Reduced Chemistry for Butanol Isomers at Engine-Relevant Conditions

Hui, Xin; Niemeyer, Kyle E.; Brady, Kyle B.; Sung, Chih -Jen

doi:10.1021/acs.energyfuels.6b01857

Reduced Chemistry for Butanol Isomers at Engine-Relevant Conditions

Journal Article · Mon Dec 12 00:00:00 EST 2016 · Energy and Fuels

DOI:https://doi.org/10.1021/acs.energyfuels.6b01857· OSTI ID:1397186

^[1]; ^[2]; Brady, Kyle B. ^[3]; ^[4]

Beihang Univ., Beijing (China)
Oregon State Univ., Corvallis, OR (United States)
Univ. of Connecticut, Storrs, CT (United States); Innovative Scientific Solutions Inc., Dayton, OH (United States)
Univ. of Connecticut, Storrs, CT (United States)

Butanol has received significant research attention as a second-generation biofuel in the past few years. In the present study, skeletal mechanisms for four butanol isomers were generated from two widely accepted, well-validated detailed chemical kinetic models for the butanol isomers. The detailed models were reduced using a two-stage approach consisting of the directed relation graph with error propagation and sensitivity analysis. During the reduction process, issues were encountered with pressure-dependent reactions formulated using the logarithmic pressure interpolation approach; these issues are discussed and recommendations are made to avoid ambiguity in its future implementation in mechanism development. The performance of the skeletal mechanisms generated here was compared with that of detailed mechanisms in simulations of autoignition delay times, laminar flame speeds, and perfectly stirred reactor temperature response curves and extinction residence times, over a wide range of pressures, temperatures, and equivalence ratios. Good agreement was observed between the detailed and skeletal mechanisms, demonstrating the adequacy of the resulting reduced chemistry for all the butanol isomers in predicting global combustion phenomena. In addition, the skeletal mechanisms closely predicted the time-histories of fuel mass fractions in homogeneous compression-ignition engine simulations. The performance of each butanol isomer was additionally compared with that of a gasoline surrogate with an antiknock index of 87 in a homogeneous compression-ignition engine simulation. The gasoline surrogate was consumed faster than any of the butanol isomers, with tert-butanol exhibiting the slowest fuel consumption rate. As a result, while n-butanol and isobutanol displayed the most similar consumption profiles relative to the gasoline surrogate, the two literature chemical kinetic models predicted different orderings.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Combustion Energy Frontier Research Center (CEFRC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0001198

OSTI ID:: 1397186

Journal Information:: Energy and Fuels, Journal Name: Energy and Fuels Journal Issue: 1 Vol. 31; ISSN 0887-0624

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Data and plotting scripts for "Reduced chemistry for butanol isomers at engine-relevant conditions" Hui, Xin; Niemeyer, Kyle; Brady, Kyle figshare https://doi.org/10.6084/m9.figshare.3505799.v1	dataset	January 2016
Data and plotting scripts for "Reduced chemistry for butanol isomers at engine-relevant conditions" Hui, Xin; Niemeyer, Kyle; Brady, Kyle figshare https://doi.org/10.6084/m9.figshare.3505799.v5	dataset	January 2016
Data and plotting scripts for "Reduced chemistry for butanol isomers at engine-relevant conditions" Hui, Xin; Niemeyer, Kyle; Brady, Kyle figshare https://doi.org/10.6084/m9.figshare.3505799.v7	dataset	January 2016

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