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Molecular Dynamics Simulations of Type-sII Hydrogen Clathrate Hydrate Close to Equilibrium Conditions

Date

Authors

Frankcombe, Terry

Kroes, G

Publisher

American Chemical Society

Abstract

Molecular dynamics simulations of hydrogen-containing type-sll clathrate hydrate slabs have been performed. A range of water-water interaction potentials were tested. Three potentials that yield water ice melting points close to 273 K gave very different

Keywords

Keywords: Computer simulation; Molecular dynamics; Molecular modeling; Phase equilibria; Phase stability; Clathrates; Molecular dynamics simulations; Molecular hydrogen mobility; Hydrates

URI

http://hdl.handle.net/1885/26567

Collections

ANU Research Publications

Source

Journal of Physical Chemistry C

Type

Journal article

DOI

10.1021/jp071006e

Restricted until

2037-12-31

Downloads

File

Description

01_Frankcombe_Molecular_Dynamics_Simulations_2007.pdf (303.2 KB)

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