Chem. J. Chinese Universities ›› 2022, Vol. 43 ›› Issue (4): 20210834.doi: 10.7503/cjcu20210834
• Physical Chemistry • Previous Articles Next Articles
LIU Jiaxin, MIN Jie, XU Huajie, REN Haisheng, TAN Ningxin()
Received:
2021-12-15
Online:
2022-04-10
Published:
2022-02-12
Contact:
TAN Ningxin
E-mail:tanningxin@scu.edu.cn
Supported by:
CLC Number:
TrendMD:
LIU Jiaxin, MIN Jie, XU Huajie, REN Haisheng, TAN Ningxin. Interaction Between Produced Radicals During Ethylene Combustion and Nitrogen Molecules Based on Reaxff Molecular Dynamics Simulation[J]. Chem. J. Chinese Universities, 2022, 43(4): 20210834.
Reaction | t/ps | Reaction | t/ps |
---|---|---|---|
CH2+N2→CH2N2 | 0.92 | C2H3+N2→C2H3N2 | 3.36 |
CHO+N2→CHON2 | 1.94 | C2H+N2→C2HN2 | 15.18 |
CH3+N2→CH3N2 | 2.14 | C2O+N2→C2ON2 | 16.70 |
CH+N2→CHN2 | 73.00 | C2H5+N2→C2H5N2 | 42.02 |
C2+N2→C2N2 | 1.78 |
Table 1 Main elementary reactions for radicals with N2 at 3200 K*
Reaction | t/ps | Reaction | t/ps |
---|---|---|---|
CH2+N2→CH2N2 | 0.92 | C2H3+N2→C2H3N2 | 3.36 |
CHO+N2→CHON2 | 1.94 | C2H+N2→C2HN2 | 15.18 |
CH3+N2→CH3N2 | 2.14 | C2O+N2→C2ON2 | 16.70 |
CH+N2→CHN2 | 73.00 | C2H5+N2→C2H5N2 | 42.02 |
C2+N2→C2N2 | 1.78 |
Radical(number) | Number | |||||
---|---|---|---|---|---|---|
N2 | O2 | O | H | HO2 | HO | |
CH3(208) | 1773 | 468 | 2 | 7 | 2 | 1 |
CH2(236) | 1771 | 432 | 15 | 10 | 11 | 13 |
CH(236) | 1771 | 432 | 15 | 10 | 11 | 13 |
CHO(233) | 1772 | 431 | 19 | 9 | 12 | 15 |
C2H5(221) | 1771 | 457 | 5 | 14 | 5 | 6 |
C2H3(218) | 1772 | 463 | 5 | 11 | 1 | 7 |
C2H(214) | 1772 | 462 | 6 | 14 | 1 | 5 |
C2(214) | 1772 | 462 | 6 | 14 | 1 | 5 |
C2O(240) | 1773 | 417 | 6 | 12 | 16 | 16 |
Table 2 Numbers of C1, C2, O, H, OH, HO2 radicals and O2, N2 molecules for nine reaction systems
Radical(number) | Number | |||||
---|---|---|---|---|---|---|
N2 | O2 | O | H | HO2 | HO | |
CH3(208) | 1773 | 468 | 2 | 7 | 2 | 1 |
CH2(236) | 1771 | 432 | 15 | 10 | 11 | 13 |
CH(236) | 1771 | 432 | 15 | 10 | 11 | 13 |
CHO(233) | 1772 | 431 | 19 | 9 | 12 | 15 |
C2H5(221) | 1771 | 457 | 5 | 14 | 5 | 6 |
C2H3(218) | 1772 | 463 | 5 | 11 | 1 | 7 |
C2H(214) | 1772 | 462 | 6 | 14 | 1 | 5 |
C2(214) | 1772 | 462 | 6 | 14 | 1 | 5 |
C2O(240) | 1773 | 417 | 6 | 12 | 16 | 16 |
C1 radical | Number | C2 radical | Number | ||||||
---|---|---|---|---|---|---|---|---|---|
CO | CO2 | H2O | NO | CO | CO2 | H2O | NO | ||
CH3 | 86 | 115 | 245 | 6 | C2H5 | 359 | 40 | 450 | 0 |
CH2 | 98 | 132 | 193 | 8 | C2H3 | 281 | 131 | 273 | 1 |
CH | 102 | 131 | 89 | 13 | C2H | 239 | 174 | 72 | 12 |
CHO | 81 | 149 | 81 | 7 | C2 | 277 | 141 | 1 | 14 |
C2O | 187 | 202 | 8 | 10 |
Table 3 Numbers of CO, CO2, H2O and NO at 500 ps for nine reaction systems
C1 radical | Number | C2 radical | Number | ||||||
---|---|---|---|---|---|---|---|---|---|
CO | CO2 | H2O | NO | CO | CO2 | H2O | NO | ||
CH3 | 86 | 115 | 245 | 6 | C2H5 | 359 | 40 | 450 | 0 |
CH2 | 98 | 132 | 193 | 8 | C2H3 | 281 | 131 | 273 | 1 |
CH | 102 | 131 | 89 | 13 | C2H | 239 | 174 | 72 | 12 |
CHO | 81 | 149 | 81 | 7 | C2 | 277 | 141 | 1 | 14 |
C2O | 187 | 202 | 8 | 10 |
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