Reaction Mechanism of Pyrolysis and Combustion of Methyl Oleate: A ReaxFF-MD Analysis DOI Creative Commons
Wei Yu,

Xiaohui Zhang,

Shan Qing

и другие.

Energies, Год журнала: 2024, Номер 17(14), С. 3536 - 3536

Опубликована: Июль 18, 2024

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 biodiesel, characteristics high cetane number and low emission rate harmful gases. However, comprehensive chemical conversion pathway oleic ester is not clear. In this paper, reactive force field molecular dynamics simulation (ReaxFF-MD) method used construct a model pyrolysis combustion system. Further, kinetics process at temperatures (2500 K–3500 K) was studied, reaction network drawn. The research results show that density system almost no effect on decomposition activation energy energies its processes are 190.02 kJ/mol 144.89 kJ/mol, respectively. Ethylene, water carbon dioxide dominant most accumulated products. From specific mechanism, path breakage C-C bond produce small molecule intermediates, subsequent transformation group radical into oxides. evolution long-chain alkanes short-carbon-chain gaseous products, these species further burned form stable CO2 H2O. This study discusses microscopic providing reference for construction models. Based theoretical study, understanding free radicals, products in biomass can be deepened.

Язык: Английский

Reaction Mechanism of Pyrolysis and Combustion of Methyl Oleate: A ReaxFF-MD Analysis DOI Creative Commons
Wei Yu,

Xiaohui Zhang,

Shan Qing

и другие.

Energies, Год журнала: 2024, Номер 17(14), С. 3536 - 3536

Опубликована: Июль 18, 2024

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 biodiesel, characteristics high cetane number and low emission rate harmful gases. However, comprehensive chemical conversion pathway oleic ester is not clear. In this paper, reactive force field molecular dynamics simulation (ReaxFF-MD) method used construct a model pyrolysis combustion system. Further, kinetics process at temperatures (2500 K–3500 K) was studied, reaction network drawn. The research results show that density system almost no effect on decomposition activation energy energies its processes are 190.02 kJ/mol 144.89 kJ/mol, respectively. Ethylene, water carbon dioxide dominant most accumulated products. From specific mechanism, path breakage C-C bond produce small molecule intermediates, subsequent transformation group radical into oxides. evolution long-chain alkanes short-carbon-chain gaseous products, these species further burned form stable CO2 H2O. This study discusses microscopic providing reference for construction models. Based theoretical study, understanding free radicals, products in biomass can be deepened.

Язык: Английский

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