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

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Belosludov, R. V., Subbotin, O. S., Mizuseki, Hiroshi, Rodger, P. Mark, Kawazoe, Y. and Belosludov, V. R. (2008) Crystal-like low frequency phonons in the low-density amorphous and high-density amorphous ices. Journal of Chemical Physics, Vol.129 (No.11). Article: 114507. doi:10.1063/1.2977975 ISSN 0021-9606.

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Official URL: http://dx.doi.org/10.1063/1.2977975

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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. (c) 2008 American Institute of Physics. [DOI: 10.1063/1.2977975]

Item Type: Journal Article
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Library of Congress Subject Headings (LCSH): Ice, Phonons, Molecular dynamics, Monte Carlo method, Lattice dynamics
Journal or Publication Title: Journal of Chemical Physics
Publisher: American Institute of Physics
ISSN: 0021-9606
Official Date: 21 September 2008
Dates:
DateEvent
21 September 2008Published
Volume: Vol.129
Number: No.11
Number of Pages: 5
Page Range: Article: 114507
DOI: 10.1063/1.2977975
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Description:

Belosludov, R.V., (2008).

Funder: Tōhoku Daigaku [Tohoku University), Japan. Monbushō
Grant number: SR11000-K2/51 (TD), 18310067 (MEXT)

Data sourced from Thomson Reuters' Web of Knowledge

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