Molecular dynamics studies of molecular diffusion in ice Ih

Tomoko Ikeda-Fukazawa, Shinichiro Horikawa, Takeo Hondoh, Katsuyuki Kawamura

Research output: Contribution to journalArticlepeer-review

42 Citations (Scopus)

Abstract

The diffusion hops of interstitial He and H2O in ice were discussed using molecular dynamics simulations. It was found that there was a strong coupling between localized translational vibrations of the interstitial H2O and lattice vibrations. The analysis showed that the localized vibrational motion of the interstitial molecule was one of the dominant factors which governed the diffusion mechanism of the molecule in the ice crystal.

Original languageEnglish
Pages (from-to)3886-3896
Number of pages11
JournalJournal of Chemical Physics
Volume117
Issue number8
DOIs
Publication statusPublished - Aug 22 2002

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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