Journal
PROCEEDINGS OF THE COMBUSTION INSTITUTE
Volume 36, Issue 1, Pages 469-477Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.proci.2016.05.036
Keywords
Cyclopentane; Jet stirred rector; Species profiles; Modeling
Funding
- King Abdullah University of Science and Technology (KAUST)
- Saudi Aramco under FUELCOM program
- KAUST
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences
- National Nuclear Security Administration [DE-AC04-94AL85000]
- 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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This study is concerned with the identification and quantification of species generated during the combustion of cyclopentane in a jet stirred reactor (JSR). Experiments were carried out for temperatures between 740 and 1250 K, equivalence ratios from 0.5 to 3.0, and at an operating pressure of 10 atm. The fuel con-centration was kept at 0.1% and the residence time of the fuel/O-2/N-2 mixture was maintained at 0.7 s. The reactant, product, and intermediate species concentration profiles were measured using gas chromatography and Fourier transform infrared spectroscopy. The concentration profiles of cyclopentane indicate inhibition of reactivity between 850-1000 K for phi = 2.0 and phi = 3.0. This behavior is interesting, as it has not been observed previously for other fuel molecules, cyclic or non-cyclic. A kinetic model including both low-and high-temperature reaction pathways was developed and used to simulate the JSR experiments. The pressuredependent rate coefficients of all relevant reactions lying on the PES of cyclopentyl + O-2, as well as the C-C and C-H scission reactions of the cyclopentyl radical were calculated at the UCCSD(T)-F12b/cc-pVTZ-F12//M06-2X/6-311 ++ G(d, p) level of theory. The simulations reproduced the unique reactivity trend of cyclopentane and the measured concentration profiles of intermediate and product species. Sensitivity and reaction path analyses indicate that this reactivity trend may be attributed to differences in the reactivity of allyl radical at different conditions, and it is highly sensitive to the C-C/C-H scission branching ratio of the cyclopentyl radical decomposition. (C) 2016 by The Combustion Institute. Published by Elsevier Inc.
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