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A Comprehensive Modeling Study of iso-Octane Oxidation

TLDR
In this paper, a detailed chemical kinetic mechanism has been developed and used to study the oxidation of iso-octane in a jet-stirred reactor, flow reactors, shock tubes and in a motored engine.
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This article is published in Combustion and Flame.The article was published on 2002-05-01 and is currently open access. It has received 1279 citations till now. The article focuses on the topics: Combustion & Ignition system.

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Citations
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Journal ArticleDOI

Methane Dry Reforming at High Temperature and Elevated Pressure: Impact of Gas-Phase Reactions

TL;DR: In this article, a catalytic dry reforming over a platinum-based catalyst is described experimentally and numerically in a laboratory pilot-plant flow reactor and the results reveal that coking in the upper part of the catalyst bed and at the entrance of the reactor occurs, depending on the composition of the reaction mixture and the respective temperature.
Journal ArticleDOI

The development of a detailed chemical kinetic mechanism for diisobutylene and comparison to shock tube ignition times

TL;DR: In this paper, the 2-pentene isomer ignited significantly faster under shock tube conditions than the 1-pentane isomer and that the ignition delay times for the blend were directly dependant on the proportions of each isomer.
Journal ArticleDOI

Engine autoignition: The relationship between octane numbers and autoignition delay times

TL;DR: In this article, the authors measured the octane index (OI) of a single-cylinder engine at different initial temperatures and pressures, at the instant of 10% heat release and found that the non-primary reference fuels exhibited a higher value of the inverse pressure exponent for the delay time than the primary reference fuels.
Journal ArticleDOI

Ignition and Flame Speed Kinetics of Two Natural Gas Blends With High Levels of Heavier Hydrocarbons

TL;DR: In this paper, high-pressure experiments and chemical kinetics modeling were performed to generate a database and a chemical kinetic model that can characterize the combustion chemistry of methane-based fuel blends containing significant levels of heavy hydrocarbons (up to 37.5% by volume).
Journal ArticleDOI

Molecular size dependent falloff rate constants for the recombination reactions of alkyl radicals with O2 and implications for simplified kinetics of alkylperoxy radicals

TL;DR: In this article, the authors investigated the recombination reactions of prototypical alkyl radicals (R) with O2, R + O2 RO2, by using the variational transition state theory and Rice-Ramsperger-Kassel-Marcus theory/master equation calculations based on the CASPT2(7,5)/aug-cc-pVDZ//B3LYP/6-311G(d,p) potential energy curves.
References
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Journal ArticleDOI

A Comprehensive Modeling Study of n-Heptane Oxidation

TL;DR: In this article, a detailed chemical kinetic mechanism has been developed and used to study the oxidation of n-heptane in flow reactors, shock tubes, and rapid compression machines, where the initial pressure ranged from 1-42 atm, the temperature from 550-1700 K, the equivalence ratio from 0.3-1.5, and nitrogen-argon dilution from 70-99%.
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Chemical Kinetic Data Base for Combustion Chemistry. Part I. Methane and Related Compounds

TL;DR: In this paper, the authors evaluated data on the kinetics and thermodynamic properties of species that are of importance in methanepyrolysis and combustion, including H, H2, O, O2, OH, HO2, CH2O, CH4, C2H6, HCHO, CO2, CO, HCO, CH3, CH5, CH6, CH7, CH8, CH9, CH10, CH11, CH12, CH13, CH14, CH15, CH16, CH17, CH
Journal ArticleDOI

Evaluated Kinetic, Photochemical and Heterogeneous Data for Atmospheric Chemistry: Supplement V. IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry

TL;DR: In this article, the authors extended previous critical evaluations of the kinetics and photochemistry of gas-phase chemical reactions of neutral species involved in atmospheric chemistry and provided the basic physical chemical data needed as input for calculations which model atmospheric chemistry.
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Chemical Kinetic Data Base for Combustion Chemistry. Part 3: Propane

TL;DR: In this paper, the authors evaluated and estimated data on the kinetics of reactions involving propane, isopropyl radical, n−propyl radical and various small inorganic and organic species.
Journal ArticleDOI

Self-ignition of S.I. engine model fuels: A shock tube investigation at high pressure ☆

TL;DR: In this paper, the authors investigated the self-ignition of several spark-ignitions (SI) engine fuels (iso-octane, methanol, methyl tert-butyl ether and three different mixtures of iso-Octane and n-heptane), mixed with air, under relevant engine conditions by the shock tube technique.
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Frequently Asked Questions (8)
Q1. What are the contributions in "A comprehensive modeling study of iso-octane oxidation" ?

A detailed chemical kinetic mechanism has been developed and used to study the oxidation of iso-octane in a jet-stirred reactor, flow reactors, shock tubes and in a motored engine. This range of physical conditions, together with the measurements of ignition delay time and concentrations, provide a broad-ranging test of the chemical kinetic mechanism. This mechanism was based on their previous modeling of alkane combustion and, in particular, on their study of the oxidation of n-heptane. In addition, a sensitivity analysis was performed for each of the combustion environments in an attempt to identify the most important reactions under the relevant conditions of study. 

Because of recent changes in thermodynamic data, and in an attempt to improve their treatment of some of their estimated rate expressions, some of those expressions published in their n-heptane paper have been changed. 

The major classes of elementary reactions considered in the present mechanism include the following:1. Unimolecular fuel decomposition 2. H atom abstraction from the fuel 3. 

Another reaction type that increases the overall reactivity of the system is the addition of alkyl radicals to molecular oxygen, reaction type 10. 

The rate constant for the addition of an alkyl radical has a lower A-factor and higher activation energy than for the addition of a H atom. 

even though the CCR for iso-octane is well reproduced by the model, it is apparent that, because the concentration of carbon monoxide formed is a direct measure of reactivity, at all compression ratios the model predicts more reactivity than is observed experimentally. 

For 1° and 3° alkyl radical addition the authors use the Lenhardt et al. [61] measured rates of addition for n-butyl and tert-butyl radicals to O2 which are 4.52 10 12 and 1.41 1013 cm3 mol 1 s 1, respectively. 

the self reaction of hydroperoxyl radicals shows a positive sensitivity coefficient as it consumes hydroperoxyl radicals which could otherwise abstract a hydrogen atom from a stable species to ultimately produce two hydroxyl radicals from one hydroperoxyl radical, as depicted in the equation array above.