694 / 2019-04-30 19:23:51

Theoretical dynamics of Methyl Butyrate and its impact of flame speed

DFT, Theoretical dynamics, CHEMKIN

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In this study, the chemical reaction kinetics of methyl butyrate H extraction reaction was calculated by quantum chemical method and fitted into the form of Arrhenius. The results show that the H-abstraction reaction rate constant at the 3 position is the largest, and the results are consistent with the experimental results. At the same time, the chemical kinetics and sensitivity analysis were carried out using the CHEMKIN program. The results show that H2O has a significant influence on the production and consumption of OH and CO2. At the same time, free radicals may reduce NO to N2.