Molecular dynamics simulations of the mechanisms of thermal conduction in methane hydrates

doi:10.1007/s11426-011-4473-x

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	Molecular dynamics simulations of the mechanisms of thermal conduction in methane hydrates
	Wan LiHua; Liang DeQing; Wu NengYou; Guan JinAn
	2012
发表期刊	SCIENCE CHINA-CHEMISTRY
卷号	55 期号:1 页码:167-174
摘要	The thermal conductivity of methane hydrate is an important physical parameter affecting the processes of methane hydrate exploration, mining, gas hydrate storage and transportation as well as other applications. Equilibrium molecular dynamics simulations and the Green-Kubo method have been employed for systems from fully occupied to vacant occupied sI methane hydrate in order to estimate their thermal conductivity. The estimations were carried out at temperatures from 203.15 to 263.15 K and at pressures from 3 to 100 MPa. Potential models selected for water were TIP4P, TIP4P-Ew, TIP4P/2005, TIP4P-FQ and TIP4P/Ice. The effects of varying the ratio of the host and guest molecules and the external thermobaric conditions on the thermal conductivity of methane hydrate were studied. The results indicated that the thermal conductivity of methane hydrate is essentially determined by the cage framework which constitutes the hydrate lattice and the cage framework has only slightly higher thermal conductivity in the presence of the guest molecules. Inclusion of more guest molecules in the cage improves the thermal conductivity of methane hydrate. It is also revealed that the thermal conductivity of the sI hydrate shows a similar variation with temperature. Pressure also has an effect on the thermal conductivity, particularly at higher pressures. As the pressure increases, slightly higher thermal conductivities result. Changes in density have little impact on the thermal conductivity of methane hydrate.
文章类型	Article
关键词	Methane Hydrate Thermal Conductivity Molecular Dynamics Simulation
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1007/s11426-011-4473-x
研究领域[WOS]	Chemistry
关键词[WOS]	CLATHRATE HYDRATE ; POTENTIAL FUNCTIONS ; LIQUID WATER ; MODEL ; ICE ; SPECTROSCOPY
收录类别	SCI
语种	英语
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000298968200023
引用统计	被引频次：9[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.giec.ac.cn/handle/344007/10560
专题	中国科学院广州能源研究所
作者单位	Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Renewable Energy & Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China
推荐引用方式 GB/T 7714	Wan LiHua,Liang DeQing,Wu NengYou,et al. Molecular dynamics simulations of the mechanisms of thermal conduction in methane hydrates[J]. SCIENCE CHINA-CHEMISTRY,2012,55(1):167-174.
APA	Wan LiHua,Liang DeQing,Wu NengYou,&Guan JinAn.(2012).Molecular dynamics simulations of the mechanisms of thermal conduction in methane hydrates.SCIENCE CHINA-CHEMISTRY,55(1),167-174.
MLA	Wan LiHua,et al."Molecular dynamics simulations of the mechanisms of thermal conduction in methane hydrates".SCIENCE CHINA-CHEMISTRY 55.1(2012):167-174.