Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor

doi:10.3866/PKU.WHXB20090315

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	Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor
其他题名	热力学抑制剂作用下甲烷水合物分解过程的分子动力学模拟
	Wan Li-Hua1,2,3 ; Yan Ke-Feng1,3 ; Li Xiao-Sen1,3 ; Fan Shuan-Shi 4
	2009-03-01
发表期刊	ACTA PHYSICO-CHIMICA SINICA
ISSN	1000-6818
卷号	25 期号:3 页码:486-494
通讯作者	lixs@ms.giec.ac.cn
摘要	The dissociation of methane hydrate in the presence of ethylene glycol (11.45 mol.L-1) at 277.0 K was studied using canonical ensemble (NVT) molecular dynamics simulations. Results show that hydrate dissociation starts from the surface layer of the solid hydrate and then gradually expands to the internal layer. Thus, the solid structure gradually shrinks until it disappears. A distortion of the hydrate lattice structure occurs first and then the hydrate evolves from a fractured frame to a fractional fragment. Finally, water molecules in the hydrate construction exist in the liquid state. The inner dissociating layer is, additionally, coated by a liquid film formed from outer dissociated water molecules outside. This film inhibits the mass transfer performance of the inner molecules during the hydrate dissociation process.
文章类型	Article
其他摘要	The dissociation of methane hydrate in the presence of ethylene glycol (11.45 mol.L-1) at 277.0 K was studied using canonical ensemble (NVT) molecular dynamics simulations. Results show that hydrate dissociation starts from the surface layer of the solid hydrate and then gradually expands to the internal layer. Thus, the solid structure gradually shrinks until it disappears. A distortion of the hydrate lattice structure occurs first and then the hydrate evolves from a fractured frame to a fractional fragment. Finally, water molecules in the hydrate construction exist in the liquid state. The inner dissociating layer is, additionally, coated by a liquid film formed from outer dissociated water molecules outside. This film inhibits the mass transfer performance of the inner molecules during the hydrate dissociation process.
关键词	Gas Hydrate Molecular Dynamics Ethylene Glycol Solution Dissociation
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.3866/PKU.WHXB20090315
研究领域[WOS]	Chemistry
URL	查看原文
关键词[WOS]	ETHYLENE-GLYCOL ; CRYSTAL-STRUCTURE ; HEAT ; 2-AMINOETHANOL ; LIQUIDS
收录类别	SCI
语种	英语
项目资助者	国家自然科学基金(20676133);国家高技术研究发展计划项目(2006AA05Z319);中国科学院重大科研装备项目(YZ200717);广东省自然科学基金(06020461)
WOS类目	Chemistry, Physical
WOS记录号	WOS:000264422200015
引用统计	被引频次：14[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/344007/3360
专题	中国科学院广州能源研究所
作者单位	1.Chinese Acad Sci, Ctr Gas Hydrate res, Guangzhou Inst Energy Convers, Guangzhou 510640, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Key Lab Renewable Energy & Gas Hydrate, Guangzhou 510640, Peoples R China 4.S China Univ Technol, Key Lab Enhanced Heat Transfer & Energy Conservat, Minist Educ, Guangzhou 510640, Peoples R China
推荐引用方式 GB/T 7714	Wan Li-Hua,Yan Ke-Feng,Li Xiao-Sen,et al. Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor[J]. ACTA PHYSICO-CHIMICA SINICA,2009,25(3):486-494.
APA	Wan Li-Hua,Yan Ke-Feng,Li Xiao-Sen,&Fan Shuan-Shi.(2009).Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor.ACTA PHYSICO-CHIMICA SINICA,25(3),486-494.
MLA	Wan Li-Hua,et al."Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor".ACTA PHYSICO-CHIMICA SINICA 25.3(2009):486-494.

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