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Title: Autoignition of trans -decalin, a diesel surrogate compound: Rapid compression machine experiments and chemical kinetic modeling

Abstract

Decahydronaphthalene (decalin), with both cis and trans isomers, is a bicyclic alkane that is found in aviation fuels, diesel fuels, and alternative fuels from tar sands and oil shales. Between the two decalin isomers, trans-decalin has a lower cetane number, is energetically more stable, and has a lower boiling point. Moreover, trans-decalin has often been chosen as a surrogate component to represent two-ring naphthenes in transportation fuels. Recognizing the importance of understanding the chemical kinetics of trans-decalin in the development of surrogate models, an experimental and modeling study has been conducted. Experimentally, the autoignition characteristics of trans-decalin were investigated using a rapid compression machine (RCM) by using trans-decalin/O2/N2 mixtures at compressed pressures of PC=10–25 bar, low-to-intermediate compressed temperatures of TC=620–895 K, and varying equivalence ratios of Φ=0.5, 1.0, and 2.0. These new experimental data demonstrate the effects of pressure, fuel loading, and oxygen concentration on autoignition of trans-decalin. The current RCM data of trans-decalin at lower temperatures were also found to complement well with the literature shock tube data of decalin (mixture of cis+trans) at higher temperatures. Furthermore, a chemical kinetic model for the oxidation of trans-decalin has been developed with new reaction rates and pathways, including, for the firstmore » time, a fully-detailed representation of low-temperature chemical kinetics for transdecalin. This model shows good agreement with the overall ignition delay results of the current RCM experiments and the literature shock tube studies. Chemical kinetic analyses of the developed model were further conducted to help identify the fuel decomposition pathways and the reactions controlling the autoignition at varying conditions.« less

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [2];  [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Univ. of Connecticut, Storrs, CT (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1458649
Report Number(s):
LLNL-JRNL-742379
Journal ID: ISSN 0010-2180; 897100
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Combustion and Flame
Additional Journal Information:
Journal Volume: 194; Journal Issue: C; Journal ID: ISSN 0010-2180
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
10 SYNTHETIC FUELS

Citation Formats

Wang, Mengyuan, Zhang, Kuiwen, Kukkadapu, Goutham, Wagnon, Scott W., Mehl, Marco, Pitz, William J., and Sung, Chih-Jen. Autoignition of trans -decalin, a diesel surrogate compound: Rapid compression machine experiments and chemical kinetic modeling. United States: N. p., 2018. Web. doi:10.1016/j.combustflame.2018.04.019.
Wang, Mengyuan, Zhang, Kuiwen, Kukkadapu, Goutham, Wagnon, Scott W., Mehl, Marco, Pitz, William J., & Sung, Chih-Jen. Autoignition of trans -decalin, a diesel surrogate compound: Rapid compression machine experiments and chemical kinetic modeling. United States. doi:10.1016/j.combustflame.2018.04.019.
Wang, Mengyuan, Zhang, Kuiwen, Kukkadapu, Goutham, Wagnon, Scott W., Mehl, Marco, Pitz, William J., and Sung, Chih-Jen. Tue . "Autoignition of trans -decalin, a diesel surrogate compound: Rapid compression machine experiments and chemical kinetic modeling". United States. doi:10.1016/j.combustflame.2018.04.019.
@article{osti_1458649,
title = {Autoignition of trans -decalin, a diesel surrogate compound: Rapid compression machine experiments and chemical kinetic modeling},
author = {Wang, Mengyuan and Zhang, Kuiwen and Kukkadapu, Goutham and Wagnon, Scott W. and Mehl, Marco and Pitz, William J. and Sung, Chih-Jen},
abstractNote = {Decahydronaphthalene (decalin), with both cis and trans isomers, is a bicyclic alkane that is found in aviation fuels, diesel fuels, and alternative fuels from tar sands and oil shales. Between the two decalin isomers, trans-decalin has a lower cetane number, is energetically more stable, and has a lower boiling point. Moreover, trans-decalin has often been chosen as a surrogate component to represent two-ring naphthenes in transportation fuels. Recognizing the importance of understanding the chemical kinetics of trans-decalin in the development of surrogate models, an experimental and modeling study has been conducted. Experimentally, the autoignition characteristics of trans-decalin were investigated using a rapid compression machine (RCM) by using trans-decalin/O2/N2 mixtures at compressed pressures of PC=10–25 bar, low-to-intermediate compressed temperatures of TC=620–895 K, and varying equivalence ratios of Φ=0.5, 1.0, and 2.0. These new experimental data demonstrate the effects of pressure, fuel loading, and oxygen concentration on autoignition of trans-decalin. The current RCM data of trans-decalin at lower temperatures were also found to complement well with the literature shock tube data of decalin (mixture of cis+trans) at higher temperatures. Furthermore, a chemical kinetic model for the oxidation of trans-decalin has been developed with new reaction rates and pathways, including, for the first time, a fully-detailed representation of low-temperature chemical kinetics for transdecalin. This model shows good agreement with the overall ignition delay results of the current RCM experiments and the literature shock tube studies. Chemical kinetic analyses of the developed model were further conducted to help identify the fuel decomposition pathways and the reactions controlling the autoignition at varying conditions.},
doi = {10.1016/j.combustflame.2018.04.019},
journal = {Combustion and Flame},
number = C,
volume = 194,
place = {United States},
year = {Tue May 15 00:00:00 EDT 2018},
month = {Tue May 15 00:00:00 EDT 2018}
}

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