期刊
COMBUSTION AND FLAME
卷 183, 期 -, 页码 358-371出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.combustflame.2017.05.018
关键词
Cyclopentane; Detailed mechanism; Computational kinetics; Pressure-dependent rate constants
类别
资金
- King Abdullah University of Science and Technology (KAUST)
- Saudi Aramco under the FUELCOM program
- KAUST
- U.S. Department of Energy, Vehicle Technologies Office
- U.S. Department of Energy by Lawrence Livermore National Laboratories [DE-AC52-07NA27344]
Cycloalkanes are significant constituents of conventional fossil fuels, in which they are one of the main contributors to soot formation, but also significantly influence the ignition characteristics below 900K. This paper discusses the development of a detailed high- and low-temperature oxidation mechanism for cyclopentane, which is an important archetypical cycloalkane. The differences between cyclic and non cyclic alkane chemistry, and thus the inapplicability of acyclic alkane analogies, required the detailed theoretical investigation of the kinetics of important cyclopentane oxidation reactions as part of the mechanism development. The cyclopentyl +O-2 reaction was investigated at the UCCSD(T)-F12a/cc-pVTZF12//1\1106-2X/6-311++G(d,p) level of theory in a time-dependent master equation framework. Comparisons with analogous cyclohexane or non-cyclic alkane reactions are presented. Our study suggests that beyond accurate quantum chemistry the inclusion of pressure dependence and especially that of formally direct kinetics is crucial even at pressures relevant for practical application. (C) 2017 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据