Molecular dynamics simulation of the partial oxidation of methane to produce acetylene

被引：9

作者：

Chen, Xiang ^{[1
]}

Chen, Donger ^{[1
]}

Gan, Li-Hua ^{[1
]}

机构：

[1] Southwest Univ, Sch Chem & Chem Engn, Chongqing 400715, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 771卷 / 771期

基金：

中国国家自然科学基金;

关键词：

Methane; Partial oxidation; Acetylene; Reactive force field molecular dynamics; REACTIVE FORCE-FIELD; COMBUSTION; REAXFF; PYROLYSIS; GAS; TEMPERATURE; FEEDSTOCK; SYNGAS;

D O I：

10.1016/j.cplett.2021.138559

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The partial oxidation of methane (POM) to produce C2H2 is studied using the reactive force field molecular dynamics method. The results show that POM include oxidation reactions to generate free radicals and release heat, and cracking and reforming reactions to form C2H2 and other species. C2H3 and C2HnO (n = 1,2,3) are the main precursors of C2H2. The yield of C2H2 is depended on the species produced during the heating period. The optimal process parameters are obtained. These results provide a reference for the optimization of process parameters.

引用

页数：9

共 38 条

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