/(mol*s)'), n = 0.50, Ea = (0, 'cal/mol'), T0 = (1, 'K')),
2832-
)
2833-
2834-
entry(
2835-
index = 269,
2836-
label = "CH(Q) + CH4 <=> CH(D) + CH4",
2837-
degeneracy = 1,
2838-
kinetics = Arrhenius(A=(1.73E+13, 'cm^3/(mol*s)'), n = 0, Ea = (167, 'cal/mol'), T0 = (1, 'K')),
2839-
)
2840-
2841-
entry(
2842-
index = 270,
2843-
label = "CH(Q) + Ar <=> CH(D) + Ar",
2844-
degeneracy = 1,
2845-
kinetics = Arrhenius(A=(1.25E+10, 'cm^3/(mol*s)'), n = 0.50, Ea = (0, 'cal/mol'), T0 = (1, 'K')),
2846-
)
2847-
2848-
entry(
2849-
index = 271,
2850-
label = "CH(Q) + He <=> CH(D) + He",
2851-
degeneracy = 1,
2852-
kinetics = Arrhenius(A=(1.95E+09, 'cm^3/(mol*s)'), n = 0.50, Ea = (0, 'cal/mol'), T0 = (1, 'K')),
2853-
)
2854-

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