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

Wang, Mengyuan; Zhang, Kuiwen; Kukkadapu, Goutham; Wagnon, Scott W.; Mehl, Marco; Pitz, William J.; Sung, Chih-Jen

doi:10.1016/j.combustflame.2018.04.019

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

Full Record
Other Related Research

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 »« less

Authors:

^[1];

^[2];

^[2]; Mehl, Marco ^[2];

^[2];

^[1]

Univ. of Connecticut, Storrs, CT (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Publication Date:: 2018-05-15

Research Org.:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1458649

Alternate Identifier(s):: OSTI ID: 1580534

Report Number(s):: LLNL-JRNL-742379
Journal ID: ISSN 0010-2180; 897100

Grant/Contract Number:: AC52-07NA27344

Resource Type:: 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.

Copy to clipboard


                    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.  https://doi.org/10.1016/j.combustflame.2018.04.019

Copy to clipboard


                    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.  https://doi.org/10.1016/j.combustflame.2018.04.019.  https://www.osti.gov/servlets/purl/1458649.

Copy to clipboard


                    
@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         = {2018},

  month        = {5}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1016/j.combustflame.2018.04.019

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 4 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Fuel molecular structure effect on autoignition of highly branched iso-alkanes at low-to-intermediate temperatures: Iso-octane versus iso-dodecane

Journal Article Fang, R ; Kukkadapu, G ; Wang, M ; ... - Combustion and Flame

Highly branched iso-alkanes are an important class of hydrocarbons found in conventional petroleum-derived and alternative renewable fuels used for combustion applications. Recognizing that chemical kinetics for most of these iso-alkanes, especially at low-to-intermediate temperatures, has not been well studied, an experimental and modeling investigation of two selected iso-alkanes, iso-octane (2,2,4-trimethylpentane, iC8) and iso-dodecane (2,2,4,6,6-pentamethylheptane, iC12), is conducted to understand the fuel molecular structure effect on their autoignition characteristics. Using a rapid compression machine (RCM), the ignition responses of iC8 and iC12 at varying pressures, temperatures, and equivalence ratios are characterized and compared. The newly-acquired experimental ignition delay times have beenmore »« less
https://doi.org/10.1016/j.combustflame.2019.12.037

Full Text Available
Autoignition study of iso-cetane/tetralin blends at low temperature

Journal Article Wang, Mengyuan ; Kukkadapu, Goutham ; Fang, Ruozhou ; ... - Combustion and Flame

iso-Cetane and tetralin are the two fuel components commonly considered in literature diesel surrogates, and are hydrocarbon classes representative of iso-alkanes and naphthoaromatics, respectively. Since both surrogate components are involved in the key reactions controlling the autoignition reactivity of diesel surrogates, autoignition studies of iso-cetane, tetralin, and their blending behavior at low temperatures can be helpful in developing/refining chemical kinetic models of diesel surrogates, in order to better predict diesel ignition response under low temperature combustion conditions. In this investigation, autoignition experiments of iso-cetane, tetralin, and their binary mixtures at varying blending ratios have been conducted in a rapid compressionmore »« less
https://doi.org/10.1016/j.combustflame.2021.02.018

Full Text Available
A Rapid Compression Machine Study of 2-Phenylethanol Autoignition at Low-To-Intermediate Temperatures

Journal Article Fang, Ruozhou ; Sung, Chih-Jen - Energies

To meet the increasing anti-knocking quality demand of boosted spark-ignition engines, fuel additives are considered an effective approach to tailor fuel properties for satisfying the performance requirements. Thus, screening/developing bio-derived fuel additives that are best-suited for advanced spark-ignition engines has become a significant task. 2-Phenylethanol (2-PE) is an attractive candidate that features high research octane number, high octane sensitivity, low vapor pressure, and high energy density. Recognizing that the low temperature autoignition chemistry of 2-PE is not well understood and the need for fundamental experimental data at engine-relevant conditions, rapid compression machine (RCM) experiments are therefore conducted herein to measuremore »« less
https://doi.org/10.3390/en14227708
Autoignition behavior of gasoline/ethanol blends at engine-relevant conditions

Journal Article Cheng, Song ; Kang, Dongil ; Fridlyand, Aleksandr ; ... - Combustion and Flame

Ethanol is an attractive oxygenate increasingly used for blending with petroleum-derived gasoline yielding beneficial combustion and emissions behavior for a range of internal combustion engine schemes, including stoichiometric spark-ignition and low temperature combustion (LTC). As such, it is important to fundamentally understand the autoignition behavior of gasoline/ethanol blends. This work utilizes a rapid compression machine (RCM) and a homogeneous charge compression ignition (HCCI) engine to experimentally quantify changes in fuel reactivity, through ignition delay times and preliminary heat release, for blends of 0 to 30% vol./vol. into a full boiling range research gasoline (FACE-F). Diluted/stoichiometric and undiluted/fuel-lean conditions are exploredmore »« less
https://doi.org/10.1016/j.combustflame.2020.02.032

Full Text Available
Autoignition of toluene reference fuels at high pressures modeled with detailed chemical kinetics

Journal Article Andrae, J C.G. ; Shell Global Solutions, P.O. Box 1, Chester CH1 3SH ; Bjoernbom, P ; ... - Combustion and Flame

A detailed chemical kinetic model for the autoignition of toluene reference fuels (TRF) is presented. The toluene submechanism added to the Lawrence Livermore Primary Reference Fuel (PRF) mechanism was developed using recent shock tube autoignition delay time data under conditions relevant to HCCI combustion. For two-component fuels the model was validated against recent high-pressure shock tube autoignition delay time data for a mixture consisting of 35% n-heptane and 65% toluene by liquid volume. Important features of the autoignition of the mixture proved to be cross-acceleration effects, where hydroperoxy radicals produced during n-heptane oxidation dramatically increased the oxidation rate of toluenemore »« less
https://doi.org/10.1016/J.COMBUSTFLAME.2006.12.014

Similar Records