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Molecular Dynamics Simulation of the Crystal Nucleation and Growth Behavior of Methane Hydrate in the Presence of the Surface and Nanopores of Porous Sediment
Yan, Ke-Feng1,2; Li, Xiao-Sen1,2; Chen, Zhao-Yang1,2; Xia, Zhi-Ming1,2; Xu, Chun-Gang1,2; Zhang, Zhiqiang3
2016-08-09
发表期刊LANGMUIR
卷号32期号:31页码:7975-7984
摘要The behavior of hydrate formation in porous sediment has been-widely studied because of its importance in the investigation of reservoirs and in the drilling of natural gas hydrate. However, it is difficult to understand the hydrate nucleation and growth mechanism on the surface and in the nanopores of porous media by experimental and numerical simulation methods. In this work, molecular dynamics simulations of the nucleation and growth of CH4 hydrate in the presence of the surface and nanopores of clay are carried out. The molecular configurations and microstructure properties are analyzed for systems containing one H2O hydrate layer (System A), three H2O hydrate layers (System B), and six H2O hydrate layers (System C) in both clay and the bulk solution. It is found that hydrate formation is more complex in porous media than in the pure bulk solution and that there is cooperativity between hydrate growth and molecular diffusion in clay nanopores. The hydroxylated edge sites of the clay surface could serve as a source of CH4 molecules to facilitate hydrate nucleation. The diffusion velocity of molecules is influenced by the growth of the hydrate that forms a block in the throats of the clay nanopore. Comparing hydrate growth in different clay pore sizes reveals that the pore size plays an important role in hydrate growth and molecular diffusion in clay. This simulation study provides the microscopic mechanism of hydrate nucleation and growth in porous media, which can be favorable for the investigation of the formation of natural gas hydrate in sediments.
文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
资助者National Science Fund for Distinguished Young Scholars of China(51225603) ; National Natural Science Fund(21306194 ; International Science & Technology Cooperation Program of China(2015DFA61790) ; Science & Technology Program of Guangzhou(y307j21001) ; 51376184 ; 51276182) ; National Science Fund for Distinguished Young Scholars of China(51225603) ; National Natural Science Fund(21306194 ; International Science & Technology Cooperation Program of China(2015DFA61790) ; Science & Technology Program of Guangzhou(y307j21001) ; 51376184 ; 51276182)
DOI10.1021/acs.langmuir.6b01601
研究领域[WOS]Chemistry ; Materials Science
关键词[WOS]CARBON-DIOXIDE ; MONTE-CARLO ; PORE-SIZE ; MONTMORILLONITE CLAY ; CLATHRATE HYDRATE ; PHASE-EQUILIBRIA ; AQUEOUS METHANE ; FORCE-FIELD ; WATER ; MEDIA
收录类别SCI
语种英语
资助者National Science Fund for Distinguished Young Scholars of China(51225603) ; National Natural Science Fund(21306194 ; International Science & Technology Cooperation Program of China(2015DFA61790) ; Science & Technology Program of Guangzhou(y307j21001) ; 51376184 ; 51276182) ; National Science Fund for Distinguished Young Scholars of China(51225603) ; National Natural Science Fund(21306194 ; International Science & Technology Cooperation Program of China(2015DFA61790) ; Science & Technology Program of Guangzhou(y307j21001) ; 51376184 ; 51276182)
WOS类目Chemistry, Multidisciplinary ; Chemistry, Physical ; Materials Science, Multidisciplinary
WOS记录号WOS:000381320500033
引用统计
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/11909
专题中国科学院广州能源研究所
作者单位1.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 310640, Guangdong, Peoples R China
2.Guangdong Key Lab New & Renewable Energy Res & De, Guangzhou 510640, Guangdong, Peoples R China
3.Taiyuan Univ Technol, Coll Min Engn, Taiyuan 030024, Peoples R China
推荐引用方式
GB/T 7714
Yan, Ke-Feng,Li, Xiao-Sen,Chen, Zhao-Yang,et al. Molecular Dynamics Simulation of the Crystal Nucleation and Growth Behavior of Methane Hydrate in the Presence of the Surface and Nanopores of Porous Sediment[J]. LANGMUIR,2016,32(31):7975-7984.
APA Yan, Ke-Feng,Li, Xiao-Sen,Chen, Zhao-Yang,Xia, Zhi-Ming,Xu, Chun-Gang,&Zhang, Zhiqiang.(2016).Molecular Dynamics Simulation of the Crystal Nucleation and Growth Behavior of Methane Hydrate in the Presence of the Surface and Nanopores of Porous Sediment.LANGMUIR,32(31),7975-7984.
MLA Yan, Ke-Feng,et al."Molecular Dynamics Simulation of the Crystal Nucleation and Growth Behavior of Methane Hydrate in the Presence of the Surface and Nanopores of Porous Sediment".LANGMUIR 32.31(2016):7975-7984.
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