Skip to content

Commit d4d6964

Browse files
connieconnie
committed
Caleb's modifications to kinetics libraries
1 parent 76a7417 commit d4d6964

File tree

4 files changed

+322
-18
lines changed

4 files changed

+322
-18
lines changed

‎databases/RMG_database/kinetics_libraries/Sulfur/Hexanethial_nr/reactions.txt‎

100644100755
Lines changed: 33 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -5,14 +5,40 @@ E: kcal/mol
55
Reactions:
66
//First one should be 36.30 kcal/mol, second 44.42 kcal/mol
77
//C6H12O + H2S = C6H12SHOH 6.13E+01 2.77 36.30 0.0 0.0 0.0
8-
C6H12SHOH = C6H12O + H2S 3.43E+14 -0.41 44.42 0.0 0.0 0.0
8+
//C6H12SHOH = C6H12O + H2S 6.76E+12 0.01 43.90 0.0 0.0 0.0
99
//Correct value of next reaction is in R_Addition_MultipleBond
1010
//C5H11COHS + HJ = C5H11CJOHSH 1.18E+09 1.15 -0.06 0.0 0.0 0.0
11-
C5H11COHS = C5H11COSH 5.10E+12 0.13 28.48 0.0 0.0 0.0
12-
C5H11J + COS = C5H11COSJ 6.03E+05 1.83 11.84 0.0 0.0 0.0
13-
CHOHS + C5H11J = C6H12OHSJ 7.74E+02 2.56 3.56 0.0 0.0 0.0
11+
C5H11COHS = C5H11COSH 5.90E+01 3.27 19.59 0.0 0.0 0.0
12+
//C5H11J + COS = C5H11COSJ 8.02E+06 1.68 12.09 0.0 0.0 0.0
13+
//CHOHS + C5H11J = C6H12OHSJ 7.60E+02 2.56 3.33 0.0 0.0 0.0
1414
//reverse of next reaction is in R_Addition_MultipleBond library:
15-
C4H9CHJCHOHSH = SH + hexen-1-ol 2.01E+12 0.13 4.99 0.0 0.0 0.0
16-
hexen-1-ol = C6H12O 5.32E-33 12.94 31.33 0.0 0.0 0.0
15+
//C4H9CHJCHOHSH = SH + hexen-1-ol 1.92E+12 0.14 5.35 0.0 0.0 0.0
16+
//hexen-1-ol = C6H12O 5.32E-33 12.94 31.33 0.0 0.0 0.0
1717
//Approx water gas shift reaction
18-
CO + H2O = CO2 + H2 5.0E+03 0.0 0.0 0.0 0.0 0.0
18+
// CO + H2O = CO2 + H2 5.0E+03 0.0 0.0 0.0 0.0 0.0
19+
// Divided A-factor by 2 to account for activity of SCW
20+
C6H12S + H2O = C6H12SHOH 1.33E-03 3.95 24.55 0.0 0.0 0.0
21+
//Using F12 calculations for 1st one, and divided by 2 to account for SCW activity
22+
C6H12SHOH + H2O = C6H12O + H2S + H2O 1.125E+00 3.07 22.27 0.0 0.0 0.0
23+
C6H12SHOH + H2S = C6H12O + H2S + H2S 1.72E-01 3.43 27.50 0.0 0.0 0.0
24+
//Divide by 2 for forward direction (should actually divide by 4 for reverse...)
25+
C6H12SHOH + H2O = C6H12S + H2O + H2O 6.60E+00 2.56 20.55 0.0 0.0 0.0
26+
C6H12SHOH + H2S = C6H12S + H2O + H2S 2.14E+00 2.93 28.62 0.0 0.0 0.0
27+
//Reverse reaction available in H_abs library
28+
C6H9SJ + C6H11SH = C6H10S + C6H11SJ 3.17E+02 3.17 -4.8 0.0 0.0 0.0
29+
//Reverse of these reactions has large negative Ea
30+
C6H12S + HS2 = C6H13SJ + S2 9.71E+03 1.37 17.76 0.0 0.0 0.0
31+
//C6H10-1,3 + HS2 = C6H11 + S2 1.90E-02 3.95 4.52 0.0 0.0 0.0
32+
C6H9SH + HS2 = C6H10JSH + S2 3.50E-01 3.27 6.00 0.0 0.0 0.0
33+
delta-DHS = Et-THT + C6H13J 7.89E+04 1.26 9.86 0.0 0.0 0.0
34+
//Next one is based on C6H10-1,3 reaction
35+
//C6H10-2,4 + HS2 = C6H11 + S2 1.90E-02 3.95 4.52 0.0 0.0 0.0
36+
//These are close to deltaH=0, so RMG had trouble finding rate constants
37+
//(which were calculated by AGV) H_Abs group reactions 6211,6131,
38+
C6H11SH + C6H11SJ = C6H11SJ + C6H12S 8.20E+01 3.06 7.70 0.0 0.0 0.0
39+
H2S + C6H10JSH = SH + C6H11SH-2e 6.08E+01 3.06 9.30 0.0 0.0 0.0
40+
H2S + C6H10JSH-b = SH + C6H11SH-2e 1.16E+02 3.06 7.40 0.0 0.0 0.0
41+
//ene addition reactions to form vinyl-dihydrothiophene:
42+
C6H8S = 2-Vinyl-2,5-DHT 1.36E+09 0.545 37.50 0.0 0.0 0.0
43+
4-Hexenethial = 2-Vinyl-THT 1.43E+01 2.437 24.18 0.0 0.0 0.0
44+

‎databases/RMG_database/kinetics_libraries/Sulfur/Hexanethial_nr/species.txt‎

100644100755
Lines changed: 273 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -89,6 +89,15 @@ C6H12O
8989
6 C 0 {5,S} {7,D}
9090
7 O 0 {6,D}
9191

92+
C6H11OJ
93+
1 C 0 {2,S}
94+
2 C 0 {1,S} {3,S}
95+
3 C 0 {2,S} {4,S}
96+
4 C 0 {3,S} {5,S}
97+
5 C 0 {4,S} {6,S}
98+
6 C 1 {5,S} {7,D}
99+
7 O 0 {6,D}
100+
92101
C5H11COHS
93102
1 C 0 {2,S}
94103
2 C 0 {1,S} {3,S}
@@ -260,6 +269,66 @@ alpha-DHS
260269
12 C 0 {11,S} {13,S}
261270
13 C 0 {12,S}
262271

272+
beta-DHS
273+
1 C 0 {2,S}
274+
2 C 0 {1,S} {3,S}
275+
3 C 0 {2,S} {4,S}
276+
4 C 0 {3,S} {5,S}
277+
5 C 1 {4,S} {6,S}
278+
6 C 0 {5,S} {7,S}
279+
7 S 0 {6,S} {8,S}
280+
8 C 0 {7,S} {9,S}
281+
9 C 0 {8,S} {10,S}
282+
10 C 0 {9,S} {11,S}
283+
11 C 0 {10,S} {12,S}
284+
12 C 0 {11,S} {13,S}
285+
13 C 0 {12,S}
286+
287+
gamma-DHS
288+
1 C 0 {2,S}
289+
2 C 0 {1,S} {3,S}
290+
3 C 0 {2,S} {4,S}
291+
4 C 1 {3,S} {5,S}
292+
5 C 0 {4,S} {6,S}
293+
6 C 0 {5,S} {7,S}
294+
7 S 0 {6,S} {8,S}
295+
8 C 0 {7,S} {9,S}
296+
9 C 0 {8,S} {10,S}
297+
10 C 0 {9,S} {11,S}
298+
11 C 0 {10,S} {12,S}
299+
12 C 0 {11,S} {13,S}
300+
13 C 0 {12,S}
301+
302+
delta-DHS
303+
1 C 0 {2,S}
304+
2 C 0 {1,S} {3,S}
305+
3 C 1 {2,S} {4,S}
306+
4 C 0 {3,S} {5,S}
307+
5 C 0 {4,S} {6,S}
308+
6 C 0 {5,S} {7,S}
309+
7 S 0 {6,S} {8,S}
310+
8 C 0 {7,S} {9,S}
311+
9 C 0 {8,S} {10,S}
312+
10 C 0 {9,S} {11,S}
313+
11 C 0 {10,S} {12,S}
314+
12 C 0 {11,S} {13,S}
315+
13 C 0 {12,S}
316+
317+
epsilon-DHS
318+
1 C 0 {2,S}
319+
2 C 1 {1,S} {3,S}
320+
3 C 0 {2,S} {4,S}
321+
4 C 0 {3,S} {5,S}
322+
5 C 0 {4,S} {6,S}
323+
6 C 0 {5,S} {7,S}
324+
7 S 0 {6,S} {8,S}
325+
8 C 0 {7,S} {9,S}
326+
9 C 0 {8,S} {10,S}
327+
10 C 0 {9,S} {11,S}
328+
11 C 0 {10,S} {12,S}
329+
12 C 0 {11,S} {13,S}
330+
13 C 0 {12,S}
331+
263332
SH-alpha
264333
1 C 0 {2,S}
265334
2 C 0 {1,S} {3,S}
@@ -415,3 +484,207 @@ CO
415484
H2
416485
1 H 0 {2,S}
417486
2 H 0 {1,S}
487+
488+
C5H12
489+
1 C 0 {2,S}
490+
2 C 0 {1,S} {3,S}
491+
3 C 0 {2,S} {4,S}
492+
4 C 0 {3,S} {5,S}
493+
5 C 0 {4,S}
494+
495+
C6H12-1
496+
1 C 0 {2,D}
497+
2 C 0 {1,D} {3,S}
498+
3 C 0 {2,S} {4,S}
499+
4 C 0 {3,S} {5,S}
500+
5 C 0 {4,S} {6,S}
501+
6 C 0 {5,S}
502+
503+
C6H12-2
504+
1 C 0 {2,S}
505+
2 C 0 {1,S} {3,D}
506+
3 C 0 {2,D} {4,S}
507+
4 C 0 {3,S} {5,S}
508+
5 C 0 {4,S} {6,S}
509+
6 C 0 {5,S}
510+
511+
C6H12-3
512+
1 C 0 {2,S}
513+
2 C 0 {1,S} {3,S}
514+
3 C 0 {2,S} {4,D}
515+
4 C 0 {3,D} {5,S}
516+
5 C 0 {4,S} {6,S}
517+
6 C 0 {5,S}
518+
519+
C6H9SJ
520+
1 C 0 {2,S}
521+
2 C 0 {1,S} {3,S}
522+
3 C 0 {2,S} {4,D}
523+
4 C 0 {3,D} {5,S}
524+
5 C 0 {4,S} {6,D}
525+
6 C 0 {5,D} {7,S}
526+
7 S 1 {6,S}
527+
528+
C6H10S
529+
1 C 0 {2,S}
530+
2 C 0 {1,S} {3,S}
531+
3 C 0 {2,S} {4,S}
532+
4 C 0 {3,S} {5,D}
533+
5 C 0 {4,D} {6,S}
534+
6 C 0 {5,S} {7,D}
535+
7 S 0 {6,D}
536+
537+
C6H11SJ
538+
1 C 0 {2,S}
539+
2 C 0 {1,S} {3,S}
540+
3 C 0 {2,S} {4,S}
541+
4 C 0 {3,S} {5,S}
542+
5 C 0 {4,S} {6,D}
543+
6 C 0 {5,D} {7,S}
544+
7 S 1 {6,S}
545+
546+
C6H11SH
547+
1 C 0 {2,S}
548+
2 C 0 {1,S} {3,S}
549+
3 C 0 {2,S} {4,S}
550+
4 C 0 {3,S} {5,S}
551+
5 C 0 {4,S} {6,D}
552+
6 C 0 {5,D} {7,S}
553+
7 S 0 {6,S}
554+
555+
HS2
556+
1 S 0 {2,S}
557+
2 S 1 {1,S}
558+
559+
S2
560+
1 S 1 {2,S}
561+
2 S 1 {1,S}
562+
563+
C6H9SH
564+
1 C 0 {2,S}
565+
2 C 0 {1,S} {3,S}
566+
3 C 0 {2,S} {4,D}
567+
4 C 0 {3,D} {5,S}
568+
5 C 0 {4,S} {6,D}
569+
6 C 0 {5,D} {7,S}
570+
7 S 0 {6,S}
571+
572+
C6H10JSH
573+
1 C 0 {2,S}
574+
2 C 0 {1,S} {3,S}
575+
3 C 0 {2,S} {4,S}
576+
4 C 0 {3,S} {5,D}
577+
5 C 0 {4,D} {6,S}
578+
6 C 1 {5,S} {7,S}
579+
7 S 0 {6,S}
580+
581+
Et-THT
582+
1 S 0 {2,S} {5,S}
583+
2 C 0 {1,S} {3,S} {6,S}
584+
3 C 0 {2,S} {4,S}
585+
4 C 0 {3,S} {5,S}
586+
5 C 0 {1,S} {4,S}
587+
6 C 0 {2,S} {7,S}
588+
7 C 0 {6,S}
589+
590+
C6H11
591+
1 C 0 {2,S}
592+
2 C 0 {1,S} {3,D}
593+
3 C 0 {2,D} {4,S}
594+
4 C 1 {3,S} {5,S}
595+
5 C 0 {4,S} {6,S}
596+
6 C 0 {5,S}
597+
598+
C6H10-1,3
599+
1 C 0 {2,D}
600+
2 C 0 {1,D} {3,S}
601+
3 C 0 {2,S} {4,D}
602+
4 C 0 {3,D} {5,S}
603+
5 C 0 {4,S} {6,S}
604+
6 C 0 {5,S}
605+
606+
C6H10-2,4
607+
1 C 0 {2,S}
608+
2 C 0 {1,S} {3,D}
609+
3 C 0 {2,D} {4,S}
610+
4 C 0 {3,S} {5,D}
611+
5 C 0 {4,D} {6,S}
612+
6 C 0 {5,S}
613+
614+
C6H11SH-2e
615+
1 H 0 {7,S}
616+
2 C 0 {3,S} {9,S} {10,S} {11,S}
617+
3 C 0 {2,S} {4,S} {12,S} {13,S}
618+
4 C 0 {3,S} {5,S} {14,S} {15,S}
619+
5 C 0 {4,S} {6,D} {16,S}
620+
6 C 0 {5,D} {7,S} {17,S}
621+
7 C 0 {6,S} {8,S} {18,S} {1,S}
622+
8 S 0 {7,S} {19,S}
623+
9 H 0 {2,S}
624+
10 H 0 {2,S}
625+
11 H 0 {2,S}
626+
12 H 0 {3,S}
627+
13 H 0 {3,S}
628+
14 H 0 {4,S}
629+
15 H 0 {4,S}
630+
16 H 0 {5,S}
631+
17 H 0 {6,S}
632+
18 H 0 {7,S}
633+
19 H 0 {8,S}
634+
635+
C6H10JSH-b
636+
1 C 0 {2,S} {8,S} {9,S} {10,S}
637+
2 C 0 {1,S} {3,S} {11,S} {12,S}
638+
3 C 1 {2,S} {4,S} {14,S}
639+
4 C 0 {3,S} {5,D} {15,S}
640+
5 C 0 {4,D} {6,S} {16,S}
641+
6 C 0 {5,S} {7,S} {17,S} {13,S}
642+
7 S 0 {6,S} {18,S}
643+
8 H 0 {1,S}
644+
9 H 0 {1,S}
645+
10 H 0 {1,S}
646+
11 H 0 {2,S}
647+
12 H 0 {2,S}
648+
13 H 0 {6,S}
649+
14 H 0 {3,S}
650+
15 H 0 {4,S}
651+
16 H 0 {5,S}
652+
17 H 0 {6,S}
653+
18 H 0 {7,S}
654+
655+
C6H8S
656+
1 S 0 {2,D}
657+
2 C 0 {1,D} {3,S}
658+
3 C 0 {2,S} {4,D}
659+
4 C 0 {3,D} {5,S}
660+
5 C 0 {4,S} {6,D}
661+
6 C 0 {5,D} {7,S}
662+
7 C 0 {6,S}
663+
664+
2-Vinyl-2,5-DHT
665+
1 C 0 {2,D} {3,S}
666+
2 C 0 {1,D}
667+
3 C 0 {1,S} {4,S} {7,S}
668+
4 C 0 {3,S} {5,D}
669+
5 C 0 {4,D} {6,S}
670+
6 C 0 {5,S} {7,S}
671+
7 S 0 {3,S} {6,S}
672+
673+
4-Hexenethial
674+
1 S 0 {2,D}
675+
2 C 0 {1,D} {3,S}
676+
3 C 0 {2,S} {4,S}
677+
4 C 0 {3,S} {5,S}
678+
5 C 0 {4,S} {6,D}
679+
6 C 0 {5,D} {7,S}
680+
7 C 0 {6,S}
681+
682+
2-Vinyl-THT
683+
1 C 0 {2,D} {3,S}
684+
2 C 0 {1,D}
685+
3 C 0 {1,S} {4,S} {7,S}
686+
4 C 0 {3,S} {5,S}
687+
5 C 0 {4,S} {6,S}
688+
6 C 0 {5,S} {7,S}
689+
7 S 0 {3,S} {6,S}
690+

‎databases/RMG_database/kinetics_libraries/Sulfur/Sendt/reactions.txt‎

100644100755
Lines changed: 3 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -11,8 +11,9 @@ H2S + H = SH + H2 3.49E7 1.940 0.90 0.0 0.0 0.0
1111
H2S + S = SH + SH 8.32E13 0.0 7.38 0.0 0.0 0.0
1212
S + H2 = SH + H 1.35E14 0.0 19.29 0.0 0.0 0.0
1313
S + SH = S2 + H 2.70E13 0.0 0.0 0.0 0.0 0.0
14-
// Using unadjusted singlet surface calculation for this one (see paper)
15-
H + HSS = SH + SH 1.10E13 0.353 0.21 0.0 0.0 0.0
14+
// Using adjusted singlet surface calculation for this one (see paper)
15+
H + HSS = SH + SH 3.00E14 0.0 0.0 0.0 0.0 0.0
16+
//H + HSS = SH + SH 1.10E13 0.353 0.21 0.0 0.0 0.0
1617
SH + HSS = H2S + S2 6.27E3 3.050 -1.10 0.0 0.0 0.0
1718
H + HSS = H2 + S2 1.23E8 1.653 -1.10 0.0 0.0 0.0
1819
H + HSS = H2S + S 4.41E13 0.0 6.33 0.0 0.0 0.0

‎databases/RMG_database/kinetics_libraries/Sulfur/Thial_Hydrolysis/reactions.txt‎

100644100755
Lines changed: 13 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -3,21 +3,25 @@ A: mol/cm3/s
33
E: kcal/mol
44

55
Reactions:
6-
7-
CH2S + H2O = CH2OHSH 9.60E+02 2.43 28.13 0.0 0.0 0.0
8-
CH3CHS + H2O = CHCH3OHSH 1.54E+01 2.78 27.80 0.0 0.0 0.0
6+
//CH2S + H2O = CH2OHSH 9.60E+02 2.43 28.13 0.0 0.0 0.0
7+
//CH3CHS + H2O = CHCH3OHSH 3.89E-03 3.95 24.72 0.0 0.0 0.0
98
CH2OHSJ = CHOHS + HJ 2.51E+08 1.64 34.58 0.0 0.0 0.0
109
CHCH3OHSJ = CHOHS + CH3J 4.09E+10 1.02 29.90 0.0 0.0 0.0
1110
CHOHS = CHOSH 5.10E+12 0.13 28.48 0.0 0.0 0.0
1211
CHOSJ = COS + HJ 5.81E+09 1.13 17.98 0.0 0.0 0.0
13-
// 1st pathway, 1st step 53.85 w/o catalysis
14-
COS + H2O = CSOHOH 9.16E+00 3.67 27.56 0.0 0.0 0.0
12+
COS + H2O = CSOHOH 5.88E+03 2.47 61.59 0.0 0.0 0.0
1513
CSOHOH = COSHOH 2.13E+15 -0.65 28.98 0.0 0.0 0.0
16-
COSHOH = CO2 + H2S 3.25E+13 -0.09 37.78 0.0 0.0 0.0
17-
// 2nd pathway, 1st step 43.86 w/o catalysis
18-
COS + H2O = COSHOH 1.30E+01 3.35 25.79 0.0 0.0 0.0
14+
COSHOH = CO2 + H2S 8.29E+00 3.63 38.18 0.0 0.0 0.0
15+
COS + H2O = COSHOH 4.87E-07 5.38 45.13 0.0 0.0 0.0
1916
// 3rd pathway, form aldehyde from first product (reverse)
2017
H2S + CH2O = CH2OHSH 5.02E+01 3.01 38.7 0.0 0.0 0.0
2118
H2S + CH3CHO = CHCH3OHSH 4.69E+01 2.90 37.1 0.0 0.0 0.0
2219
// Approximate water-gas shift reaction
23-
// CO + H2O = CO2 + H2 5.0E+03 0.0 0.0 0.0 0.0 0.0
20+
CO + H2O = CO2 + H2 5.0E+03 0.0 0.0 0.0 0.0 0.0
21+
CHCH3OHSH + H2O = CH3CHO + H2S + H2O 3.46E+00 3.05 21.52 0.0 0.0 0.0
22+
CHCH3OHSH + H2S = CH3CHO + H2S + H2S 1.72E-01 3.43 27.50 0.0 0.0 0.0
23+
CHCH3OHSH + H2O = CH3CHS + H2O + H2O 1.32E+01 2.56 20.55 0.0 0.0 0.0
24+
CHCH3OHSH + H2S = CH3CHS + H2O + H2S 2.14E+00 2.93 28.62 0.0 0.0 0.0
25+
COSHOH + H2O = COS + H2O + H2O 4.29E+02 2.45 19.54 0.0 0.0 0.0
26+
COSHOH + H2O = CO2 + H2S + H2O 1.18E+03 2.49 17.76 0.0 0.0 0.0
27+

0 commit comments

Comments
 (0)