Obtaining a reduced kinetic mechanism for Methyl Butanoate
| Autor: | F.N. Pereira, A. L. De Bortoli |
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| Rok vydání: | 2018 |
| Předmět: |
Work (thermodynamics)
Reaction mechanism Asymptotic analysis Reduction strategy 010304 chemical physics Applied Mathematics 010102 general mathematics General Chemistry Combustion 01 natural sciences Chemical equation Chain (algebraic topology) 0103 physical sciences 0101 mathematics Biological system Order of magnitude Mathematics |
| Zdroj: | Journal of Mathematical Chemistry. 57:812-833 |
| ISSN: | 1572-8897 0259-9791 |
| DOI: | 10.1007/s10910-018-0984-4 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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