Molecular Simulations of Methane Hydrate Nucleation

被引：27

作者：

Ripmeester, John A. ^{[1
]}

Alavi, Saman ^{[1
,2
]}

机构：

[1] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

[2] Univ Ottawa, Dept Chem, Ottawa, ON K1N 6N5, Canada

来源：

CHEMPHYSCHEM | 2010年 / 11卷 / 05期

关键词：

clathrates; hydrates; methane; molecular dynamics; nucleation; GAS; PRESSURE; DYNAMICS;

D O I：

10.1002/cphc.201000024

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Microsecond molecular dynamics simulations of methane hydrate formation shows that hydrate cage formation occurs after a collective clustering of methane molecules. The water molecules in the vicinity of the methane cluster rearrange and form dodecahedral hydrate cages. Agglomeration and annealing of the cages leads to the formation of the bulk hydrate phase (see picture). © 2010 Wiley-VCH Verlag GmbH& Co. KGaA, Weinheim.

引用

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页码：978 / 980

页数：3

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