A comprehensive experimental and modeling study of iso-pentanol combustion

Sarathy, Mani; Park, Sungwoo; Weber, Bryan W.; Wang, Weijing; Veloo, Peter S.; Davis, Alexander; Togbé, Casimir; Westbrook, Charles K.; Park, Okjoo; Dayma, Guillaume; Luo, Zhaoyu; Oehlschlaeger, Matthew A.; Egolfopoulos, Fokion N.; Lu, Tianfeng; Pitz, William J.; Sung, Chihjen; Dagaut, P.

Abstract

Biofuels are considered as potentially attractive alternative fuels that can reduce greenhouse gas and pollutant emissions. iso-Pentanol is one of several next-generation biofuels that can be used as an alternative fuel in combustion engines. In the present study, new experimental data for iso-pentanol in shock tube, rapid compression machine, jet stirred reactor, and counterflow diffusion flame are presented. Shock tube ignition delay times were measured for iso-pentanol/air mixtures at three equivalence ratios, temperatures ranging from 819 to 1252. K, and at nominal pressures near 40 and 60. bar. Jet stirred reactor experiments are reported at 5. atm and five equivalence ratios. Rapid compression machine ignition delay data was obtained near 40. bar, for three equivalence ratios, and temperatures below 800. K. Laminar flame speed data and non-premixed extinction strain rates were obtained using the counterflow configuration. A detailed chemical kinetic model for iso-pentanol oxidation was developed including high- and low-temperature chemistry for a better understanding of the combustion characteristics of higher alcohols. First, bond dissociation energies were calculated using ab initio methods, and the proposed rate constants were based on a previously presented model for butanol isomers and n-pentanol. The model was validated against new and existing experimental data at pressures of 1-60. atm, temperatures of 650-1500. K, equivalence ratios of 0.25-4.0, and covering both premixed and non-premixed environments. The method of direct relation graph (DRG) with expert knowledge (DRGX) was employed to eliminate unimportant species and reactions in the detailed mechanism, and the resulting skeletal mechanism was used to predict non-premixed flames. In addition, reaction path and temperature A-factor sensitivity analyses were conducted for identifying key reactions at various combustion conditions. © 2013 The Combustion Institute.

Citation

Mani Sarathy, S., Park, S., Weber, B. W., Wang, W., Veloo, P. S., Davis, A. C., … Dagaut, P. (2013). A comprehensive experimental and modeling study of iso-pentanol combustion. Combustion and Flame, 160(12), 2712–2728. doi:10.1016/j.combustflame.2013.06.022

Sponsors

We are grateful to the authors of [10], Taku Tsujimura, Marco Mehl, Henry Curran, and Nils Hansen for engaging in valuable scientific discussions. The KAUST authors acknowledge funding support from the Clean Combustion Research Center (Director Suk Ho Chung). At CNRS, the research leading to these results has received funding from the European Research Council under the European Community's Seventh Framework Programme (FP7/2007-2013)/ERC Grant Agreement No. 291049-2G-CSafe. The work at Rensselaer Polytechnic Institute was supported by the US National Science Foundation under Grant CBET-1032453. The LLNL work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and was supported by the US Department of Energy, Office of Vehicle Technologies. The work by Z. Luo and T. Lu was supported by the U.S. Department of Energy under Grant DE-SC0008622. The material from C.-J. Sung and B.W. Weber is based upon work supported as part of the Combustion Energy Frontier Research Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DE-SC0001198.