Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate

Journal Article · Fri Aug 15 04:00:00 EDT 2008 · Combustion and Flame

DOI:https://doi.org/10.1016/J.COMBUSTFLAME.2008.03.003· OSTI ID:21081130

Herbinet, Olivier; Pitz, William J; Westbrook, Charles K ^[1]

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1. Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States)

A detailed chemical kinetic mechanism has been developed and used to study the oxidation of methyl decanoate, a surrogate for biodiesel fuels. This model has been built by following the rules established by Curran and co-workers for the oxidation of n-heptane and it includes all the reactions known to be pertinent to both low and high temperatures. Computed results have been compared with methyl decanoate experiments in an engine and oxidation of rapeseed oil methyl esters in a jet-stirred reactor. An important feature of this mechanism is its ability to reproduce the early formation of carbon dioxide that is unique to biofuels and due to the presence of the ester group in the reactant. The model also predicts ignition delay times and OH profiles very close to observed values in shock tube experiments fueled by n-decane. These model capabilities indicate that large n-alkanes can be good surrogates for large methyl esters and biodiesel fuels to predict overall reactivity, but some kinetic details, including early CO{sub 2} production from biodiesel fuels, can be predicted only by a detailed kinetic mechanism for a true methyl ester fuel. The present methyl decanoate mechanism provides a realistic kinetic tool for simulation of biodiesel fuels. (author)

• OSTI ID: 21081130
• Journal Information: Combustion and Flame, Journal Name: Combustion and Flame Journal Issue: 3 Vol. 154; ISSN CBFMAO; ISSN 0010-2180
• Country of Publication: United States
• Language: English

Related Subjects

09 BIOMASS FUELS
BIOFUELS
CARBON DIOXIDE
COMBUSTION KINETICS
DECANE
DIESEL FUELS
ESTERS
IGNITION
Methyl decanoate
OXIDATION
REACTIVITY
SIMULATION