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学科主题: 物理化学
题名: Thermal rate constants of the pyrolysis of n-Heptane
作者: Ding, Junxia1;  Zhang, Liang1;  Han, Keli1
通讯作者: 韩克利
关键词: n-Heptane ;  Pyrolysis ;  Rate coefficients ;  RRKM
刊名: COMBUSTION AND FLAME
发表日期: 2011-12-01
DOI: 10.1016/j.combustflame.2011.04.015
卷: 158, 期:12, 页:2314-2324
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Thermodynamics ;  Energy & Fuels ;  Engineering, Multidisciplinary ;  Engineering, Chemical ;  Engineering, Mechanical
摘要: Thermal rate constants of the pyrolysis of n-Heptane
研究领域[WOS]: Thermodynamics ;  Energy & Fuels ;  Engineering
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.
关键词[WOS]: DENSITY-FUNCTIONAL THERMOCHEMISTRY ;  REACTION COORDINATE ;  TRANSITION-STATES ;  NORMAL-HEXANE ;  REACTION-MECHANISMS ;  ELEVATED PRESSURES ;  FREE-RADICALS ;  BOND-LENGTH ;  DECOMPOSITION ;  DISSOCIATION
语种: 英语
WOS记录号: WOS:000297567800003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115394
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.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China

Recommended Citation:
Ding, Junxia,Zhang, Liang,Han, Keli. Thermal rate constants of the pyrolysis of n-Heptane[J]. COMBUSTION AND FLAME,2011,158(12):2314-2324.
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