CIESC Journal ›› 2023, Vol. 74 ›› Issue (8): 3242-3255.DOI: 10.11949/0438-1157.20230426
• Thermodynamics • Previous Articles Next Articles
Linzheng WANG1(), Yubing LU2, Ruizhi ZHANG1(), Yonghao LUO1
Received:
2023-04-28
Revised:
2023-07-12
Online:
2023-10-18
Published:
2023-08-25
Contact:
Ruizhi ZHANG
通讯作者:
张睿智
作者简介:
汪林正(1997—),男,博士研究生,wlz1997@sjtu.edu.cn
基金资助:
CLC Number:
Linzheng WANG, Yubing LU, Ruizhi ZHANG, Yonghao LUO. Analysis on thermal oxidation characteristics of VOCs based on molecular dynamics simulation[J]. CIESC Journal, 2023, 74(8): 3242-3255.
汪林正, 陆俞冰, 张睿智, 罗永浩. 基于分子动力学模拟的VOCs热氧化特性分析[J]. 化工学报, 2023, 74(8): 3242-3255.
No. | Reaction | A/s-1 | Ea/(kJ/mol) | R2 |
---|---|---|---|---|
1 | 5.170 | 482.014 | 0.964 | |
2 | 5.132 | 171.104 | 0.973 | |
3 | 1.589 | 390.233 | 0.988 | |
4 | 1.266 | 183.197 | 0.957 | |
5 | 3.752 | 299.918 | 0.989 | |
6 | 2.061 | 134.870 | 0.961 |
Table 1 MD simulation VOCs conversion reaction
No. | Reaction | A/s-1 | Ea/(kJ/mol) | R2 |
---|---|---|---|---|
1 | 5.170 | 482.014 | 0.964 | |
2 | 5.132 | 171.104 | 0.973 | |
3 | 1.589 | 390.233 | 0.988 | |
4 | 1.266 | 183.197 | 0.957 | |
5 | 3.752 | 299.918 | 0.989 | |
6 | 2.061 | 134.870 | 0.961 |
Reaction | ReaxFF | Experiment | ||||||
---|---|---|---|---|---|---|---|---|
Condition | A/s-1 | Ea/(kcal/mol) | Ref. | Condition | A/s-1 | Ea/(kcal/mol) | Ref. | |
toluene pyrolysis | 0.2 g/cm3, 2000—2600 K | 2.8×1017 | 95.71 | [ | shock tube, 10 atm | 1.0×1016 | 97.00 | [ |
0.1 g/cm3, 2200—2600 K | 1.589 | 93.27 | this work | shock tube, 1.5 bar | 2.7×1016 | 97.88 | [ | |
toluene oxidation | 0.2 g/cm3, 2500—3000 K, equivalence ratio: 2 | — | 64.63 | [ | shock tube, 1.95—8.85 atm, 1339—1797 K, toluene: 0.5%—1.5%,O2: 4.48%—13.45% | — | 55.09 | [ |
0.1 g/cm3, 2200—2600 K, O2: 90%(volume ratio) | 1.266 | 43.76 | this work | shock tube, 1.5—5.0 atm, 1400—2000 K, equivalence ratio: 0.5~1.875 | — | 55.24 | [ |
Table 2 Comparison of kinetic parameters of the pyrolysis and oxidation of toluene from MD modeling and experiments
Reaction | ReaxFF | Experiment | ||||||
---|---|---|---|---|---|---|---|---|
Condition | A/s-1 | Ea/(kcal/mol) | Ref. | Condition | A/s-1 | Ea/(kcal/mol) | Ref. | |
toluene pyrolysis | 0.2 g/cm3, 2000—2600 K | 2.8×1017 | 95.71 | [ | shock tube, 10 atm | 1.0×1016 | 97.00 | [ |
0.1 g/cm3, 2200—2600 K | 1.589 | 93.27 | this work | shock tube, 1.5 bar | 2.7×1016 | 97.88 | [ | |
toluene oxidation | 0.2 g/cm3, 2500—3000 K, equivalence ratio: 2 | — | 64.63 | [ | shock tube, 1.95—8.85 atm, 1339—1797 K, toluene: 0.5%—1.5%,O2: 4.48%—13.45% | — | 55.09 | [ |
0.1 g/cm3, 2200—2600 K, O2: 90%(volume ratio) | 1.266 | 43.76 | this work | shock tube, 1.5—5.0 atm, 1400—2000 K, equivalence ratio: 0.5~1.875 | — | 55.24 | [ |
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