Obtaining a reduced kinetic mechanism for Methyl Butanoate

The computational treatment of detailed kinetic reaction mechanisms for combustion is expensive, especially in the case of biodiesel fuels. In this way, great efforts in the search of techniques for the development of reduced kinetic mechanisms have been observed. As Methyl Butanoate (MB, C 3 H 7 C...

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Bibliographic Details
Published in:Journal of mathematical chemistry 2019-03, Vol.57 (3), p.812-833
Main Authors: De Bortoli, A. L., Pereira, F. N.
Format: Article
Language:English
Subjects:
Artificial intelligence
Biodiesel fuels
Chains
Chemistry
Chemistry and Materials Science
Esters
Math. Applications in Chemistry
Organic chemistry
Original Paper
Physical Chemistry
Reaction mechanisms
Reduction
Strategy
Theoretical and Computational Chemistry
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Summary:The computational treatment of detailed kinetic reaction mechanisms for combustion is expensive, especially in the case of biodiesel fuels. In this way, great efforts in the search of techniques for the development of reduced kinetic mechanisms have been observed. As Methyl Butanoate (MB, C 3 H 7 C O O C H 3 ) is an essential model frequently used to represent the ester group of reactions in saturated methyl esters of large chain, this paper proposes a reduction strategy and uses it to obtain a reduced kinetic mechanism for the MB. The reduction strategy consists in the use of artificial intelligence to define the main chain and produce a skeletal mechanism, apply the traditional hypotheses of steady-state and partial equilibrium, and justify these assumptions through an asymptotic analysis. The main advantage of the strategy employed here is to reduce the work required to solve the system of chemical equations by two orders of magnitude for MB, since the number of reactions is decreased in the same order.
ISSN:0259-9791
1572-8897
DOI:10.1007/s10910-018-0984-4