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Stress Sensitivity for the Occurrence of Coalbed Gas Outbursts: A Reactive Force Field Molecular Dynamics Study

文献类型：期刊论文

作者Wang, Jin2,6; Hou, Quanlin3,4; Zeng, Fangui2,6; Guo, Guang-Jun1,4,5
刊名ENERGY & FUELS
出版日期2021-04-01
卷号35期号:7页码:5801-5807
ISSN号0887-0624
DOI10.1021/acs.energyfuels.0c04201
英文摘要Coalbed gas outburst processes commonly occur in ductile shear zones and release gas quantities that far exceed the maximum gas adsorption capacity of coal seams. Although outburst accidents pose a serious safety hazard, this process has long remained poorly understood at a molecular level. In this work, we use reactive force field molecular dynamics simulations to analyze the influence of stress on the mechanochemical decomposition reactions and products of coal macromolecular models. The results indicate that a maximum of reaction amounts occurs upon changing the external force for the mechanochemical reactivity of bituminous coal under working conditions. This implies that gas generation readily occurs over a suitable stresssensitive range, which can be used to qualitatively explain why coalbed gas outbursts typically occur in ductile shear zones. When a force is too large, it can cause brittle fracture and is less likely to initiate mechanochemical reactions that generate gas, whereas a too small of a force is insufficient to trigger chemical changes of the coal macromolecular structure. The anisotropic properties of coal must also be considered in terms of mechanochemical reactions. Coal molecules can generate different kinds of gases when driven by external forces in different orientations. The simulation results provide important insights into coalbed gas outburst characteristics and the anisotropic nature of coal. Only by comprehensively considering stress factors will it be possible to understand the occurring conditions of coalbed gas outbursts.
WOS关键词TECTONIC DEFORMATION ; CHEMICAL-STRUCTURE ; DEFORMED COALS ; MECHANISMS ; ANTHRACITE ; METHANE ; COALIFICATION ; TEMPERATURES ; GENERATION ; REAXFF
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
WOS记录号WOS:000636902800019
出版者AMER CHEMICAL SOC
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/132A11/101175]  
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, Inst Geol & Geophys, Key Lab Petr Resource Res, Beijing 100029, Peoples R China
2.Taiyuan Univ Technol, Dept Earth Sci & Engn, Shanxi Key Lab Coal & Coal Measure Gas Geol, Taiyuan 030024, Shanxi, Peoples R China
3.Chinese Acad Sci, Key Lab Computat Geodynam, Beijing 100049, Peoples R China
4.Univ Chinese Acad Sci, Coll Earth & Planetary Sci, Beijing 100049, Peoples R China
5.Chinese Acad Sci, Innovat Acad Earth Sci, Beijing 100029, Peoples R China
6.Taiyuan Univ Technol, Key Lab Coal Sci & Technol, Taiyuan 030024, Shanxi, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Jin,Hou, Quanlin,Zeng, Fangui,et al. Stress Sensitivity for the Occurrence of Coalbed Gas Outbursts: A Reactive Force Field Molecular Dynamics Study[J]. ENERGY & FUELS,2021,35(7):5801-5807.
APA Wang, Jin,Hou, Quanlin,Zeng, Fangui,&Guo, Guang-Jun.(2021).Stress Sensitivity for the Occurrence of Coalbed Gas Outbursts: A Reactive Force Field Molecular Dynamics Study.ENERGY & FUELS,35(7),5801-5807.
MLA Wang, Jin,et al."Stress Sensitivity for the Occurrence of Coalbed Gas Outbursts: A Reactive Force Field Molecular Dynamics Study".ENERGY & FUELS 35.7(2021):5801-5807.

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来源：地质与地球物理研究所

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