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Molecular Dynamics Simulations of Clathrate Hydrate: Intramolecular Vibrations of Methane
Author(s) -
ITOH HIDENOSUKE,
KAWAMURA KATSUYUKI
Publication year - 2000
Publication title -
annals of the new york academy of sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.712
H-Index - 248
eISSN - 1749-6632
pISSN - 0077-8923
DOI - 10.1111/j.1749-6632.2000.tb06825.x
Subject(s) - clathrate hydrate , intramolecular force , methane , chemistry , molecular dynamics , dissociation (chemistry) , molecule , chemical physics , hydrate , spectral line , molecular vibration , computational chemistry , stereochemistry , physics , organic chemistry , astronomy
A bstract : 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 , υ 3 ) modes, in contrast no frequency shifts were observed in the H‐C‐H bending (υ 2 , υ 4 ) 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.