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Summary of Active Parameters and Their Optimized Values

The table below lists the 258 rate parameters that remain active after freezing the unconstrainted ones. In the table, the rate parameters are ranked in the order from C0 to C4,

  • No.: the first column indicates the index of each active parameter, ranging from 1 to 258.
  • Reaction No.: the second column lists the index of reaction in FFCM-2, ranging from 1 to 1054.
  • Reaction: the reaction pathway of each rate parameter.
  • Type: the type of rate parameter, either an A-factor (A) or a three-body Chaperon efficiency (M).
  • $x_{i}^*$: the value of the optimized normalized rate parameter.
  • Multiplier: the optimized value for the multiplier of the A factor \(A_i^*/A_{i,0}\) or three-body efficiency \(M_i^*/M_{i,0}\).
  • $f_{i, trial}$: the uncertainty factor assigned to each reaction rate coefficient in the trial model.
  • $f^{*}_{i, opt}$: the uncertainty factor of the optimized rate coefficient.
No. Reaction No. Reaction Type $x_{i}^*$ Multiplier $f_{i, trial}$ $f^{*}_{i, opt}$
1 1 H+O2=O+OH A -0.001 1 1.15 1.11
2 2 H2+O=H+OH A -0.097 0.955 1.6 1.57
3 3 H2+O=H+OH A -0.309 0.865 1.6 1.52
4 4 H2+OH=H+H2O A -0.006 0.999 1.2 1.18
5 6 H2+M=2H+M A -0.152 0.846 3 2.53
6 12 H+O+M=OH+M A 0 1.001 5 4.33
7 13 H2O+M=H+OH+M A -0.023 0.974 3.2 2.66
8 15 H+O2(+M)=HO2(+M) A 0.185 1.137 2 1.33
9 15 H+O2(+M)=HO2(+M) M = AR 0.069 1.025 1.43 1.37
10 15 H+O2(+M)=HO2(+M) M = CO2 0.052 1.035 1.95 1.78
11 15 H+O2(+M)=HO2(+M) M = H2O -0.024 0.984 2 1.6
12 16 H+HO2=H2+O2 A -0.169 0.889 2 1.57
13 17 H+HO2=2OH A -0.155 0.898 2 1.56
14 18 H+HO2=H2O+O A 0.097 1.112 3 2.96
15 19 HO2+O=O2+OH A 0.049 1.056 3 2.86
16 20 HO2+OH=H2O+O2 A 0.185 1.091 1.6 1.56
17 24 H2O2(+M)=2OH(+M) A -0.042 0.963 2.5 1.5
18 24 H2O2(+M)=2OH(+M) M = AR -0.04 0.986 1.43 1.4
19 28 H2O2+OH=H2O+HO2 A 0.017 1.012 2 1.94
20 29 H2O2+OH=H2O+HO2 A 0.021 1.005 1.3 1.28
21 30 CO+O(+M)=CO2(+M) A 0.115 1.135 3 2.74
22 31 CO+O2=CO2+O A -0.093 0.807 10 7.05
23 32 CO+OH=CO2+H A -0.235 0.958 1.2 1.15
24 33 CO+OH=CO2+H A -0.245 0.905 1.5 1.46
25 35 HCO+M=CO+H+M A 0.215 1.121 1.7 1.56
26 35 HCO+M=CO+H+M M = AR -0.09 0.968 1.43 1.4
27 36 H+HCO=CO+H2 A -0.009 0.992 2.5 2.19
28 40 HCO+O2=CO+HO2 A -0.229 0.853 2 1.76
29 47 CH+H2=CH2+H A -0.311 0.71 3 2.6
30 49 CH+H2O=CH2O+H A 0.13 1.153 3 2.92
31 57 CH2+O=>CO+2H A 0.099 1.095 2.5 2.49
32 58 CH2+OH=CH2O+H A 0.131 1.154 3 2.9
33 61 CH2+H2=CH3+H A -0.109 0.86 4 3.41
34 62 CH2+O2=>CO+H+OH A -0.149 0.902 2 1.96
35 63 CH2+O2=>CO2+2H A -0.267 0.831 2 1.94
36 79 CH2(S)+H2O(+M)=CH3OH(+M) A 0.029 1.032 3 2.45
37 86 H+HCO(+M)=CH2O(+M) A -0.032 0.965 3 2.65
38 88 CH2O+H=H2+HCO A -0.071 0.952 2 1.92
39 89 CH2O+H=>CO+H2+H A 0.26 1.519 5 3.05
40 90 CH2O+O=HCO+OH A -0.123 0.821 5 4.83
41 91 CH2O+O=>CO+H+OH A 0.053 1.088 5 4.92
42 92 CH2O+OH=H2O+HCO A 0.001 1.002 5 3.98
43 93 CH2O+OH=>CO+H+H2O A 0.279 1.568 5 4.54
44 94 CH2O+O2=HCO+HO2 A 0.232 1.291 3 2.58
45 95 CH2O+HO2=H2O2+HCO A 0.282 1.216 2 1.77
46 101 CH3+H(+M)=CH4(+M) A 0.015 1.006 1.5 1.35
47 101 CH3+H(+M)=CH4(+M) M = AR 0.102 1.059 1.75 1.55
48 101 CH3+H(+M)=CH4(+M) M = H2O -0.109 0.927 2 1.89
49 102 CH3+O=CH2O+H A 0.199 1.069 1.4 1.39
50 106 CH3+OH=CH2(S)+H2O A -0.271 0.743 3 2.67
51 107 CH3+OH=CH2O+H2 A 0.058 1.066 3 2.98
52 108 CH3+HO2=CH4+O2 A -0.29 0.727 3 2.33
53 109 CH3+HO2=CH3O+OH A -0.283 0.733 3 1.85
54 110 CH3+O2=CH3O+O A 0.129 1.094 2 1.85
55 111 CH3+O2=CH2O+OH A 0.487 1.708 3 2.06
56 113 CH+CH3=C2H3+H A 0.093 1.239 10 9.91
57 114 CH2+CH3=C2H4+H A 0.404 1.559 3 2.74
58 116 2CH3(+M)=C2H6(+M) A -0.055 0.962 2 1.67
59 117 2CH3=C2H5+H A 0.421 1.338 2 1.63
60 119 CH2O+CH3=CH4+HCO A 0.125 1.09 2 1.97
61 133 CH2OH(+M)=CH2O+H(+M) A 0.023 1.016 2 1.9
62 136 CH2OH+H=CH3+OH A 0.198 1.198 2.5 2.3
63 143 CH4+H=CH3+H2 A 0.305 1.132 1.5 1.43
64 146 CH4+HO2=CH3+H2O2 A -0.185 0.844 2.5 2.39
65 151 CH3OH+H=CH2OH+H2 A 0.218 1.353 4 2.82
66 152 CH3OH+H=CH3O+H2 A -0.049 0.934 4 3.89
67 156 CH3OH+OH=CH3O+H2O A -0.075 0.942 2.2 1.97
68 157 CH3OH+O2=CH2OH+HO2 A 0.094 1.108 3 2.96
69 158 CH3OH+HO2=CH2OH+H2O2 A 0.428 1.6 3 1.68
70 179 CH3O2+O2=>CH2O+OH+O2 A -0.687 0.47 3 2.02
71 183 CH3+CH3O2=2CH3O A -0.062 0.934 3 2.95
72 204 HCCO+O2=>CO+CO2+H A 0.16 1.293 5 2.75
73 205 HCCO+OH=>CH2O+CO A -0.385 0.655 3 2.42
74 206 HCCO+OH=>CO+H+HCO A 0.371 1.503 3 2.35
75 210 C2H2(+M)=H2CC(+M) A 0.208 1.257 3 2.8
76 211 C2H+H2=C2H2+H A -0.118 0.921 2 1.99
77 213 C2H2+O=H+HCCO A 0.039 1.028 2 1.69
78 214 C2H2+O=CH2+CO A -0.14 0.849 3.2 2.9
79 215 C2H2+OH=CH2CO+H A 0.123 1.145 3 2.62
80 219 C2H2+HO2=>H+HCCO+OH A -0.042 0.934 5 4.57
81 222 H2CC+O2=2HCO A -0.31 0.607 5 3.77
82 223 CH2+CO(+M)=CH2CO(+M) A 0.076 1.087 3 2.97
83 225 CH2CO+H=CH3+CO A -0.17 0.829 3 2.84
84 229 CH2CO+O=CH2O+CO A -0.044 0.904 10 9.95
85 230 CH2CO+OH=H2O+HCCO A 0.123 1.326 10 9.51
86 231 CH2CO+OH=CH3+CO2 A -0.046 0.92 6 5.96
87 232 CH2CO+OH=CH2OH+CO A 0.331 1.808 6 5.25
88 234 C2H2+H(+M)=C2H3(+M) A -0.398 0.759 2 1.73
89 236 C2H3+H=H2+H2CC A 0.359 1.644 4 3.5
90 237 C2H3+O=CH2CO+H A 0.08 1.097 3.2 3.19
91 238 C2H3+OH=C2H2+H2O A 0.07 1.08 3 2.97
92 239 C2H3+OH=CH3+HCO A 0.047 1.053 3 2.99
93 243 C2H3+O2=CH2CHO+O A -0.154 0.899 2 1.64
94 245 C2H3+O2=CH2O+HCO A -0.043 0.971 2 1.92
95 246 C2H3+O2=>CH2O+CO+H A -0.324 0.799 2 1.91
96 250 C2H3+HO2=CH2CHO+OH A 0.049 1.055 3 2.99
97 251 C2H3+CH3=C2H2+CH4 A 0.107 1.124 3 2.97
98 252 CH2CHO(+M)=CH2CO+H(+M) A -0.39 0.652 3 2.68
99 253 CH2CHO(+M)=CH3+CO(+M) A 0.191 1.233 3 2.84
100 255 CH2CHO+H=CH3+HCO A 0.273 1.35 3 2.77
101 256 CH2CHO+H=CH2CO+H2 A 0.064 1.073 3 2.99
102 259 CH2CHO+O=>CH2+CO2+H A -0.082 0.945 2 1.99
103 262 CH2CHO+O2=>CH2O+CO+OH A 0.07 1.119 5 4.83
104 263 CH2CHO+HO2=>CH3+CO2+OH A -0.056 0.94 3 2.97
105 283 C2H2OH+O2=>CO+H2O+HCO A 0.067 1.047 2 1.96
106 284 C2H2OH+O2=>CH2O+HCO+O A -0.068 0.954 2 1.94
107 288 C2H4(+M)=H2+H2CC(+M) A -0.144 0.854 3 2.81
108 289 C2H4+H=C2H3+H2 A 0.039 1.037 2.5 2.25
109 290 C2H4+O=CH3+HCO A 0.155 1.114 2 1.99
110 292 C2H4+O=CH2CHO+H A 0.022 1.016 2 1.93
111 295 C2H4+OH=C2H3+H2O A -0.201 0.87 2 1.74
112 299 C2H4+O2=C2H3+HO2 A 0.037 1.061 5 4.94
113 300 C2H4+HO2=C2H4O+OH A 0.198 1.123 1.8 1.73
114 301 C2H4+CH3=C2H3+CH4 A 0.129 1.162 3.2 3.13
115 303 CH3CHO(+M)=CH3+HCO(+M) A -0.037 0.975 2 1.83
116 326 C2H4O=CH3+HCO A 0.051 1.074 4 3.98
117 336 C2H4+H(+M)=C2H5(+M) A -0.597 0.661 2 1.54
118 336 C2H4+H(+M)=C2H5(+M) M = AR -0.376 0.81 1.75 1.68
119 338 C2H5+O=CH2O+CH3 A 0.098 1.146 4 3.98
120 339 C2H5+O=CH3CHO+H A 0.107 1.16 4 3.99
121 340 C2H5+O=C2H4+OH A 0.06 1.086 4 4
122 341 C2H5+OH=C2H4+H2O A 0.062 1.07 3 2.99
123 342 C2H5+OH=CH2OH+CH3 A 0.054 1.061 3 2.99
124 343 C2H5+O2=C2H4+HO2 A 0.123 1.089 2 1.89
125 349 C2H5+H(+M)=C2H6(+M) A 0.091 1.065 2 1.99
126 350 C2H6+H=C2H5+H2 A 0.234 1.082 1.4 1.37
127 351 C2H6+O=C2H5+OH A -0.187 0.878 2 1.96
128 354 C2H6+HO2=C2H5+H2O2 A 0.039 1.028 2 1.94
129 357 C2H6+CH3=C2H5+CH4 A -0.103 0.931 2 1.96
130 358 CH3CHOH=CH3CHO+H A 0.149 1.147 2.5 2.42
131 359 CH3CHOH=C2H3OH+H A 0.149 1.147 2.5 2.4
132 361 CH3CHOH+H=CH3CHO+H2 A -0.151 0.847 3 2.9
133 364 CH3CHOH+O2=CH3CHO+HO2 A 0.063 1.071 3 2.85
134 365 CH3CHOH+OH=CH3CHO+H2O A -0.04 0.946 4 3.96
135 367 CH3+CH3CHOH=CH3CHO+CH4 A -0.117 0.851 4 3.86
136 369 C2H4OH+H=C2H3OH+H2 A -0.05 0.947 3 2.99
137 373 C2H4OH+O2=C2H3OH+HO2 A -0.067 0.929 3 2.93
138 378 C2H5OH(+M)=C2H4+H2O(+M) A 0.093 1.107 3 2.92
139 380 CH2OH+CH3(+M)=C2H5OH(+M) A 0.217 1.269 3 2.04
140 381 C2H5OH+H=CH3CHOH+H2 A -0.099 0.934 2 1.95
141 392 C2H5OH+HO2=CH3CHOH+H2O2 A -0.008 0.992 3 2.71
142 423 C3H3+O2=CH2CO+HCO A 0.053 1.038 2 1.84
143 424 C3H3+OH=C2H3+HCO A 0.339 1.727 5 3.75
144 425 C3H3+OH=C2H4+CO A -0.11 0.838 5 4.84
145 426 C3H3+HO2=>C2H3+CO+OH A 0.276 1.559 5 4.18
146 427 C3H3+HO2=O2+PC3H4 A 0.219 1.423 5 3.17
147 428 C3H3+HO2=AC3H4+O2 A -0.196 0.73 5 3.24
148 433 C3H3+H=AC3H4 A -0.013 0.985 3 2.83
149 435 C2H4+CH=AC3H4+H A 0.134 1.241 5 4.94
150 436 AC3H4+H=C3H3+H2 A -0.078 0.882 5 4.83
151 444 AC3H4+CH3=C3H3+CH4 A -0.188 0.878 2 1.95
152 448 AC3H4=PC3H4 A 0.125 1.147 3 2.96
153 449 C3H3+H=PC3H4 A 0.04 1.028 2 1.93
154 450 C2H4+CH=H+PC3H4 A 0.146 1.265 5 4.94
155 451 H+PC3H4=AC3H4+H A 0.078 1.089 3 2.98
156 453 C2H2+CH3=H+PC3H4 A -0.145 0.905 2 1.93
157 455 O+PC3H4=CH3+HCCO A 0.046 1.052 3 2.99
158 456 O+PC3H4=C2H4+CO A -0.101 0.895 3 2.99
159 460 HO2+PC3H4=C3H3+H2O2 A 0.064 1.073 3 2.96
160 466 C3H3+OH=>C2H3CHO A -0.037 0.943 5 4.98
161 469 C2H3CHO+H=C2H4+HCO A 0.048 1.081 5 4.92
162 477 C2H3CHO+CH3=>C2H3+CH4+CO A 0.072 1.123 5 4.95
163 484 AC3H4+H=C3H5 A 0.081 1.094 3 2.59
164 486 C2H3+CH3=C3H5+H A -0.013 0.986 3 2.82
165 487 C2H4+CH2=C3H5+H A 0.411 1.937 5 4.58
166 489 C2H3+C2H5=C3H5+CH3 A 0.037 1.062 5 4.98
167 497 C3H5+HO2=>C2H3CHO+H+OH A 0.191 1.234 3 2.46
168 512 CH3CCH2+OH=AC3H4+H2O A -0.034 0.946 5 5
169 519 C2H3+CH3(+M)=C3H6(+M) A 0.143 1.17 3 2.8
170 520 C3H5+H(+M)=C3H6(+M) A -0.062 0.934 3 2.14
171 523 C3H6+H=C3H5+H2 A 0.024 1.017 2 1.9
172 525 C3H6+H=C2H4+CH3 A -0.003 0.997 3 2.34
173 531 C3H6+O2=C3H5+HO2 A 0.06 1.042 2 1.85
174 532 C3H6+OH=C3H5+H2O A -0.025 0.983 2 1.88
175 537 C3H6+CH3=C3H5+CH4 A -0.057 0.912 5 4.8
176 552 C3H6+H=IC3H7 A -0.025 0.973 3 2.8
177 557 IC3H7+O2=C3H6+HO2 A 0.159 1.157 2.5 2.46
178 563 C2H4+CH3=NC3H7 A 0.142 1.169 3 2.88
179 575 CH3COCH3=CH3+CH3CO A -0.029 0.974 2.5 2
180 577 CH3COCH3+H=CH3COCH2+H2 A 0.117 1.113 2.5 2.24
181 579 CH3COCH2+O2=>CH2CO+CH2O+OH A 0.15 1.179 3 2.92
182 580 CH3COCH3+O2=CH3COCH2+HO2 A 0.156 1.285 5 4.86
183 582 CH3COCH3+HO2=CH3COCH2+H2O2 A 0.131 1.234 5 4.87
184 586 CH2CO+CH3(+M)=CH3COCH2(+M) A -0.192 0.734 5 4.64
185 597 C2H5CHO+O2=>C2H5+CO+HO2 A -0.036 0.944 5 5
186 610 C3H8(+M)=C2H5+CH3(+M) A 0.211 1.158 2 1.75
187 611 H+NC3H7=C3H8 A -0.128 0.814 5 4.76
188 612 H+IC3H7=C3H8 A -0.107 0.842 5 4.81
189 613 C3H8+H=H2+IC3H7 A -0.267 0.746 3 2.44
190 614 C3H8+H=H2+NC3H7 A -0.174 0.826 3 2.27
191 620 C3H8+OH=H2O+IC3H7 A -0.152 0.9 2 1.95
192 670 IC3H7O2=>CH2CHO+CH3+OH A -0.052 0.92 5 4.27
193 691 C4H2+O=H2C4O A -0.123 0.918 2 1.99
194 715 H+IC4H3=C4H2+H2 A -0.116 0.829 5 4.72
195 719 HO2+IC4H3=>H2CC+HCCO+OH A 0.042 1.071 5 4.92
196 720 CH3+IC4H3=C4H2+CH4 A -0.113 0.834 5 4.89
197 721 CH4+IC4H3=C4H4+CH3 A 0.044 1.073 5 4.12
198 726 C2H2+C2H3=C4H4+H A 0.054 1.062 3 2.99
199 735 C4H4+H(+M)=NC4H5(+M) A -0.069 0.895 5 4.86
200 742 NC4H5+O2=CH2CHCHCHO+O A 0.186 1.35 5 4.7
201 743 NC4H5+O2=C2H3CHO+HCO A -0.116 0.83 5 4.48
202 751 C4H4+H(+M)=IC4H5(+M) A 0.322 1.678 5 4.26
203 755 IC4H5+O=C2H3+CH2CO A -0.042 0.935 5 5
204 762 CH3+IC4H5=C4H4+CH4 A -0.035 0.946 5 4.98
205 763 C4H5-2=IC4H5 A -0.115 0.831 5 4.87
206 764 C4H5-2+H=C3H3+CH3 A -0.052 0.93 4 3.96
207 769 2C2H3=C4H6 A 0.049 1.07 4 3.99
208 770 C2H4+H2CC=C4H6 A 0.282 1.573 5 4.47
209 775 C4H6+H=H2+NC4H5 A 0.069 1.117 5 4.72
210 776 C4H6+H=H2+IC4H5 A -0.174 0.756 5 4.47
211 778 C4H6+H=AC3H4+CH3 A -0.04 0.937 5 4.97
212 779 C2H3+C2H4=C4H6+H A 0.237 1.178 2 1.91
213 780 C4H6+O=NC4H5+OH A 0.055 1.092 5 4.97
214 784 C4H6+OH=H2O+NC4H5 A 0.145 1.173 3 2.85
215 785 C4H6+OH=H2O+IC4H5 A -0.232 0.688 5 4.38
216 786 C4H6+HO2=C2H3COCH3+OH A 0.112 1.131 3 2.97
217 789 C4H6+CH3=CH4+NC4H5 A 0.081 1.093 3 2.97
218 798 C3H3+CH3=C4H612 A 0.04 1.057 4 3.97
219 814 C4H6-2=C4H6 A -0.072 0.924 3 2.99
220 842 C4H6+H=C4H7 A -0.046 0.951 3 2.54
221 843 C4H7+H=C3H5+CH3 A 0.028 1.046 5 4
222 847 C4H7+O2=C4H6+HO2 A -0.333 0.585 5 3.48
223 848 C4H7+HO2=>C3H5+CH2O+OH A 0.082 1.141 5 4.81
224 850 C4H7+CH3=C4H6+CH4 A 0.062 1.105 5 4.92
225 851 AC3H4+CH3(+M)=IC4H7(+M) A 0.283 1.481 4 3.64
226 855 IC4H7+O=CH2O+CH3CCH2 A 0.031 1.074 10 9.95
227 857 IC4H7+O2=>AC3H4+CH2O+OH A -0.116 0.83 5 4.57
228 858 HO2+IC4H7=CH2O+CH3CCH2+OH A -0.098 0.799 10 8.13
229 868 C3H5+CH3=C4H81 A 0.094 1.109 3 2.7
230 871 C4H81+H=C3H6+CH3 A 0.214 1.412 5 3.79
231 885 C4H82+H=C3H6+CH3 A 0.065 1.11 5 4.75
232 892 C4H82+CH3=C4H7+CH4 A 0.07 1.08 3 2.92
233 893 H+IC4H7=IC4H8 A -0.039 0.958 3 2.64
234 895 CH3+CH3CCH2=IC4H8 A 0.096 1.111 3 2.72
235 896 H+IC4H8=H2+IC4H7 A 0.004 1.005 3 2.78
236 898 H+IC4H8=C3H6+CH3 A -0.022 0.976 3 2.61
237 900 IC4H8+O=HCO+IC3H7 A 0.057 1.065 3 2.97
238 903 IC4H8+OH=H2O+IC4H7 A -0.126 0.871 3 2.89
239 905 IC4H8+O2=HO2+IC4H7 A -0.28 0.735 3 2.44
240 910 CH3+IC4H8=CH4+IC4H7 A -0.246 0.764 3 2.39
241 912 IC4H8=C4H81 A -0.507 0.442 5 3.3
242 913 IC4H8=C4H82 A -0.654 0.349 5 2.98
243 922 HO2+NC4H9=>CH2O+NC3H7+OH A -0.039 0.939 5 4.98
244 925 C4H81+H(+M)=SC4H9(+M) A 0.058 1.065 3 2.99
245 963 CH3+NC3H7(+M)=C4H10(+M) A 0.121 1.087 2 1.98
246 964 2C2H5(+M)=C4H10(+M) A 0.28 1.214 2 1.93
247 966 C4H10+H=H2+SC4H9 A -0.573 0.672 2 1.73
248 967 C4H10+O=NC4H9+OH A 0.046 1.052 3 2.98
249 968 C4H10+O=OH+SC4H9 A -0.074 0.922 3 2.96
250 969 C4H10+OH=H2O+NC4H9 A 0.081 1.093 3 2.87
251 970 C4H10+OH=H2O+SC4H9 A -0.291 0.726 3 2.75
252 974 C4H10+HO2=H2O2+SC4H9 A 0.065 1.074 3 2.97
253 975 C4H10+CH3=CH4+NC4H9 A 0.195 1.239 3 2.9
254 976 C4H10+CH3=CH4+SC4H9 A -0.074 0.922 3 2.99
255 979 CH3+IC3H7(+M)=IC4H10(+M) A 0.108 1.078 2 1.92
256 980 H+IC4H10=H2+IC4H9 A -0.211 0.793 3 2.64
257 981 H+IC4H10=H2+TC4H9 A -0.116 0.881 3 2.89
258 984 IC4H10+OH=H2O+IC4H9 A -0.053 0.944 3 2.97

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