Molecular dynamics simulations of clathrate hydrate. Intramolecular vibrations of methane

Hidenosuke Itoh, Katsuyuki Kawamura

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Intramolecular vibrational spectra of methane in clathrate hydrate structure I were obtained by molecular dynamics simulations using the Kumagai, Kawamura, and Yokokawa (KKY) potential model that allows unconstrained atomic motions. Peak frequency shifts between the power spectra of methane molecules in large and small cages were found in the GH stretching (υ(l), υ3) modes, in contrast no frequency shifts were observed in the H-C-H bending (υ2, υ4) modes. We discuss an interaction between water and methane molecules from these frequency shifts and the GH distance depending on the cage size. An understanding of the interaction between guest and host molecules helps us to clarify the formation and dissociation processes of clathrate hydrates.

Original languageEnglish
Pages (from-to)693-701
Number of pages9
JournalAnnals of the New York Academy of Sciences
Volume912
Publication statusPublished - 2000
Externally publishedYes

Fingerprint

Methane
Molecular Dynamics Simulation
Vibration
Hydrates
Molecular dynamics
Molecules
Computer simulation
Vibrational spectra
Power spectrum
Stretching
Water
Molecular Dynamics
Simulation
Cage
Interaction

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

Cite this

Molecular dynamics simulations of clathrate hydrate. Intramolecular vibrations of methane. / Itoh, Hidenosuke; Kawamura, Katsuyuki.

In: Annals of the New York Academy of Sciences, Vol. 912, 2000, p. 693-701.

Research output: Contribution to journalArticle

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