A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics

Atef, Nour; Kukkadapu, Goutham; Mohamed, Samah Y.; Rashidi, Mariam Al; Banyon, Colin; Mehl, Marco; Heufer, Karl Alexander; Nasir, Ehson F.; Alfazazi, A.; Das, Apurba K.; Westbrook, Charles K.; Pitz, William J.; Lu, Tianfeng; Farooq, Aamir; Sung, Chih-Jen; Curran, Henry J.; Sarathy, S. Mani

doi:10.1016/j.combustflame.2016.12.029

A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics

Journal Article · Sun Feb 05 00:00:00 EST 2017 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2016.12.029· OSTI ID:1361588

^[1]; Kukkadapu, Goutham ^[2]; Mohamed, Samah Y. ^[1]; Rashidi, Mariam Al ^[1]; Banyon, Colin ^[3]; Mehl, Marco ^[4]; Heufer, Karl Alexander ^[3]; Nasir, Ehson F. ^[1]; Alfazazi, A. ^[1]; Das, Apurba K. ^[2]; Westbrook, Charles K. ^[4]; Pitz, William J. ^[4]; Lu, Tianfeng ^[2]; Farooq, Aamir ^[1]; Sung, Chih-Jen ^[2]; Curran, Henry J. ^[3]; Sarathy, S. Mani ^[1]

King Abdullah Univ. of Science and Technology (KAUST), Thuwal (Saudi Arabia). Clean Combustion Research Center (CCRC)
Univ. of Connecticut, Storrs, CT (United States). Dept. of Mechanical Engineering
National Univ. of Ireland, Galway (Ireland). Combustion Chemistry Centre
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Iso-Octane (2,2,4-trimethylpentane) is a primary reference fuel and an important component of gasoline fuels. Furthermore, it is a key component used in surrogates to study the ignition and burning characteristics of gasoline fuels. This paper presents an updated chemical kinetic model for iso-octane combustion. Specifically, the thermodynamic data and reaction kinetics of iso-octane have been re-assessed based on new thermodynamic group values and recently evaluated rate coefficients from the literature. The adopted rate coefficients were either experimentally measured or determined by analogy to theoretically calculated values. New alternative isomerization pathways for peroxy-alkyl hydroperoxide ($$\dot{O}$$OQOOH) radicals were added to the reaction mechanism. The updated kinetic model was compared against new ignition delay data measured in rapid compression machines (RCM) and a high-pressure shock tube. Our experiments were conducted at pressures of 20 and 40 atm, at equivalence ratios of 0.4 and 1.0, and at temperatures in the range of 632–1060 K. The updated model was further compared against shock tube ignition delay times, jet-stirred reactor oxidation speciation data, premixed laminar flame speeds, counterflow diffusion flame ignition, and shock tube pyrolysis speciation data available in the literature. Finally, the updated model was used to investigate the importance of alternative isomerization pathways in the low temperature oxidation of highly branched alkanes. When compared to available models in the literature, the present model represents the current state-of-the-art in fundamental thermochemistry and reaction kinetics of iso-octane; and thus provides the best prediction of wide ranging experimental data and fundamental insights into iso-octane combustion chemistry.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1361588

Alternate ID(s):: OSTI ID: 1415304

Report Number(s):: LLNL-JRNL--711699

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Journal Issue: C Vol. 178; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (85)

Shock tube measurements of branched alkane ignition times and OH concentration time histories Oehlschlaeger, M. A.; Davidson, D. F.; Herbon, J. T. International Journal of Chemical Kinetics, Vol. 36, Issue 2 https://doi.org/10.1002/kin.10173	journal	January 2003
Molecular size dependent falloff rate constants for the recombination reactions of alkyl radicals with O2 and implications for simplified kinetics of alkylperoxy radicals Miyoshi, Akira International Journal of Chemical Kinetics, Vol. 44, Issue 1 https://doi.org/10.1002/kin.20623	journal	November 2011
Thermochemistry, Reaction Paths, and Kinetics on the Secondary Isooctane Radical Reaction with ³ O ₂: SECONDARY ISOOCTANE RADICAL REACTION WITH ³ O ₂ Auzmendi-Murua, Itsaso; Bozzelli, Joseph W. International Journal of Chemical Kinetics, Vol. 46, Issue 2 https://doi.org/10.1002/kin.20825	journal	December 2013
Are reaction rate coefficients additive? Revised transition state theory calculations for OH + alkane reactions Cohen, N. International Journal of Chemical Kinetics, Vol. 23, Issue 5 https://doi.org/10.1002/kin.550230506	journal	May 1991
Experimental and Numerical Investigation of 2-d Backward-Facing step flow Lee, T.; Mateescu, D. Journal of Fluids and Structures, Vol. 12, Issue 6 https://doi.org/10.1006/jfls.1998.0166	journal	August 1998
Fundamental features of hydrocarbon autoignition in a rapid compression machine Griffiths, J. F.; Halford-Maw, P. A.; Rose, D. J. Combustion and Flame, Vol. 95, Issue 3 https://doi.org/10.1016/0010-2180(93)90133-N	journal	November 1993
Simulation of methane autoignition in a rapid compression machine with creviced pistons Brett, L.; Macnamara, J.; Musch, P. Combustion and Flame, Vol. 124, Issue 1-2 https://doi.org/10.1016/S0010-2180(00)00193-0	journal	January 2001
A comprehensive modeling study of iso-octane oxidation Curran, H. Combustion and Flame, Vol. 129, Issue 3 https://doi.org/10.1016/S0010-2180(01)00373-X	journal	May 2002
Self-ignition of S.I. engine model fuels: A shock tube investigation at high pressure Fieweger, K.; Blumenthal, R.; Adomeit, G. Combustion and Flame, Vol. 109, Issue 4 https://doi.org/10.1016/S0010-2180(97)00049-7	journal	June 1997
A Comprehensive Modeling Study of n-Heptane Oxidation Curran, H. J.; Gaffuri, P.; Pitz, W. J. Combustion and Flame, Vol. 114, Issue 1-2 https://doi.org/10.1016/S0010-2180(97)00282-4	journal	July 1998
The Measurement of Laminar Burning Velocities and Markstein Numbers for Iso-octane–Air and Iso-octane–n-Heptane–Air Mixtures at Elevated Temperatures and Pressures in an Explosion Bomb Bradley, D.; Hicks, R. A.; Lawes, M. Combustion and Flame, Vol. 115, Issue 1-2 https://doi.org/10.1016/S0010-2180(97)00349-0	journal	October 1998
Non-premixed ignition of n-heptane and iso-octane in a laminar counterflow Blouch, J. D.; Law, C. K. Proceedings of the Combustion Institute, Vol. 28, Issue 2 https://doi.org/10.1016/S0082-0784(00)80567-6	journal	January 2000
Shock-tube investigations on the self-ignition of hydrocarbon-air mixtures at high pressures Fieweger, K.; Blumenthal, R.; Adomeit, G. Symposium (International) on Combustion, Vol. 25, Issue 1 https://doi.org/10.1016/S0082-0784(06)80803-9	journal	January 1994
JSFR combustion processes of n-heptane and isooctane Lignola, P. G.; Di Maio, F. P.; Marzocchella, A. Symposium (International) on Combustion, Vol. 22, Issue 1 https://doi.org/10.1016/S0082-0784(89)80174-2	journal	January 1989
Extents of alkane combustion during rapid compression leading to single-and two-stage ignition Cox, A.; Griffiths, J. F.; Mohamed, C. Symposium (International) on Combustion, Vol. 26, Issue 2 https://doi.org/10.1016/S0082-0784(96)80104-4	journal	January 1996
Experimental data and kinetic modeling of primary reference fuel mixtures Callahan, C. V.; Held, T. J.; Dryer, F. L. Symposium (International) on Combustion, Vol. 26, Issue 1 https://doi.org/10.1016/S0082-0784(96)80282-7	journal	January 1996
Comparison of oxidation and autoignition of the two primary reference fuels by rapid compression Minetti, R.; Carlier, M.; Ribaucour, M. Symposium (International) on Combustion, Vol. 26, Issue 1 https://doi.org/10.1016/S0082-0784(96)80283-9	journal	January 1996
Laminar flame speeds and oxidation kinetics of iso-octane-air and n-heptane-air flames Davis, S. G.; Law, C. K. Symposium (International) on Combustion, Vol. 27, Issue 1 https://doi.org/10.1016/S0082-0784(98)80442-6	journal	January 1998
Laminar flame speeds of primary reference fuels and reformer gas mixtures Huang, Y.; Sung, C.; Eng, J. Combustion and Flame, Vol. 139, Issue 3 https://doi.org/10.1016/j.combustflame.2004.08.011	journal	November 2004
CFD studies of a twin-piston rapid compression machine Wurmel, J.; Simmie, J. Combustion and Flame, Vol. 141, Issue 4 https://doi.org/10.1016/j.combustflame.2005.01.015	journal	June 2005
An experimental and modeling study of iso-octane ignition delay times under homogeneous charge compression ignition conditions He, X.; Donovan, M. T.; Zigler, B. T. Combustion and Flame, Vol. 142, Issue 3 https://doi.org/10.1016/j.combustflame.2005.02.014	journal	August 2005
A rapid compression facility study of OH time histories during iso-octane ignition He, X.; Zigler, B. T.; Walton, S. M. Combustion and Flame, Vol. 145, Issue 3 https://doi.org/10.1016/j.combustflame.2005.12.014	journal	May 2006
An experimental investigation of iso-octane ignition phenomena Walton, S.; He, X.; Zigler, B. Combustion and Flame, Vol. 150, Issue 3 https://doi.org/10.1016/j.combustflame.2006.07.016	journal	August 2007
The effect of diluent gases on ignition delay times in the shock tube and in the rapid compression machine Würmel, J.; Silke, E. J.; Curran, H. J. Combustion and Flame, Vol. 151, Issue 1-2 https://doi.org/10.1016/j.combustflame.2007.06.010	journal	October 2007
A rapid compression machine study of the oxidation of propane in the negative temperature coefficient regime Gallagher, S. M.; Curran, H. J.; Metcalfe, W. K. Combustion and Flame, Vol. 153, Issue 1-2 https://doi.org/10.1016/j.combustflame.2007.09.004	journal	April 2008
Spectroscopic and chemical-kinetic analysis of the phases of HCCI autoignition and combustion for single- and two-stage ignition fuels Hwang, Wontae; Dec, John; Sjöberg, Magnus Combustion and Flame, Vol. 154, Issue 3 https://doi.org/10.1016/j.combustflame.2008.03.019	journal	August 2008
A shock tube study of iso-octane ignition at elevated pressures: The influence of diluent gases Shen, Hsi-Ping S.; Vanderover, Jeremy; Oehlschlaeger, Matthew A. Combustion and Flame, Vol. 155, Issue 4 https://doi.org/10.1016/j.combustflame.2008.06.001	journal	December 2008
Auto-ignition of toluene-doped n-heptane and iso-octane/air mixtures: High-pressure shock-tube experiments and kinetics modeling Hartmann, M.; Gushterova, I.; Fikri, M. Combustion and Flame, Vol. 158, Issue 1 https://doi.org/10.1016/j.combustflame.2010.08.005	journal	January 2011
Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20 Sarathy, S. M.; Westbrook, C. K.; Mehl, M. Combustion and Flame, Vol. 158, Issue 12 https://doi.org/10.1016/j.combustflame.2011.05.007	journal	December 2011
Effects of fuel branching on the propagation of octane isomers flames Ji, Chunsheng; Sarathy, S. Mani; Veloo, Peter S. Combustion and Flame, Vol. 159, Issue 4 https://doi.org/10.1016/j.combustflame.2011.12.004	journal	April 2012
Effects of high pressure, high temperature and dilution on laminar burning velocities and Markstein lengths of iso-octane/air mixtures Galmiche, Bénédicte; Halter, Fabien; Foucher, Fabrice Combustion and Flame, Vol. 159, Issue 11 https://doi.org/10.1016/j.combustflame.2012.06.008	journal	November 2012
Effects of buffer gas composition on autoignition Wagnon, Scott W.; Wooldridge, Margaret S. Combustion and Flame, Vol. 161, Issue 4 https://doi.org/10.1016/j.combustflame.2013.09.022	journal	April 2014
A high pressure ignition delay time study of 2-methylfuran and tetrahydrofuran in shock tubes Uygun, Yasar; Ishihara, Sakiko; Olivier, Herbert Combustion and Flame, Vol. 161, Issue 10 https://doi.org/10.1016/j.combustflame.2014.04.004	journal	October 2014
Optimized chemical mechanism for combustion of gasoline surrogate fuels Cai, Liming; Pitsch, Heinz Combustion and Flame, Vol. 162, Issue 5 https://doi.org/10.1016/j.combustflame.2014.11.018	journal	May 2015
Site-specific reaction rate constant measurements for various secondary and tertiary H-abstraction by OH radicals Badra, Jihad; Farooq, Aamir Combustion and Flame, Vol. 162, Issue 5 https://doi.org/10.1016/j.combustflame.2015.01.001	journal	May 2015
A comprehensive experimental and modeling study of 2-methylbutanol combustion Park, Sungwoo; Mannaa, Ossama; Khaled, Fethi Combustion and Flame, Vol. 162, Issue 5 https://doi.org/10.1016/j.combustflame.2015.01.014	journal	May 2015
An experimental and kinetic modeling study of n -hexane oxidation Zhang, Kuiwen; Banyon, Colin; Togbé, Casimir Combustion and Flame, Vol. 162, Issue 11 https://doi.org/10.1016/j.combustflame.2015.08.001	journal	November 2015
An ignition delay time and chemical kinetic modeling study of the pentane isomers Bugler, John; Marks, Brandon; Mathieu, Olivier Combustion and Flame, Vol. 163 https://doi.org/10.1016/j.combustflame.2015.09.014	journal	January 2016
Additional chain-branching pathways in the low-temperature oxidation of branched alkanes Wang, Zhandong; Zhang, Lidong; Moshammer, Kai Combustion and Flame, Vol. 164 https://doi.org/10.1016/j.combustflame.2015.11.035	journal	February 2016
Third O2 addition reactions promote the low-temperature auto-ignition of n-alkanes Wang, Zhandong; Sarathy, S. Mani Combustion and Flame, Vol. 165 https://doi.org/10.1016/j.combustflame.2015.12.020	journal	March 2016
A comprehensive experimental and modeling study of isobutene oxidation Zhou, Chong-Wen; Li, Yang; O'Connor, Eoin Combustion and Flame, Vol. 167 https://doi.org/10.1016/j.combustflame.2016.01.021	journal	May 2016
Optimized reaction mechanism rate rules for ignition of normal alkanes Cai, Liming; Pitsch, Heinz; Mohamed, Samah Y. Combustion and Flame, Vol. 173 https://doi.org/10.1016/j.combustflame.2016.04.022	journal	November 2016
Ignition studies of n-heptane/iso-octane/toluene blends Javed, Tamour; Lee, Changyoul; AlAbbad, Mohammed Combustion and Flame, Vol. 171 https://doi.org/10.1016/j.combustflame.2016.06.008	journal	September 2016
Laminar burning velocities of n-heptane, iso-octane, ethanol and their binary and tertiary mixtures van Lipzig, J. P. J.; Nilsson, E. J. K.; de Goey, L. P. H. Fuel, Vol. 90, Issue 8 https://doi.org/10.1016/j.fuel.2011.04.029	journal	August 2011
Low-temperature ignition behavior of iso-octane Mansfield, A. B.; Wooldridge, M. S.; Di, H. Fuel, Vol. 139 https://doi.org/10.1016/j.fuel.2014.08.019	journal	January 2015
Ignition delay study of moist hydrogen/oxidizer mixtures using a rapid compression machine Das, Apurba K.; Sung, Chih-Jen; Zhang, Yu International Journal of Hydrogen Energy, Vol. 37, Issue 8 https://doi.org/10.1016/j.ijhydene.2012.01.111	journal	April 2012
Conceptual models for partially premixed low-temperature diesel combustion Musculus, Mark P. B.; Miles, Paul C.; Pickett, Lyle M. Progress in Energy and Combustion Science, Vol. 39, Issue 2-3 https://doi.org/10.1016/j.pecs.2012.09.001	journal	April 2013
Fundamental phenomena affecting low temperature combustion and HCCI engines, high load limits and strategies for extending these limits Saxena, Samveg; Bedoya, Iván D. Progress in Energy and Combustion Science, Vol. 39, Issue 5 https://doi.org/10.1016/j.pecs.2013.05.002	journal	October 2013
Shock tube ignition measurements of iso-octane/air and toluene/air at high pressures Davidson, D. F.; Gauthier, B. M.; Hanson, R. K. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.004	journal	January 2005
The development of a detailed chemical kinetic mechanism for diisobutylene and comparison to shock tube ignition times Metcalfe, Wayne K.; Pitz, William J.; Curran, Henry J. Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.07.207	journal	January 2007
Experimental and kinetic modeling study of combustion of gasoline, its surrogates and components in laminar non-premixed flows Bieleveld, Tom; Frassoldati, Alessio; Cuoci, Alberto Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.06.214	journal	January 2009
Advanced compression-ignition engines—understanding the in-cylinder processes Dec, John E. Proceedings of the Combustion Institute, Vol. 32, Issue 2 https://doi.org/10.1016/j.proci.2008.08.008	journal	January 2009
Kinetic modeling of gasoline surrogate components and mixtures under engine conditions Mehl, Marco; Pitz, William J.; Westbrook, Charles K. Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.05.027	journal	January 2011
Laminar flame speeds, non-premixed stagnation ignition, and reduced mechanisms in the oxidation of iso-octane Kelley, A. P.; Liu, W.; Xin, Y. X. Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.05.058	journal	January 2011
Autoignition quality of gasoline fuels in partially premixed combustion in diesel engines Kalghatgi, G. T.; Hildingsson, L.; Harrison, A. J. Proceedings of the Combustion Institute, Vol. 33, Issue 2 https://doi.org/10.1016/j.proci.2010.07.007	journal	January 2011
Ignition of non-premixed counterflow flames of octane and decane isomers Liu, Ning; Mani Sarathy, S.; Westbrook, Charles K. Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.05.040	journal	January 2013
A counterflow diffusion flame study of branched octane isomers Mani Sarathy, S.; Niemann, Ulrich; Yeung, Coleman Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.05.106	journal	January 2013
Experimental and modeling study on the pyrolysis and oxidation of iso-octane Malewicki, Tomasz; Comandini, Andrea; Brezinsky, Kenneth Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.06.137	journal	January 2013
Ignition of alkane-rich FACE gasoline fuels and their surrogate mixtures Sarathy, S. Mani; Kukkadapu, Goutham; Mehl, Marco Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.05.122	journal	January 2015
Effects of Substitution on Counterflow Ignition and Extinction of C3 and C4 Alcohols Alfazazi, Adamu; Niemann, Ulrich; Selim, Hatem Energy & Fuels, Vol. 30, Issue 7 https://doi.org/10.1021/acs.energyfuels.6b00518	journal	June 2016
Revisiting the Kinetics and Thermodynamics of the Low-Temperature Oxidation Pathways of Alkanes: A Case Study of the Three Pentane Isomers Bugler, John; Somers, Kieran P.; Silke, Emma J. The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpca.5b00837	journal	February 2015
Pressure-Dependent Kinetics of Initial Reactions in Iso-octane Pyrolysis Ning, HongBo; Gong, ChunMing; Li, ZeRong The Journal of Physical Chemistry A, Vol. 119, Issue 18 https://doi.org/10.1021/acs.jpca.5b02013	journal	April 2015
Modeling Ignition of a Heptane Isomer: Improved Thermodynamics, Reaction Pathways, Kinetics, and Rate Rule Optimizations for 2-Methylhexane Mohamed, Samah Y.; Cai, Liming; Khaled, Fethi The Journal of Physical Chemistry A, Vol. 120, Issue 14 https://doi.org/10.1021/acs.jpca.6b00907	journal	March 2016
THERM: a computer code for estimating thermodynamic properties for species important to combustion and reaction modeling Ritter, Edward R. Journal of Chemical Information and Computer Sciences, Vol. 31, Issue 3 https://doi.org/10.1021/ci00003a006	journal	August 1991
Estimation of heats of formation of organic compounds by additivity methods Cohen, N.; Benson, S. W. Chemical Reviews, Vol. 93, Issue 7 https://doi.org/10.1021/cr00023a005	journal	November 1993
Group Additive Values for the Gas Phase Standard Enthalpy of Formation of Hydrocarbons and Hydrocarbon Radicals Sabbe, Maarten K.; Saeys, Mark; Reyniers, Marie-Françoise The Journal of Physical Chemistry A, Vol. 109, Issue 33 https://doi.org/10.1021/jp050484r	journal	August 2005
Systematic Computational Study on the Unimolecular Reactions of Alkylperoxy (RO ₂ ), Hydroperoxyalkyl (QOOH), and Hydroperoxyalkylperoxy (O ₂ QOOH) Radicals Miyoshi, Akira The Journal of Physical Chemistry A, Vol. 115, Issue 15 https://doi.org/10.1021/jp112152n	journal	April 2011
High-Pressure Rate Rules for Alkyl + O ₂ Reactions. 1. The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical Villano, Stephanie M.; Huynh, Lam K.; Carstensen, Hans-Heinrich The Journal of Physical Chemistry A, Vol. 115, Issue 46 https://doi.org/10.1021/jp2079204	journal	November 2011
Role of O ₂ + QOOH in Low-Temperature Ignition of Propane. 1. Temperature and Pressure Dependent Rate Coefficients Goldsmith, C. Franklin; Green, William H.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 116, Issue 13 https://doi.org/10.1021/jp210722w	journal	March 2012
High-Pressure Rate Rules for Alkyl + O ₂ Reactions. 2. The Isomerization, Cyclic Ether Formation, and β-Scission Reactions of Hydroperoxy Alkyl Radicals Villano, Stephanie M.; Huynh, Lam K.; Carstensen, Hans-Heinrich The Journal of Physical Chemistry A, Vol. 116, Issue 21 https://doi.org/10.1021/jp3023887	journal	May 2012
Thermochemical Properties for Isooctane and Carbon Radicals: Computational Study Snitsiriwat, Suarwee; Bozzelli, Joseph W. The Journal of Physical Chemistry A, Vol. 117, Issue 2 https://doi.org/10.1021/jp3041154	journal	January 2013
Thermochemistry, Reaction Paths, and Kinetics on the tert -Isooctane Radical Reaction with O ₂ Snitsiriwat, Suarwee; Bozzelli, Joseph W. The Journal of Physical Chemistry A, Vol. 118, Issue 26 https://doi.org/10.1021/jp502702f	journal	June 2014
Reactivity–Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions Wang, Kun; Villano, Stephanie M.; Dean, Anthony M. The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/jp511017z	journal	January 2015
Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: A Litmus Test for Cost-Effective Molecular Formation Enthalpies Simmie, John M.; Somers, Kieran P. The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/jp511403a	journal	January 2015
Rate Constants for OH with Selected Large Alkanes: Shock-Tube Measurements and an Improved Group Scheme Sivaramakrishnan, R.; Michael, J. V. The Journal of Physical Chemistry A, Vol. 113, Issue 17 https://doi.org/10.1021/jp810987u	journal	April 2009
Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxyalkylperoxy Radicals: Accurate Treatment of Hindered Rotors Sharma, Sandeep; Raman, Sumathy; Green, William H. The Journal of Physical Chemistry A, Vol. 114, Issue 18 https://doi.org/10.1021/jp9098792	journal	May 2010
Critical Evaluation of Thermochemical Properties of C ₁ –C ₄ Species: Updated Group-Contributions to Estimate Thermochemical Properties Burke, S. M.; Simmie, J. M.; Curran, H. J. Journal of Physical and Chemical Reference Data, Vol. 44, Issue 1 https://doi.org/10.1063/1.4902535	journal	March 2015
Chemical Kinetic Data Base for Combustion Chemistry Part 4. Isobutane Tsang, Wing Journal of Physical and Chemical Reference Data, Vol. 19, Issue 1 https://doi.org/10.1063/1.555877	journal	January 1990
A Rapid Compression Machine for Chemical Kinetics Studies at Elevated Pressures and Temperatures Mittal, Gaurav; Sung*, Chih-Jen Combustion Science and Technology, Vol. 179, Issue 3 https://doi.org/10.1080/00102200600671898	journal	March 2007
Low Temperature Oxidation Chemistry of iso-Octane under High Pressure Conditions D'Anna, A.; Mercoguano, R.; Barbella, R. Combustion Science and Technology, Vol. 83, Issue 4-6 https://doi.org/10.1080/00102209208951833	journal	June 1992
High Pressure Oxidation of Liquid Fuels From Low to High Temperature. 1. n-Heptane and iso-Octane. Dagaut, Philippe; Reuillon, Marcelline; Cathonnet, Michel Combustion Science and Technology, Vol. 95, Issue 1-6 https://doi.org/10.1080/00102209408935336	journal	December 1993
Autoignition Delays of a Series of Linear and Branched Chain Alkanes in the Intermediate Range of Temperature Minetti, R.; Ribaucour, M.; Carlier, M. Combustion Science and Technology, Vol. 113, Issue 1 https://doi.org/10.1080/00102209608935493	journal	March 1996
Studying the chemistry of HCCI in rapid compression machines Wurmel, J.; Simmie, J. M.; Curran, H. J. International Journal of Vehicle Design, Vol. 44, Issue 1/2 https://doi.org/10.1504/IJVD.2007.013220	journal	January 2007
Laminar Flame Speeds of Preheated iso-Octane/O2/N2 and n-Heptane/O2/N2 Mixtures Kumar, K.; Freeh, J. E.; Sung, C. J. Journal of Propulsion and Power, Vol. 23, Issue 2 https://doi.org/10.2514/1.24391	journal	March 2007
Flame/Stretch Interactions of Premixed Fuel-Vapor/O/N Flames Kwon, O. C.; Hassan, M. I.; Faeth, G. M. Journal of Propulsion and Power, Vol. 16, Issue 3 https://doi.org/10.2514/2.5598	journal	May 2000

Cited By (4)

Multi-fuel surrogate chemical kinetic mechanisms for real world applications Westbrook, Charles K.; Mehl, Marco; Pitz, William J. Physical Chemistry Chemical Physics, Vol. 20, Issue 16 https://doi.org/10.1039/c7cp07901j	journal	January 2018
Effects of blending 2,5-dimethylfuran on the laminar burning velocity and ignition delay time of isooctane/air mixture Bhattacharya, Atmadeep; Datta, Amitava Combustion Theory and Modelling, Vol. 23, Issue 1 https://doi.org/10.1080/13647830.2018.1492153	journal	July 2018
Review of Oxidation of Gasoline Surrogates and Its Components Piehl, J. A.; Zyada, A.; Bravo, L. Journal of Combustion, Vol. 2018 https://doi.org/10.1155/2018/8406754	journal	December 2018
Influences of isomeric butanol addition on anti-knock tendency of primary reference fuel and toluene primary reference fuel gasoline surrogates Fan, Yunchu; Duan, Yaozong; Han, Dong International Journal of Engine Research https://doi.org/10.1177/1468087419850704	journal	May 2019

Similar Records

A comprehensive combustion chemistry study of 2,5-dimethylhexane

Journal Article · Wed Jan 15 19:00:00 EST 2014 · Combustion and Flame · OSTI ID:1755830

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

Journal Article · Tue Mar 31 20:00:00 EDT 2020 · Combustion and Flame · OSTI ID:1605059

Shock tube ignition of octanes

Conference · Wed Sep 27 00:00:00 EDT 1989 · OSTI ID:5311910

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
alternative isomerisation
combustion kinetics
gauche
iso-octane
thermodynamics

A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics

Citation Formats

References (85)

Cited By (4)

Similar Records

Related Subjects