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学科主题物理化学
Thermal rate constants of the pyrolysis of n-Heptane
Ding, Junxia; Zhang, Liang; Han, Keli; Han KL(韩克利)
关键词N-heptane Pyrolysis Rate Coefficients Rrkm
刊名COMBUSTION AND FLAME
2011-12-01
ISSN待补充
DOI10.1016/j.combustflame.2011.04.015
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
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
英文摘要Thermal rate constants of the pyrolysis of n-Heptane; 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.
语种英语
WOS记录号WOS:000297567800003
引用统计
被引频次:24[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/115394
专题中国科学院大连化学物理研究所
通讯作者Han KL(韩克利)
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,et al. 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,&韩克利.(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.
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