Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane
文献类型：期刊论文
| 作者 | Liu, Yalan1,2; Ding, Junxia2; Han, Ke-Li2 |
| 刊名 | FUEL
 |
| 出版日期 | 2018-04-01 |
| 卷号 | 217页码:185-192 |
| ISSN号 | 0016-2361 |
| 关键词 | Methylcyclohexane Pyrolysis Intermediate Reactions Kinetic Behavior |
| DOI | 10.1016/j.fuel.2017.12.055 |
| 文献子类 | Article |
| 英文摘要 | To better understand the initiation and intermediate reaction mechanisms associated with the high-temperature pyrolysis of methylcyclohexane (MCH), the dissociation of MCH is investigated using reactive molecular dynamics (RMD) and density functional theory (DFT) calculations. It is observed that the pyrolysis of MCH is initiated by four types of reaction channels. The initiation of the decomposition is mainly through the C-C bond homolysis of the six-membered ring, leading to ring opening and the formation of C7H14 diradicals. Subsequently, the biradicals undergo successive decomposition by the beta-scission of the C-C bonds to form ethylene. Furthermore, to provide a detailed description of the pyrolysis behavior of MCH, the distributions of key products, intermediate reactions and corresponding kinetic behavior are systematically analyzed at the atomic level. The apparent activation energy extracted from the RMD simulations is 263.60 kJ/mol at temperatures from 2300 K to 3100 K, which is reasonably consistent with the experimental results. |
| WOS关键词 | REACTIVE FORCE-FIELD ; THERMAL-DECOMPOSITION ; REAXFF ; COMBUSTION ; OXIDATION ; KINETICS ; MECHANISM ; PATHWAYS ; PRESSURE ; METHANE |
| WOS研究方向 | Energy & Fuels ; Engineering |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCI LTD |
| WOS记录号 | WOS:000427818900021 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168878]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Han, Ke-Li |
| 作者单位 | 1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Yalan,Ding, Junxia,Han, Ke-Li. Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane[J]. FUEL,2018,217:185-192. |
| APA | Liu, Yalan,Ding, Junxia,&Han, Ke-Li.(2018).Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane.FUEL,217,185-192. |
| MLA | Liu, Yalan,et al."Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane".FUEL 217(2018):185-192. |
入库方式： OAI收割
来源：大连化学物理研究所
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