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Reaction Mechanism of Pyrolysis and Combustion of Methyl Oleate: A ReaxFF-MD Analysis

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  • Yu Wei

    (Faculty of Metallurgy and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, China
    State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming 650093, China)

  • Xiaohui Zhang

    (Faculty of Metallurgy and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, China
    State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming 650093, China)

  • Shan Qing

    (Faculty of Metallurgy and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, China)

  • Hua Wang

    (Faculty of Metallurgy and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, China
    State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming 650093, China)

Abstract

As an emerging environmentally friendly fuel, biodiesel has excellent fuel properties comparable to those of petrochemical diesel. Oleic acid methyl ester, as the main component of biodiesel, has the characteristics of high cetane number and low emission rate of harmful gases. However, the comprehensive chemical conversion pathway of oleic acid methyl ester is not clear. In this paper, the reactive force field molecular dynamics simulation (ReaxFF-MD) method is used to construct a model of oleic acid methyl ester pyrolysis and combustion system. Further, the chemical conversion kinetics process at high temperatures (2500 K–3500 K) was studied, and a chemical reaction network was drawn. The research results show that the density of the system has almost no effect on the decomposition activation energy of oleic acid methyl ester, and the activation energies of its pyrolysis and combustion processes are 190.02 kJ/mol and 144.89 kJ/mol, respectively. Ethylene, water and carbon dioxide are the dominant and most accumulated products. From the specific reaction mechanism, the main pyrolysis path of oleic acid methyl ester is the breakage of the C-C bond to produce small molecule intermediates, and subsequent transformation of the ester group radical into carbon oxides. The combustion path is the evolution of long-chain alkanes into short-carbon-chain gaseous products, and these species are further burned to form stable CO 2 and H 2 O. This study further discusses the microscopic combustion kinetics of biodiesel, providing a reference for the construction of biodiesel combustion models. Based on this theoretical study, the understanding of free radicals, intermediates, and products in the pyrolysis and combustion of biomass can be deepened.

Suggested Citation

  • Yu Wei & Xiaohui Zhang & Shan Qing & Hua Wang, 2024. "Reaction Mechanism of Pyrolysis and Combustion of Methyl Oleate: A ReaxFF-MD Analysis," Energies, MDPI, vol. 17(14), pages 1-14, July.
    • Handle: RePEc:gam:jeners:v:17:y:2024:i:14:p:3536-:d:1438063
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    References listed on IDEAS

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    2. Glisic, Sandra B. & Pajnik, Jelena M. & Orlović, Aleksandar M., 2016. "Process and techno-economic analysis of green diesel production from waste vegetable oil and the comparison with ester type biodiesel production," Applied Energy, Elsevier, vol. 170(C), pages 176-185.
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