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

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	Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor
	Wan Li-Hua1,2,3 ; Yan Ke-Feng1,3 ; Li Xiao-Sen1,3 ; Fan Shuan-Shi 4
刊名	acta physico-chimica sinica
	2009-03-01
卷号	25 期号:3 页码:486-494
关键词	Gas hydrate Molecular dynamics Ethylene glycol solution Dissociation
ISSN号	1000-6818
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
通讯作者	lixs@ms.giec.ac.cn
中文摘要	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.
英文摘要	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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical
研究领域[WOS]	chemistry
关键词[WOS]	ethylene-glycol ; crystal-structure ; heat ; 2-aminoethanol ; liquids
收录类别	SCI
资助信息	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)
原文出处	http://www.whxb.pku.edu.cn/cn/volumn/current.shtml
语种	英语
WOS记录号	WOS:000264422200015
公开日期	2010-09-16
附注	采用正则系综(nvt)分子动力学方法模拟研究277.0 k、11.45 mol·l-1的热力学抑制剂乙二醇(eg)溶液作用下甲烷水合物分解微观过程. 模拟显示甲烷水合物的分解从甲烷水合物固体表面开始, 逐渐向内部推移, 固态水合物在分解过程中逐渐缩小, 直至消失. 固态水合物的分解从晶格扭曲变形开始, 之后笼形框架结构破裂, 最后形成笼形结构碎片. 同时已经分解的甲烷水合物在外层形成水膜, 包裹里层正在分解的甲烷水合物, 增大里层甲烷水合物分解传质阻力.
内容类型	期刊论文
源URL	[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.