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Molecular dynamics simulation for surface melting and self-preservation effect of methane hydrate

文献类型：期刊论文

作者Ding LiYing1,2; Geng ChunYu1,2; Zhao YueHong1; He XianFeng1; Wen Hao1
刊名SCIENCE IN CHINA SERIES B-CHEMISTRY
出版日期2008-07-01
卷号51期号:7页码:651-660
关键词gas hydrate surface melting self-preservation effect molecular dynamics
ISSN号1006-9291
其他题名Sci. China Ser. B-Chem.
中文摘要The surface melting process of structure sI methane hydrate is simulated at T = 240, 260, 280, and 300 K using NVT molecular dynamics method. The simulation results show that a quasi-liquid layer will be formed during the melting process. The density distribution, translation, orientation, and dynamic properties of water molecules in the quasi-liquid layer are calculated as a function of the distance normal to the interface, which indicates the performance of quasi-liquid layer exhibits a continuous change from crystal-like to liquid-like. The quasi-liquid layer plays as a resistance of mass transfer restraining the diffusion of water and methane molecules during the melting process. The resistance of quasi-liquid layer will restrain methane molecules diffuse from hydrate phase to gas phase and slow the melting process, which can be considered as a possible mechanism of self-preservation effect. The performance of quasi-liquid layer is more crystal-like when the temperature is lower than the melting-point of water, which will exhibit an obvious self-preservation. The self-preservation will weaken while the temperature is higher than the melting-point of water because of the liquid-like performance of the quasi-liquid layer.
英文摘要The surface melting process of structure sI methane hydrate is simulated at T = 240, 260, 280, and 300 K using NVT molecular dynamics method. The simulation results show that a quasi-liquid layer will be formed during the melting process. The density distribution, translation, orientation, and dynamic properties of water molecules in the quasi-liquid layer are calculated as a function of the distance normal to the interface, which indicates the performance of quasi-liquid layer exhibits a continuous change from crystal-like to liquid-like. The quasi-liquid layer plays as a resistance of mass transfer restraining the diffusion of water and methane molecules during the melting process. The resistance of quasi-liquid layer will restrain methane molecules diffuse from hydrate phase to gas phase and slow the melting process, which can be considered as a possible mechanism of self-preservation effect. The performance of quasi-liquid layer is more crystal-like when the temperature is lower than the melting-point of water, which will exhibit an obvious self-preservation. The self-preservation will weaken while the temperature is higher than the melting-point of water because of the liquid-like performance of the quasi-liquid layer.
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]GAS ; INTERFACE ; MODEL
收录类别SCI
原文出处://WOS:000256964800008
语种英语
WOS记录号WOS:000256964800008
公开日期2013-10-08
版本出版稿
源URL[http://ir.ipe.ac.cn/handle/122111/2732]  
专题过程工程研究所_研究所（批量导入）
作者单位1.Chinese Acad Sci, Inst Proc Engn, Key Lab Multi Phase React, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714		 Ding LiYing,Geng ChunYu,Zhao YueHong,et al. Molecular dynamics simulation for surface melting and self-preservation effect of methane hydrate[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2008,51(7):651-660.
APA Ding LiYing,Geng ChunYu,Zhao YueHong,He XianFeng,&Wen Hao.(2008).Molecular dynamics simulation for surface melting and self-preservation effect of methane hydrate.SCIENCE IN CHINA SERIES B-CHEMISTRY,51(7),651-660.
MLA Ding LiYing,et al."Molecular dynamics simulation for surface melting and self-preservation effect of methane hydrate".SCIENCE IN CHINA SERIES B-CHEMISTRY 51.7(2008):651-660.

入库方式： OAI收割

来源：过程工程研究所

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