Thermal rate constants of the pyrolysis of n-Heptane

	Thermal rate constants of the pyrolysis of n-Heptane
	Ding, Junxia; Zhang, Liang; Han, Keli
刊名	combustion and flame
	2011-12-01
卷号	158 期号:12 页码:2314-2324
关键词	n-Heptane Pyrolysis Rate coefficients RRKM
ISSN号	待补充
通讯作者	韩克利
产权排序	1,1
中文摘要	thermal rate constants of the pyrolysis of n-heptane
英文摘要	rate coefficients for straight chain alkane and free radical decomposition are important in combustion process. this work reports a theoretical study of the pyrolysis of n-heptane. the barrier heights of the c-c fission reaction, beta-scission reaction and h-atom abstraction reaction, as well as geometrical parameters of the reactants, products, and transition states involved in the decomposition of n-heptane have been calculated at the ccsd(t)/6-311g(d,p)//b3lyp/6-311g(d,p) level. the temperature-dependent rate constants for individual reaction have been obtained in the temperature range of 200-3000 k using variational transition state theory and rice-ramsperger-kassel-marcus theory. the pressure dependence rate constants have been treated by one-dimensional master equation calculations at different pressure as well as high-pressure limit. in order to facilitate the use of the reaction rate constants for chemical kinetics modeling, all of the individual rate constants were fitted to a modified three-parameter arrhenius expression: k(t) = at(n) exp(-e(b)/rt) at various pressures. some of the predicted rate constants are in reasonable agreement with the available experimental and previous theoretical results. the pyrolysis mechanism and rrkm-based rate constants presented in this paper may be used in high accuracy combustion modeling. (c) 2011 the combustion institute. published by elsevier inc. all rights reserved.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences ; technology
类目[WOS]	thermodynamics ; energy & fuels ; engineering, multidisciplinary ; engineering, chemical ; engineering, mechanical
研究领域[WOS]	thermodynamics ; energy & fuels ; engineering
关键词[WOS]	density-functional thermochemistry ; reaction coordinate ; transition-states ; normal-hexane ; reaction-mechanisms ; elevated pressures ; free-radicals ; bond-length ; decomposition ; dissociation
收录类别	SCI
语种	英语
WOS记录号	WOS:000297567800003
公开日期	2012-07-09
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/115394]
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	Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China
推荐引用方式 GB/T 7714	Ding, Junxia,Zhang, Liang,Han, Keli. Thermal rate constants of the pyrolysis of n-Heptane[J]. combustion and flame,2011,158(12):2314-2324.
APA	Ding, Junxia,Zhang, Liang,&Han, Keli.(2011).Thermal rate constants of the pyrolysis of n-Heptane.combustion and flame,158(12),2314-2324.
MLA	Ding, Junxia,et al."Thermal rate constants of the pyrolysis of n-Heptane".combustion and flame 158.12(2011):2314-2324.