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Gas generation mechanisms of bituminous coal under shear stress based on ReaxFF molecular dynamics simulation

文献类型：期刊论文

作者Wang, Jin4,5; Hou, Quanlin3; Zeng, Fangui4,5; Guo, Guang-Jun1,2,3
刊名FUEL
出版日期2021-08-15
卷号298页码:9
ISSN号0016-2361
关键词Bituminous coal Mechanolysis mechanism Gas generation Free radicals ReaxFF MD
DOI10.1016/j.fuel.2021.120240
英文摘要Although research on the relationship between coal functional groups and tectonic stress has made great progress in recent years, the evolution of the morphology and chemical structures of coal macromolecules under tectonic stress is still unclear. We used reactive force field molecular dynamics (ReaxFF MD) simulations to explore the gas generation mechanisms of high-volatile bituminous coal model under shear stress. Several interesting results were found. First, in the absence of frictional heat, shear stress can act on the macromolecular structures of coal directly and generate gases, such as CH4, CO2, H2O, H2, and CO. Second, under the action of shear stress, coal macromolecular structures will generate a variety of free radicals, such as center dot OH, center dot H, center dot CH3, and many small free radical fragments or monocyclic radicals. These detached free radicals may combine with each other or attach to other structures to promote further reactions. Third, in the entire macromolecular network, many components may participate in the reactions as "catalysts", providing conditions for the contact of various small free radicals. For the first time, we have obtained direct simulation evidence of the gas generation mechanisms of coal via mechanolysis instead of relying on frictional heat. These results are a beneficial supplement to understand the coalification process.
WOS关键词TECTONIC DEFORMATION ; CHEMICAL-STRUCTURE ; DEFORMED COALS ; ANTHRACITE ; TEMPERATURES ; PYROLYSIS ; FIELD ; MD
资助项目National Natural Science Foundation of China[U1910204] ; National Natural Science Foundation of China[41772164] ; National Natural Science Foundation of China[42003067] ; National Natural Science Foundation of China[41973077] ; National Natural Science Foundation of China[20181101013] ; China Postdoctoral Science Foundation[2020M680917]
WOS研究方向Energy & Fuels ; Engineering
语种英语
出版者ELSEVIER SCI LTD
WOS记录号WOS:000647790000001
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 ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation
源URL[http://ir.iggcas.ac.cn/handle/132A11/101165]  
专题地质与地球物理研究所_中国科学院油气资源研究重点实验室
通讯作者Zeng, Fangui; Guo, Guang-Jun
作者单位1.Chinese Acad Sci, Innovat Acad Earth Sci, Beijing 100029, Peoples R China
2.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Petr Resource Res, Beijing 100029, Peoples R China
3.Univ Chinese Acad Sci, Coll Earth & Planetary Sci, Beijing 100049, Peoples R China
4.Taiyuan Univ Technol, Key Lab Coal Sci & Technol, Taiyuan 030024, Peoples R China
5.Taiyuan Univ Technol, Dept Earth Sci & Engn, Shanxi Key Lab Coal & Coal Measure Gas Geol, Taiyuan 030024, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Jin,Hou, Quanlin,Zeng, Fangui,et al. Gas generation mechanisms of bituminous coal under shear stress based on ReaxFF molecular dynamics simulation[J]. FUEL,2021,298:9.
APA Wang, Jin,Hou, Quanlin,Zeng, Fangui,&Guo, Guang-Jun.(2021).Gas generation mechanisms of bituminous coal under shear stress based on ReaxFF molecular dynamics simulation.FUEL,298,9.
MLA Wang, Jin,et al."Gas generation mechanisms of bituminous coal under shear stress based on ReaxFF molecular dynamics simulation".FUEL 298(2021):9.

入库方式： OAI收割

来源：地质与地球物理研究所

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