Crystal-like low frequency phonons in the low-density amorphous and high-density amorphous ices

R. V. Belosludov, O. S. Subbotin, H. Mizuseki, P. M. Rodger, Y. Kawazoe, V. R. Belosludov

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

The structure and vibrational properties of high- and low-density amorphous (HDA and LDA, respectively) ices have been determined using reverse Monte Carlo, molecular dynamics, and lattice dynamics simulations. This combined approach leads to a more accurate and detailed structural description of HDA and LDA ices when compared to experiment than was previously possible. The water molecules in these ices form well connected hydrogen-bond networks that exhibit modes of vibration that extend throughout the solid and can involve up to 70% of all molecules. However, the networks display significant differences in their dynamical behavior. In HDA, the extended low-frequency vibrational modes occur in dense parallel two dimensional layers of water that are approximately 10 nm thick. In contrast, the extended modes in LDA resemble a holey structure that encapsulates many small pockets of nonparticipating water molecules.

Original languageEnglish
Article number114507
JournalJournal of Chemical Physics
Volume129
Issue number11
DOIs
Publication statusPublished - 2008

ASJC Scopus subject areas

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

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