Modeling of the oxidation of methyl esters - Validation for methyl hexanoate, methyl heptanoate, and methyl decanoate in a jet-stirred reactor

Journal Article · Mon Nov 15 00:00:00 EST 2010 · Combustion and Flame

DOI:https://doi.org/10.1016/J.COMBUSTFLAME.2010.03.012· OSTI ID:21379811

Glaude, Pierre Alexandre; Herbinet, Olivier; Bax, Sarah; Biet, Joffrey; Warth, Valerie; Battin-Leclerc, Frederique ^[1]

---

1. Laboratoire Reactions et Genie des Procedes, CNRS UPR 3349, Nancy-Universite, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex (France)

The modeling of the oxidation of methyl esters was investigated and the specific chemistry, which is due to the presence of the ester group in this class of molecules, is described. New reactions and rate parameters were defined and included in the software EXGAS for the automatic generation of kinetic mechanisms. Models generated with EXGAS were successfully validated against data from the literature (oxidation of methyl hexanoate and methyl heptanoate in a jet-stirred reactor) and a new set of experimental results for methyl decanoate. The oxidation of this last species was investigated in a jet-stirred reactor at temperatures from 500 to 1100 K, including the negative temperature coefficient region, under stoichiometric conditions, at a pressure of 1.06 bar and for a residence time of 1.5 s: more than 30 reaction products, including olefins, unsaturated esters, and cyclic ethers, were quantified and successfully simulated. Flow rate analysis showed that reactions pathways for the oxidation of methyl esters in the low-temperature range are similar to that of alkanes. (author)

• OSTI ID: 21379811
• Journal Information: Combustion and Flame, Vol. 157, Issue 11; Other Information: Elsevier Ltd. All rights reserved; ISSN 0010-2180
• Country of Publication: United States
• Language: English

Related Subjects

09 BIOMASS FUELS
CARBOXYLIC ACID ESTERS
OXIDATION
ALKENES
SIMULATION
VALIDATION
TEMPERATURE RANGE 0400-1000 K
ETHERS
TEMPERATURE COEFFICIENT
FLOW RATE
CHEMICAL REACTION KINETICS
STOICHIOMETRY
TEMPERATURE RANGE 1000-4000 K
PRESSURE RANGE KILO PA
BIOFUELS
COMBUSTION
Methyl esters
Methyl decanoate
Methyl heptanoate
Methyl hexanoate