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Structural and dynamical properties of methane clathrate hydrates
Author(s) -
English Niall J.,
Macelroy J. M. D.
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10303
Subject(s) - methane , clathrate hydrate , polarizability , molecular dynamics , phonon , molecule , chemistry , chemical physics , lattice (music) , hydrate , computational chemistry , physics , condensed matter physics , organic chemistry , acoustics
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. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1569–1581, 2003