Molecular dynamics studies of self-interstitials in ice lh

Hidenosuke Itoh, Katsuyuki Kawamura, Takeo Hondoh, Shinji Mae

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

We carried out molecular dynamics simulations of interstitial water molecules in ice to clarify behavior and vibrational properties of self-interstitials in ice. We used an atom-atom potential model developed by Kumagai et al. [N. Kumagai, K. Kawamura and T. Yokokawa, Mol. Sim. 12, 177 (1994)] which allows intramolecular motions. We confirmed high reliability of the potential model for reproducing the structure and vibrational spectra of ice. From trajectory observations of self-interstitials, we found that a stable interstitial site is an uncapped trigonal site. By comparing power spectra of vibrational motions for self-interstitials with that of matrix ice, we found that the large formation entropy of the interstitial molecule is attributed to much higher density of states in a low frequency region for the interstitial than that for the matrix.

Original languageEnglish
Pages (from-to)2408-2413
Number of pages6
JournalThe Journal of Chemical Physics
Volume105
Issue number6
Publication statusPublished - Aug 8 1996
Externally publishedYes

Fingerprint

Ice
Molecular dynamics
interstitials
ice
molecular dynamics
Atoms
Molecules
Vibrational spectra
Power spectrum
Entropy
Trajectories
matrices
Water
Computer simulation
vibrational spectra
atoms
power spectra
molecules
trajectories
entropy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Itoh, H., Kawamura, K., Hondoh, T., & Mae, S. (1996). Molecular dynamics studies of self-interstitials in ice lh. The Journal of Chemical Physics, 105(6), 2408-2413.

Molecular dynamics studies of self-interstitials in ice lh. / Itoh, Hidenosuke; Kawamura, Katsuyuki; Hondoh, Takeo; Mae, Shinji.

In: The Journal of Chemical Physics, Vol. 105, No. 6, 08.08.1996, p. 2408-2413.

Research output: Contribution to journalArticle

Itoh, H, Kawamura, K, Hondoh, T & Mae, S 1996, 'Molecular dynamics studies of self-interstitials in ice lh', The Journal of Chemical Physics, vol. 105, no. 6, pp. 2408-2413.
Itoh H, Kawamura K, Hondoh T, Mae S. Molecular dynamics studies of self-interstitials in ice lh. The Journal of Chemical Physics. 1996 Aug 8;105(6):2408-2413.
Itoh, Hidenosuke ; Kawamura, Katsuyuki ; Hondoh, Takeo ; Mae, Shinji. / Molecular dynamics studies of self-interstitials in ice lh. In: The Journal of Chemical Physics. 1996 ; Vol. 105, No. 6. pp. 2408-2413.
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