Structural and dynamical properties of methane clathrate hydrates

被引：91

作者：

English, NJ ^{[1
]}

MacElroy, JMD ^{[1
]}

机构：

[1] Natl Univ Ireland Univ Coll Dublin, Conway Inst Biomol & Biomed Res, Ctr Synth & Chem Biol, Dept Chem Engn, Dublin 4, Ireland

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2003年 / 24卷 / 13期

关键词：

molecular dynamics; methane; clathrate hydrate; Lekner; multiple time steps;

D O I：

10.1002/jcc.10303

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Equilibrium molecular dynamics (MD) simulations have been performed in both the NVT and NPT ensembles to study the structural and dynamical properties of fully occupied methane clathrate hydrates at 50, 125, and 200 K. Five atomistic potential models were used for water, ranging from fully flexible to rigid polarizable and nonpolarizable. A flexible and a rigid model were utilized for methane. The phonon densities of states were evaluated and the localized rattling modes for the methane molecules were found to couple to the acoustic phonons of the host lattice. The calculated methane density of states was found to be in reasonable agreement with available experimental data. (C) 2003 Wiley Periodicals, Inc.

引用

页码：1569 / 1581

页数：13

共 40 条

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