Lifetimes of cagelike water clusters immersed in bulk liquid water: A molecular dynamics study on gas hydrate nucleation mechanisms

doi:10.1063/1.1763888

	Lifetimes of cagelike water clusters immersed in bulk liquid water: A molecular dynamics study on gas hydrate nucleation mechanisms
	Guo, GJ ; Zhang, YG ; Zhao, YJ ; Refson, K ; Shan, GH
刊名	JOURNAL OF CHEMICAL PHYSICS
	2004-07-15
卷号	121 期号:3 页码:1542-1547
ISSN号	0021-9606
DOI	10.1063/1.1763888
文献子类	Article
英文摘要	Molecular dynamics simulations were performed to observe the evolution of cagelike water clusters immersed in bulk liquid water at 250 and 230 K. Totally, we considered four types of clusters-dodecahedral (5(12)) and tetrakaidecahedral (5(12)6(2)) cagelike water clusters filled with or without a methane molecule, respectively. The lifetimes of these clusters were calculated according to their Lindemann index (delta) using the criterion of deltagreater than or equal to0.07. The lifetimes of the clusters at 230 K are longer than that at 250 K, and their ratios are the same as the ratio of structure relaxation times of bulk. water at these temperatures. For both the filled and empty clusters, the lifetimes of 5(12)6(2) cagelike. clusters are similar to that of 5(12) cagelike clusters. Although the methane molecules indeed make the filled cagelike water clusters live longer than the empty ones, the empty cagelike water clusters still have the chance of being long lived. These observations support the cluster nucleation. hypothesis for the,formation mechanisms of gas hydrates. (C) 2004 American Institute of Physics.
WOS关键词	COMPUTER-SIMULATION ; CLATHRATE HYDRATE ; STABILITY ; VISCOSITY ; GROWTH ; ICE
WOS研究方向	Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000222663300044
内容类型	期刊论文
源URL	[http://ir.iggcas.ac.cn/handle/132A11/79245]
专题	中国科学院地质与地球物理研究所
通讯作者	Guo, GJ
作者单位	1.Chinese Acad Sci, Inst Geol & Geophys, Beijing 100029, Peoples R China 2.Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England 3.Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Guo, GJ,Zhang, YG,Zhao, YJ,et al. Lifetimes of cagelike water clusters immersed in bulk liquid water: A molecular dynamics study on gas hydrate nucleation mechanisms[J]. JOURNAL OF CHEMICAL PHYSICS,2004,121(3):1542-1547.
APA	Guo, GJ,Zhang, YG,Zhao, YJ,Refson, K,&Shan, GH.(2004).Lifetimes of cagelike water clusters immersed in bulk liquid water: A molecular dynamics study on gas hydrate nucleation mechanisms.JOURNAL OF CHEMICAL PHYSICS,121(3),1542-1547.
MLA	Guo, GJ,et al."Lifetimes of cagelike water clusters immersed in bulk liquid water: A molecular dynamics study on gas hydrate nucleation mechanisms".JOURNAL OF CHEMICAL PHYSICS 121.3(2004):1542-1547.