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题名: Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High Temperature
作者: Ding, Jun-xia1;  He, Guo-zhong1;  Zhang, Liang1
关键词: n-Heptane ;  Pyrolysis ;  Temperature effect ;  ReaxFF
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-06-01
DOI: 10.1063/1674-0068/26/03/329-336
卷: 26, 期:3, 页:329-336
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: n-Heptane is the most important straight chain paraffin in the fossil-fuel industry. In this work, pyrolysis behavior of n-heptane at high temperature is investigated by a series of ReaxFF based reactive molecular dynamics simulations. Temperature effects on the n-heptane pyrolysis and related products distributions have been detailedly analyzed. The simulation results indicate that the temperature effect is characterized in stages. High temperature can accelerate the decomposition of n-heptane, but the influence becomes small after it reaches a certain level. According to the different reaction behaviors, pyrolysis of n-heptane could be divided into three stages. The variation trends of the mass fraction evolution of ethylene (C2H4), C-3, and C-4 calculated from reactive molecular dynamics simulations are in good agreement with the previous experimental results. The apparent activation energy extracted from the first-order kinetic analysis is 53.96 kcal/mol and a pre-exponential factor is 55.34x10(13) s(-1), which is reasonably consistent with the experimental results.
关键词[WOS]: REACTIVE FORCE-FIELD ;  MOLECULAR-DYNAMICS SIMULATIONS ;  JET-STIRRED REACTOR ;  DENSITY-FUNCTIONAL THEORY ;  CHEMICAL KINETIC-MODELS ;  HIGH-PRESSURE OXIDATION ;  MALLEE WOODY BIOMASS ;  THERMAL-DECOMPOSITION ;  REACTION-MECHANISM ;  FREE-RADICALS
语种: 英语
WOS记录号: WOS:000321989300012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137726
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

Recommended Citation:
Ding, Jun-xia,He, Guo-zhong,Zhang, Liang. Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High Temperature[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2013,26(3):329-336.
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