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Molecular dynamics studies of self-interstitials in ice Ih

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...

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Bibliographic Details
Published in:The Journal of chemical physics 1996-08, Vol.105 (6), p.2408-2413
Main Authors: Itoh, Hidenosuke, Kawamura, Katsuyuki, Hondoh, Takeo, Mae, Shinji
Format: Article
Language:English
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.472108