A ReaxFF molecular dynamics (MD) simulation for the hydrogenation reaction with coal related model compounds

被引：29

作者：

Chen, Bo ^{[1
]}

Diao, Zhi-Jun ^{[2
]}

Zhao, Yu-Lan ^{[1
]}

Ma, Xiao-Xun ^{[1
]}

机构：

[1] NW Univ Xian, Sch Chem Engn, Xian 710069, Shaanxi, Peoples R China

[2] NW Univ Xian, Coll Urban & Environm Sci, Xian 710127, Shaanxi, Peoples R China

来源：

FUEL | 2015年 / 154卷

基金：

中国国家自然科学基金;

关键词：

Hydrogenation; ReaxFF; Reactive dynamics simulations; Liquefaction; Initiation reaction; FORCE-FIELD; LIQUEFACTION CONDITIONS; THERMAL-DECOMPOSITION; HYDROGENOLYSIS; HYDROCRACKING; CHEMISTRY; MECHANISMS; INITIATION; SOLVENTS;

D O I：

10.1016/j.fuel.2015.03.076

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

The hydrogenation reaction of several common coal related model compounds was simulated using the ReaxFF MD method. The results showed that the active sites for the hydrogenation initiation reaction were not only related to the superdelocalizability (S-r), but also related to the steric hindrance effect. Since the activation energy required was low, the hydrogenation initiation reaction mainly occurred at the aromatic ortho-position of substituents even if the hydrogenated free radicals formed by H-center dot attaching to the substitution site was more thermodynamically stable. This indicates that the hydrogenation initiation reaction was mainly controlled by kinetics. The hydrogenated products observed in the ReaxFF MD simulation were analyzed. It was found that the ReaxFF MD simulation results were consistent with the experimental results for hydrogenation in a sulfur-free system. Therefore, the ReaxFF MD simulation provides an effective approach towards the study of the hydrogenation reaction at a molecular level. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：114 / 122

页数：9

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