Computer-Aided Derivation of Gas-Phase Oxidation Mechanisms: Application to the Modeling of the Oxidation of n-Butane

Warth, Valérie; Stef, N.; Glaude, Pierre‐Alexandre; Battin‐Leclerc, Frédérique; Scacchi, G.; Côme, Guy-Marie

doi:10.1016/s0010-2180(97)00273-3

Cited by 169 publications

(255 citation statements)

References 35 publications

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“…i : Rate constant estimated by analogy with the values proposed by Tsang [37] for allyl radicals. j : Rate constant of this recombination calculated by the modified collision theory at 1500 K using software KINGAS [38]. .…”

Section: Comparison Between Experimental and Simulated Resultsmentioning

confidence: 99%

Rich methane premixed laminar flames doped by light unsaturated hydrocarbons

Gueniche

Glaude

Fournet

et al. 2008

Combustion and Flame

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In line with the studies presented in the parts I and II of this paper, the structure of a laminar rich premixed methane flame doped with cyclopentene has been investigated. The gases of this flame contains 15.3% (molar) of methane, 26.7% of oxygen and 2.4% cyclopentene corresponding to an equivalence ratio of 1.79 and a ratio C 5 H 8 / CH 4 of 16 %. The flame has been stabilized on a burner at a pressure of 6.7 kPa using argon as dilutant, with a gas velocity at the burner of 36 cm/s at 333 K. The temperature ranged from 627 K close to the burner up to 2027 K. Quantified species included usual methane C 0 -C 2 combustion products, but also propyne, allene, propene, propane, 1-butene, 1,3-butadiene, 1,2-butadiene, vinylacetylene, diacetylene, cyclopentadiene, 1,3-pentadiene, benzene and toluene. A new mechanism for the oxidation of cyclopentene has been proposed. The main reaction pathways of consumption of cyclopentene and of formation of benzene and toluene have been derived from flow rate analyses.

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Section: Comparison Between Experimental and Simulated Resultsmentioning

confidence: 99%

Rich methane premixed laminar flames doped by light unsaturated hydrocarbons

Gueniche

Glaude

Fournet

et al. 2008

Combustion and Flame

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“…• A lumped secondary mechanism [103], which in order have a manageable size, involves lumped reactants (the molecules formed in the primary mechanism, with the same molecular formula and the same functional groups, are lumped into one unique species without distinguishing between the different isomers) and includes global reactions which produce, in the smallest number of steps, molecules or radicals whose reactions are included in the reaction bases.…”

Section: 2b/ Computer Aided Mechanism Generationmentioning

confidence: 99%

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

Battin‐Leclerc

2008

Progress in Energy and Combustion Science

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“…A lumped secondary mechanism [18]. The molecules formed in the primary mechanism, with the same molecular formula and the same functional groups, are lumped into one unique species without distinction between the different isomers.…”

Section: Mechanism For the Oxidation Of N-heptanementioning

confidence: 99%

Influence of EGR compounds on the oxidation of an HCCI-diesel surrogate

Anderlohr

Piperel²,

Cruz³

et al. 2009

Proceedings of the Combustion Institute

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This paper presents an experimental and numerical study of the impact of various additives on the oxidation of a typical automotive surrogate fuel blend, i.e. n-heptane and toluene. It examines the impact of engine re-cycled exhaust gas compounds on the control of a Homogeneous Charge Compression Ignition (HCCI) engine. A series of experiments were performed in a highly diluted Jet-Stirred Reactor (JSR) at pressures of 1 and 10atm (1atm = 101325Pa). The chosen thermo-chemical conditions were close to those characteristic of the pre-ignition period in an HCCI-engine. The influence of various additives, namely nitric oxide (NO), ethylene (C 2 H 4 ) and methanol (CH 3 OH), on the oxidation of a n-heptane/toluene blend was studied over a wide range of temperatures (550-1100K), including the zone of the Negative Temperature Coefficient (NTC).A new detailed chemical kinetic reaction mechanism is proposed for the oxidation of the surrogate fuel. It includes reactions of NO, methanol (CH 3 OH) and ethylene (C 2 H 4 ) and is used to explain the obtained experimental data. The mechanism is further used to theoretically study the impact of other Exhaust Gas Recirculation (EGR) compounds on the hydrocarbon oxidation, namely ethane (C 2 H 6 ), formaldehyde (HCHO) and carbon monoxide (CO).

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Computer-Aided Derivation of Gas-Phase Oxidation Mechanisms: Application to the Modeling of the Oxidation of n-Butane

Cited by 169 publications

References 35 publications

Rich methane premixed laminar flames doped by light unsaturated hydrocarbons

Rich methane premixed laminar flames doped by light unsaturated hydrocarbons

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

Influence of EGR compounds on the oxidation of an HCCI-diesel surrogate

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