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Molecular dynamics simulations of CH4 diffusion in kaolinite: influence of water content

查看全文 作　　者：Bin [1]Zhang;Jianting [2]Kang;Tianhe [1]Kang;Guanxian [2]Kang;Guofei [1,3]Zhao 高影响力作者 机构地区：[1]Key Laboratory of In-situ Property-Improving Mining of Ministry of Education,Taiyuan University of Technology,Taiyuan 030024,People's Republic of China;[2]College of Safety and Emergency Management Engineering,Taiyuan University of Technology,Taiyuan 030024,People's Republic of China;[3]Shanxi Institute of Energy,Jinzhong 030600,People's Republic of China高影响力机构 出　　处：《International Journal of Coal Science & Technology》索引2019年第6卷第4期,共8页高影响力期刊 基　　金：This research was financially supported by the National Natural Science Foundation of China(Nos.U1810102,51974194);The use of the Materials Studio software package,which is supported by the Key Laboratory of Coal Science and Technology of the Ministry of Education and Shanxi Province,is gratefully acknowledged. 摘　　要：Understanding the interaction of CH4 with kaolinite is significant for researchers in the fields of coalbed CH4 and shale gas.The diffusion behaviors of CH4 in kaolinite with water contents ranging from 0 to 5 wt% have been analyzed by molecular dynamics simulations.The results of the simulations indicate that CH4 molecules can jump between adjacent holes in the kaolinite matrix.CH4 diffusion coefficient was very low (3.28 × 10-9 m2/s) and increased linearly with the increasing of water content.As the water content decreased,the value of radial distribution function first peak between CH4 and oxygen was larger,meaning that with lower water content,the interaction energy between CH4 and oxygen in kaolinite is stronger.The interaction between CH4 and water is linearly positively correlated with water content,in contrast,the interaction energy between kaolinite and water as well as between kaolinite and CH4 decreased linearly with increasing water content.On the other hand,the diffusion of CH4 molecules adsorbed on the surfaces also can be accelerated by the fast diffusion of water molecules in the middle micropore of the kaolinite. 关 键 词：MOLECULAR dynamics KAOLINITE Water CONTENT DIFFUSION INTERACTION energy
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