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题名: A Reactive Molecular Dynamics Study of n-Heptane Pyrolysis at High Temperature
作者: Ding, Junxia1, 2;  Zhang, Liang1, 2;  Zhang, Yan1, 2;  Han, Ke-Li1, 2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2013-04-25
DOI: 10.1021/jp311498u
卷: 117, 期:16, 页:3266-3278
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: n-Heptane is the most important straight chain paraffin in the fossil-fuel industry. In this work, pyrolysis of n-heptane at high temperature is investigated by a series of ReaxFF based reactive molecular dynamic simulations. The pyrolysis correlated intermediate reactions, important product/intermediate distributions, and corresponding kinetics behaviors are systematically analyzed at atomistic level. The results indicate that the entire pyrolysis process is radical-dominated. The unimolecular dissociation is the main pathway of n-heptane decomposition. Initiation of the decomposition is mainly through C-C bond fission. Central C-C bonds would dissociate prior to the terminal ones. Besides, the Rice-Kossiakoff theory is proved for the pyrolysis of n-heptane at the atomistic level. To give a better description of the pyrolysis behavior, some alkane related intermolecular reactions should be considered in the mechanism. The apparent activation energy extracted from the present simulations is 43.02-54.49 kcal/mol in the temperature range 2400-3000 K, which is reasonably consistent with the experimental results.
关键词[WOS]: JET-STIRRED REACTOR ;  CHEMICAL KINETIC-MODELS ;  HIGH-PRESSURE OXIDATION ;  FORCE-FIELD ;  THERMAL-DECOMPOSITION ;  REACTION-MECHANISM ;  HYDROCARBON OXIDATION ;  FREE-RADICALS ;  LIQUID FUELS ;  DIESEL FUEL
语种: 英语
WOS记录号: WOS:000318211400003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137890
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Ding, Junxia,Zhang, Liang,Zhang, Yan,et al. A Reactive Molecular Dynamics Study of n-Heptane Pyrolysis at High Temperature[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(16):3266-3278.
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