Journal
COMBUSTION AND FLAME
Volume 183, Issue -, Pages 358-371Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.combustflame.2017.05.018
Keywords
Cyclopentane; Detailed mechanism; Computational kinetics; Pressure-dependent rate constants
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Funding
- 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]
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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.
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