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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
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 | ||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| 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: |
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| 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). |
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| Funder: | Tōhoku Daigaku [Tohoku University), Japan. Monbushō | ||||
| Grant number: | SR11000-K2/51 (TD), 18310067 (MEXT) |
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