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Mechanolysis mechanisms of the fused aromatic rings of anthracite coal under shear stress

文献类型：期刊论文

作者Wang, Jin1,2,3; Guo, Guang-Jun1,2,3; Han, Yuzhen3,4; Hou, Quanlin3,4; Geng, Ming1,2; Zhang, Zhengcai2,5
刊名FUEL
出版日期2019-10-01
卷号253页码:1247-1255
关键词Anthracite coal Mechanolysis mechanism Fused aromatic ring Coalification ReaxFF MD
ISSN号0016-2361
DOI10.1016/j.fuel.2019.05.117
英文摘要The fused aromatic rings (FARs) of coal are considered to be relatively stable during coalification. However, it is speculated that defects may form in FARs during the deformation of coals under tectonic stress. In order to investigate the possibly existed mechanolysis reactions of FARs, we performed molecular dynamics simulations with the reactive force field to study an anthracite coal model under shear stress. The results show that the FAR rupture reactions occur much more efficiently than expected. There are two important ways to initiate FAR rupture: attacked rupture and direct rupture. Among the mechanisms, two types of rearrangement reactions play crucial roles. The first type is intra-ring rearrangement where the FAR forms a three-membered ring and a five-membered ring before rupture. The second type is extra-ring rearrangement where the location of substituent group changes. Both rearrangement reactions determine which bond in the FAR preferentially breaks but in different manners, and then promote the subsequent reactions. Comparing to pyrolysis mechanism, mechanolysis mechanism follows completely different reaction pathways and result in different products. This research will aid in understanding the reaction mechanisms of coal mechanochemistry, and it opposes the traditional standpoint that the FARs of coal are relatively stable and very hard to be destroyed during coalification.
WOS关键词REACTIVE FORCE-FIELD ; MOLECULAR-DYNAMICS SIMULATIONS ; CHEMICAL-STRUCTURE ; DEFORMED COALS ; REAXFF ; PYROLYSIS ; MECHANOCHEMISTRY ; DEFORMATION ; METHANE ; TEMPERATURES
资助项目National Natural Science Foundation of China[41772164] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDB10020301] ; National Key Research and Development Program of China[2016YFC0600401]
WOS研究方向Energy & Fuels ; Engineering
语种英语
WOS记录号WOS:000471841600120
出版者ELSEVIER SCI LTD
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China
源URL[http://ir.iggcas.ac.cn/handle/132A11/92512]  
专题地质与地球物理研究所_中国科学院地球与行星物理重点实验室
通讯作者Guo, Guang-Jun; Hou, Quanlin
作者单位1.Chinese Acad Sci, Key Lab Earth & Planetary Phys, Inst Geol & Geophys, Beijing 100029, Peoples R China
2.Chinese Acad Sci, Inst Earth Sci, Beijing 100029, Peoples R China
3.Univ Chinese Acad Sci, Coll Earth & Planetary Sci, Beijing 100049, Peoples R China
4.Chinese Acad Sci, Key Lab Computat Geodynam, Beijing 100049, Peoples R China
5.Chinese Acad Sci, Key Lab Petr Resources Res, Inst Geol & Geophys, Beijing 100029, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Jin,Guo, Guang-Jun,Han, Yuzhen,et al. Mechanolysis mechanisms of the fused aromatic rings of anthracite coal under shear stress[J]. FUEL,2019,253:1247-1255.
APA Wang, Jin,Guo, Guang-Jun,Han, Yuzhen,Hou, Quanlin,Geng, Ming,&Zhang, Zhengcai.(2019).Mechanolysis mechanisms of the fused aromatic rings of anthracite coal under shear stress.FUEL,253,1247-1255.
MLA Wang, Jin,et al."Mechanolysis mechanisms of the fused aromatic rings of anthracite coal under shear stress".FUEL 253(2019):1247-1255.

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来源：地质与地球物理研究所

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