Molecular dynamics simulations of CH4 diffusion in kaolinite: influence of water content
Bin Zhang
Jianting Kang
Tianhe Kang
Guanxian Kang
Guofei Zhao
1.Key Laboratory of In-situ Property-Improving Mining of Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, People's Republic of China2.College of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan 030024, People's Republic of China3.Key Laboratory of In-situ Property-Improving Mining of Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, People's Republic of China;Shanxi Institute of Energy, Jinzhong 030600, People's Republic of China
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.
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论文发表日期：2019-01-01
在线出版日期：2025-08-15（本平台首次上网日期，不代表文献的发表时间）
页数：8( 556-563 )
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