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Obtaining a reduced kinetic mechanism for Methyl Butanoate

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Abstract

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, \(C_3H_7COOCH_3\)) 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.

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Acknowledgements

This research is being developed at UFRGS, Federal University of Rio Grande do Sul. Professor De Bortoli gratefully acknowledges the financial support from CNPq, Conselho Nacional de Desenvolvimento Científico e Tecnológico, under Grant 303816/2015-5.

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Authors and Affiliations

  1. Graduate Program in Applied Mathematics (PPGMAp), UFRGS, Av. Bento Gonçalves 9500, P. O. Box 15080, Porto Alegre, RS, 91.509-900, Brazil

    A. L. De Bortoli

  2. Graduate Program in Chemical Engineering (PPGEQ), UFRGS, R. Eng. Luis Englert s/n, Porto Alegre, RS, 90.040-040, Brazil

    F. N. Pereira

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  1. A. L. De Bortoli
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Correspondence to A. L. De Bortoli.

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De Bortoli, A.L., Pereira, F.N. Obtaining a reduced kinetic mechanism for Methyl Butanoate. J Math Chem 57, 812–833 (2019). https://doi.org/10.1007/s10910-018-0984-4

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  • DOI: https://doi.org/10.1007/s10910-018-0984-4

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