Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High Temperature

	Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High Temperature
	Ding, Jun-xia; He, Guo-zhong; Zhang, Liang
刊名	chinese journal of chemical physics
	2013-06-01
卷号	26 期号:3 页码:329-336
关键词	n-Heptane Pyrolysis Temperature effect ReaxFF
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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000321989300012
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/137726]
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
作者单位	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	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.
APA	Ding, Jun-xia,He, Guo-zhong,&Zhang, Liang.(2013).Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High Temperature.chinese journal of chemical physics,26(3),329-336.
MLA	Ding, Jun-xia,et al."Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High Temperature".chinese journal of chemical physics 26.3(2013):329-336.