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naveenarun/get_rxns.sh

Last active March 5, 2019 04:52
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Reaction List [cite as "Naveen Arunachalam, 10.65 (Spring 2019)"]
Raw
get_rxns.sh
cat rtable_raw.txt | grep '^R' | sed 's/R\(.\{1,2\}\)/\1/g; s/\([0-9]\.\).*$//g; s/( + M)//g; s/\([a-zA-Z]*\) \([1-9]\)\( \)\?\(-[1-9]\)\?/\1\2\4/g; s/\([+=]\)/ \1 /g' > rxns.txt
cat rxns.txt | sed 's/^[0-9]\{1,2\}//g; s/^\(.*\)=\(.*\)/\1\n\2/g' | awk '{ for(i = 1; i <= NF; i++) { if ($i!="+") {print tolower($i)} } }' | sed 's/^[0-9]//g' | sort -u > species.txt
cat rxns.txt | sed 's/^..\? //g; s/ [0-9]\(.*\)/ \1 + \1/g' | awk '{print tolower($0)}' > rxns_refined.txt
Raw
rtable_raw.txt
X. Zhang, M. Lailliau and C. Cao et al. / Combustion and Flame 200 (2019) 69–81
Table 1
Key reactions discussed in this work, units: s −1 , cm 3 mol −1 s −1 , cal/mol.
No. Reactions A n E Reference
R1 CH 3 + CH 3 ( + M) = C 2 H 6 ( + M) 8.87 ×10 16 −1.16 774.5 [10]
Low/ 3.74 ×10 50 −9.93 7389/
Troe/ 0.7548 158 32,828 46,564/
R2 PC 3 H 4 + H = C 2 H 2 + CH 3 1.0 0.0 0.0 [37]
Plog/0.0113 2.44 ×10 10 1.04 3980/
Plog/0.0395 3.89 ×10 10 0.99 4114/
Plog/1 3.46 ×10 12 0.44 5463/
Plog/10 1.72 ×10 14 −0.01 7134/
Plog/100 −7.40 ×10 30 −5.54 12108/
Plog/100 1.90 ×10 15 −0.29 8306/
R3 CH 3 COCOCH 3 ( + M) = 2CH 3 CO ( + M) 1.30 ×10 28 −3.4 74840 [10]
Low/ 1.63 ×10 48 −9.17 51830/
Troe/ 0.52 3074 496 4100/
R4 CH 3 CO = CH 3 + CO 1.0 0.0 0.0 [38]
Plog/0.01 6.88 ×10 14 −1.97 14585/
Plog/0.025 2.40 ×10 15 −2.00 14805/
Plog/0.1 1.96 ×10 16 −2.09 15197/
Plog/1 6.45 ×10 18 −2.52 16436/
Plog/10 8.18 ×10 19 −2.55 17263/
Plog/100 1.26 ×10 20 −2.32 18012/
R5 CH 3 COCOCH 3 + CH 3 = CH 2 CO + CH 3 CO + CH 4
1.41 4.0 7900 [10]
R6 CH 3 COCOCH 3 + CH 3 = CH 3 COCH 3 + CH 3 CO 2.51 ×10 10 0.0 6400 [18]
R7 CH 3 COCOCH 3 + H = CH 2 CO + CH 3 CO + H 2 9.18 ×10 7 2.0 50 0 0 [10]
R8 CH 2 CO + CH 3 = C 2 H 5 + CO 1.24 ×10 5 2.29 10642 [39]
R9 CH 2 CO + H = CH 3 + CO 7.80 ×10 8 1.45 2780 [38]
R10 C 2 H 6 + CH 3 = C 2 H 5 + CH 4 3.50 x 10 1 3.44 10384 [7]
R11 C 2 H 6 + H = C 2 H 5 + H 2 7.35 ×10 3 3.1 5340 [40]
Duplicate
C 2 H 6 + H = C 2 H 5 + H 2 3.26 ×10 14 0.0 13666.8
Duplicate
R12 C 2 H 4 + H ( + M) = C 2 H 5 ( + M) 1.367 ×10 9 1.463 1355 [41]
Low/ 2.03 ×10 39 −6.64 5769/
Troe/ −0.569 299 −9147 152.4/
N 2 /1.2/CO/1.5/H 2 /2/CO 2 /3/H 2 O/10/
R13 C 2 H 4 + H = C 2 H 3 + H 2 5.07 ×10 7 1.93 12950 [42]
R14 C 2 H 4 + CH 3 = C 2 H 3 + CH 4 9.75 ×10 2 2.947 15148 [43]
Duplicate
C 2 H 4 + CH 3 = C 2 H 3 + CH 4 8.13 ×10 -5 4.417 8835.8
Duplicate
R15 C 2 H 2 + H ( + M) = C 2 H 3 ( + M) 1.0 0.0 0.0 [44]
TCHEB/ 500 20 0 0/
PCHEB/ 0.001 100/
CHEB/ 7 4 10.6 2.25 −0.15 −0.06/
CHEB/ −0.335 0.248 0.142 0.049 −0.35/
CHEB/ −5.97 ×10 -3 3.36 ×10 -3 8.7 ×10 -3 −9 ×10 -3 −9.5 ×10 -3 /
CHEB/ −5.48 ×10 -3 −1.0 ×10 -3 −2 ×10 -4 −3 ×10 -3 −2.2 ×10 -3 /
CHEB/ −1.28 ×10 -3 −2.2 ×10 -3 −3 ×10 -4 −3 ×10 -4 −3.7 ×10 -4 /
CHEB/ 8.88 ×10 -4 2.4 ×10 -4 1.3 ×10 -4 1.5 ×10 -5 /
R16 C 3 H 8 ( + M) = CH 3 + C 2 H 5 ( + M) 1.29 ×10 37 −5.84 97380 [12]
Low/ 5.64 ×10 74 −15.74 98714/
Troe/ 0.31 50 30 0 0 90 0 0/
H 2 /2.0/H 2 O/6.0/CH 4 /2.0/CO/1.5/CO 2 /2.0/C 2 H 6 /3.0/HE/0.7/
R17 C 2 H 4 + CH 3 = NC 3 H 7 1.0 0 0 [43]
Plog/0.001 8.66 ×10 48 −12.51 18206/
Plog/0.04 1.06 ×10 49 −12.03 20 0 01/
Plog/1 7.67 ×10 47 −11.17 22366/
Plog/10 1.81 ×10 45 −10.03 23769/
Plog/100 2.04 ×10 40 −8.25 24214/
Duplicate
Plog/0.001 1.12 ×10 43 −11.30 13080/
Plog/0.04 7.28 ×10 39 −9.88 13164/
Plog/1 2.60 ×10 33 −7.46 12416/
Plog/10 3.85 ×10 27 −5.38 11455/
Plog/100 1.66 ×10 21 −3.17 10241/
Duplicate
R18 C 3 H 6 + H = C 2 H 4 + CH 3 1.0 0 0 [43]
Plog/0.0013 1.54 ×10 9 1.35 2542/
Plog/0.10 7.88 ×10 10 0.87 3599/
Plog/1 2.67 ×10 12 0.47 5431/
Plog/10 9.25 ×10 22 −2.60 12898/
Plog/100 1.32 ×10 23 −2.42 16500/
Duplicate
Plog/10 1.24 ×10 5 2.52 3679.1/
Plog/100 2.51 ×10 3 2.91 3980.9/
( continued on next page )
X. Zhang, M. Lailliau and C. Cao et al. / Combustion and Flame 200 (2019) 69–81 73
Table 1 ( continued )
No. Reactions A n E Reference
Duplicate
R19 C 3 H 6 ( + M) = CH 3 + C 2 H 3 ( + M) 1.0 0.0 0.0 [45]
TCHEB/ 300 2500/
PCHEB/ 0.001 100/
CHEB/ 7 4 −22.8 0.62 −0.11 0.014/
CHEB/ 29.5 0.965 −0.107 −6 ×10 -3 −0.82/
CHEB/ 0.52 0.0186 −0.024 −0.47 0.188/
CHEB/ 0.059 −0.013 −0.24 0.0262 0.0407/
CHEB/ 1.66 ×10 -3 −0.106 −0.023 0.0133 6.29 ×10 -3 /
CHEB/ −0.044 −0.0256 −2 ×10 -3 3.5 ×10 -3 /
R20 AC 3 H 5 + H( + M) = CH 3 + C 2 H 3 ( + M) 1.0 0.0 0.0 [45]
TCHEB/ 300 2500/
PCHEB/ 0.001 100/
CHEB/ 7 4 10.64 −1.61 −0.11 0.013/
CHEB/ 3.81 1.268 −0.054 −0.021 0.106/
CHEB/ 0.478 0.1 −0.024 −0.162 0.019/
CHEB/ 0.089 8.24 ×10 -3 −0.106 −0.091 0.0179/
CHEB/ 0.0185 −0.0335 −0.060 −0.018 8.43 ×10 -3 /
CHEB/ −3.7 ×10 -3 −0.0206 −0.019 −2.3 ×10 -3 /
R21 C 3 H 6 ( + M) = AC 3 H 5 + H( + M) 1.0 0.0 0.0 [45]
TCHEB/ 300 2500/
PCHEB/ 0.001 100/
CHEB/ 7 4 −21.02 0.399 −0.056 3.25 ×10 -3 /
CHEB/ 27.5 0.6987 −0.083 1.1 ×10 -3 −0.663/
CHEB/ 0.469 −0.0243 −6.84 ×10 -3 −0.428 0.2345/
CHEB/ 0.0186 −7.85 ×10 -3 −0.2399 0.0773 0.0280/
CHEB/ −2.6 ×10 -3 −0.1184 5.03 ×10 -3 0.0168 2.29 ×10 -3 /
CHEB/ −0.0556 −0.01668 2.06 ×10 -3 3.48 ×10 -3 /
R22 C 4 H 6 + H = C 2 H 4 + C 2 H 3 1.0 0 0 [46]
Plog/0.01 1.35 ×10 73 −15.58 80,080/
Plog/0.1 6.57 ×10 40 −7.68 25,930/
Plog/1 1.88 ×10 40 −7.28 29,420/
Plog/10 9.18 ×10 35 −5.82 31,360/
Plog/100. 1.34 ×10 34 −5.15 35,320/
Duplicate
Plog/0.01 1.20 ×10 25 −3.06 16,390/
Plog/0.1 1.04 ×10 14 0.24 13,800/
Plog/1 1.19 ×10 10 1.38 13,630/
Plog/10 1.16 ×10 8 1.82 13,720/
Plog/100 2.83 ×10 ° 4.12 12,500/
Duplicate
R23 C 4 H 7 -1 = C 2 H 5 + C 2 H 2 1.0 0 0 [46]
Plog/0.01 1.02 ×10 75 −19.59 53,540/
Plog/0.1 9.89 ×10 70 −17.94 54,010/
Plog/1 5.33 ×10 62 −15.02 52,920/
Plog/10 2.91 ×10 55 −12.49 52,140/
Plog/100. 1.05 ×10 49 −10.29 51,620
Duplicate
Plog/0.01 1.13 ×10 43 −9.94 39,680/
Plog/0.1 1.17 ×10 38 −8.14 38,920/
Plog/1 2.29 ×10 34 −6.84 38,250/
Plog/10 2.64 ×10 31 −5.81 37,730/
Plog/100 9.18 ×10 25 −3.93 36,620/
Duplicate
R24 C 4 H 6 -1 + H = C 2 H 5 + C 2 H 2 1.0 0 0 [46]
Plog/0.01 2.42 ×10 16 −0.48 25,560/
Plog/0.1 3.31 ×10 37 −7.29 29,090/
Plog/1 4.67 ×10 31 −5.14 29,630/
Plog/10 2.10 ×10 35 −6.10 34,650/
Plog/100. 3.15 ×10 32 −4.96 37,190/
Duplicate
Plog/0.01 2.54 ×10 19 −1.66 21,020/
Plog/0.1 1.02 ×10 14 0.13 20,710/
Plog/1 1.22 ×10 10 1.28 20,510/
Plog/10 4.44 ×10 8 1.72 21,310/
Plog/100 1.90 ×10 6 2.29 21,380/
Duplicate
R25 C 4 H 6 = C 3 H 3 + CH 3 1.0 0 0 [47]
Plog/0.01 1.63 ×10 80 −19.09 123,600/
Plog/0.1 9.10 ×10 76 −17.82 126,500/
Plog/1 2.63 ×10 70 −15.65 127,800/
Plog/10 1.72 ×10 60 −12.51 127,200/
Plog/100 1.36 ×10 45 −8.06 123,200/
R26 C 2 H 2 + C 2 H 3 = C 4 H 4 + H 1.0 0 0 [48]
Plog/0.01 1.04 ×10 26 −3.67 15,007/
Plog/0.1 7.30 ×10 28 −4.41 17,570/
( continued on next page )
74 X. Zhang, M. Lailliau and C. Cao et al. / Combustion and Flame 200 (2019) 69–81
Table 1 ( continued )
No. Reactions A n E Reference
Plog/1 1.72 ×10 27 −3.72 19,301/
Plog/10 6.31 ×10 25 −3.16 21,319/
Plog/100. 1.06 ×10 39 −6.85 33,640/
Duplicate
Plog/0.01 2.77 ×10 12 0.57 11,814/
Plog/0.1 5.73 ×10 14 −0.0242 15,274/
Plog/1 3.08 ×10 26 −3.0312 34,136/
Plog/10 1.01 ×10 68 −13.764 95,268/
Plog/100 7.31 ×10 12 0.546 16,743/
Duplicate
R27 H 2 CC + C 2 H 2 = IC 4 H 3 + H 1.0 0 0 [49]
Plog/0.01 2.57 ×10 119 −27.56 176,200/
Plog/1 9.84 ×10 27 −3.99 35,280/
Plog/10 5.48 ×10 30 −4.63 43,210/
Duplicate
Plog/0.01 1.03 ×10 22 −2.51 24,720/
Plog/1 1.60 ×10 71 −18.29 44,490/
Plog/10 1.08 ×10 18 −1.53 28,780/
Duplicate
R28 C 4 H 10 ( + M) = C 2 H 5 + C 2 H 5 ( + M) 2.72 ×10 15 0.0 75,605 [50]
Low/ 4.72 ×10 18 0.0 49,575/
Troe/ 0.28 0.1 150 0 50,0 0 0/
R29 PC 4 H 9 = C 2 H 4 + C 2 H 5 1.0 0 0 [51]
Plog/0.01 1.11 ×10 39 −9.05 31,891/
Plog/1 7.47 ×10 43 −9.67 38,722/
Plog/10 2.06 ×10 39 −7.97 38,955/
R30 SC 4 H 9 = C 2 H 4 + C 2 H 5 1.0 0 0 [51]
Plog/0.01 4.12 ×10 27 −5.94 39,859/
Plog/1 4.54 ×10 42 −9.54 50,839/
Plog/10 1.06 ×10 49 −10.9 58,899/
R31 C 4 H 8 -1 + H = C 2 H 4 + C 2 H 5 1.0 0 0 [51]
Plog/0.01 5.56 ×10 6 1.83 5802/
Plog/1 9.47 ×10 16 −1.03 13,413/
Plog/10 4.50 ×10 28 −4.24 23,618/
Duplicate
Plog/0.01 8.06 ×10 7 1.71 2522/
Plog/1 6.02 ×10 15 −0.49 8452/
Plog/10 7.58 ×10 21 −2.14 14,545/
Duplicate
R32 C 4 H 8 -2 + H = C 2 H 4 + C 2 H 5 1.0 0 0 [51]
Plog/0.01 1.92 ×10 7 1.77 6443/
Plog/1 3.01 ×10 17 −1.09 14,023/
Plog/10 1.88 ×10 29 −4.33 24,297/
R33 C 3 H 3 + C 3 H 3 = A1 1.0 0 0 [52]
Plog/0.04 1.29 ×10 69 −16.73 27,864/
Plog/1 3.16 ×10 55 −12.55 22,264/
Plog/10 3.89 ×10 50 −11.01 20,320/
Duplicate
Plog/0.04 7.07 ×10 39 −8.82 7049/
Duplicate
R34 C 3 H 3 + C 3 H 3 = Fulvene 1.0 0 0 [52]
Plog/0.04 2.34 ×10 69 −17.02 25,864/
Plog/1 5.49 ×10 62 −14.73 25,602/
Plog/10 5.62 ×10 60 −13.93 27,093/
Duplicate
Plog/0.04 1.74 ×10 44 −10.31 7992/
Plog/1 3.01 ×10 35 −7.37 5963/
Plog/10 7.97 ×10 29 −5.5 4665/
Duplicate
R35 C 3 H 3 + AC 3 H 5 = fulvene + 2H 1.0 0 0 [53]
Plog/0.04 2.29 ×10 43 −9.123 20,504/
Plog/1 1.88 ×10 38 −7.526 23,878/
Plog/10 4.44 ×10 23 −3.364 18,249/
R36 NC 4 H 5 + C 2 H 2 = A1 + H 1.0 0 0 [54]
Plog/0.01 1.37 ×10 16 −1.00 8896/
Plog/1 1.385 ×10 16 −1.00 8900/
Plog/10 1.69 ×10 16 −1.03 8967/
R37 NC 4 H 5 + C 2 H 2 = fulvene + H 1.0 0 0 [54]
Plog/0.01 1.52 ×10 15 −0.76 8767/
Plog/1 4.63 ×10 15 −0.89 9142/
Plog/10 1.74 ×10 19 −1.86 12,383/
R38 IC 4 H 5 + C 2 H 2 = fulvene + H 1.0 0 0 [54]
Plog/0.01 6.50 ×10 24 −3.44 20,319/
Plog/1 6.80 ×10 24 −3.45 20,337/
Plog/10 9.70 ×10 25 −3.76 21,326/
( continued on next page )
X. Zhang, M. Lailliau and C. Cao et al. / Combustion and Flame 200 (2019) 69–81 75
Table 1 ( continued )
No. Reactions A n E Reference
R39 Fulvene + H = A1 + H 1.0 0.0 0.0 [55]
Plog/0.001 4.94 ×10 18 −1.28 5411/
Plog/0.01 2.15 ×10 22 −2.28 8429/
Plog/0.1 5.60 ×10 26 −3.47 12,818/
Plog/1 1.66 ×10 25 −2.99 13,691/
Plog/1.312 5.06 ×10 25 −3.12 14,226/
Plog/13.12 2.20 ×10 27 −3.48 19,199/
Raw
rxns_10.65_HW3P3_2019.txt
Reaction list [cite as "Naveen Arunachalam, 10.65 (Spring 2019)"]
-----------------------------------------------------------------
ch3 + ch3 = c2h6
pc3h4 + h = c2h2 + ch3
ch3cococh3 = ch3co + ch3co
ch3co = ch3 + co
ch3cococh3 + ch3 = ch2co + ch3co + ch4
ch3cococh3 + ch3 = ch3coch3 + ch3co
ch3cococh3 + h = ch2co + ch3co + h2
ch2co + ch3 = c2h5 + co
ch2co + h = ch3 + co
c2h6 + ch3 = c2h5 + ch4
c2h6 + h = c2h5 + h2
c2h4 + h = c2h5
c2h4 + h = c2h3 + h2
c2h4 + ch3 = c2h3 + ch4
c2h2 + h = c2h3
c3h8 = ch3 + c2h5
c2h4 + ch3 = nc3h7
c3h6 + h = c2h4 + ch3
c3h6 = ch3 + c2h3
ac3h5 + h = ch3 + c2h3
c3h6 = ac3h5 + h
c4h6 + h = c2h4 + c2h3
c4h7-1 = c2h5 + c2h2
c4h6-1 + h = c2h5 + c2h2
c4h6 = c3h3 + ch3
c2h2 + c2h3 = c4h4 + h
h2cc + c2h2 = ic4h3 + h
c4h10 = c2h5 + c2h5
pc4h9 = c2h4 + c2h5
sc4h9 = c2h4 + c2h5
c4h8-1 + h = c2h4 + c2h5
c4h8-2 + h = c2h4 + c2h5
c3h3 + c3h3 = a1
c3h3 + c3h3 = fulvene
c3h3 + ac3h5 = fulvene + h + h
nc4h5 + c2h2 = a1 + h
nc4h5 + c2h2 = fulvene + h
ic4h5 + c2h2 = fulvene + h
fulvene + h = a1 + h
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