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Structural and dynamic features of water and amorphous ice

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dc.contributor.author Khusnutdinoff R.
dc.date.accessioned 2018-09-19T20:50:00Z
dc.date.available 2018-09-19T20:50:00Z
dc.date.issued 2017
dc.identifier.issn 1061-933X
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/143325
dc.description.abstract © 2017, Pleiades Publishing, Ltd.Structural properties and microscopic dynamics of water and amorphous ice have been studied by the molecular dynamics method. It has been found that the distribution function of the tetrahedricity parameter exhibits two ranges, which correspond to local molecular formations with low and high degrees of tetrahedricity. The number of molecular clusters with a high degree of tetrahedricity grows as temperature decreases. It has been shown that the vibrational density of states comprises two vibrational modes. A low-frequency vibrational mode strongly depends on pressure and is almost independent of temperature, while a high-frequency mode is relevant to the pressure-independent heat motion of molecules. The geometric criterion of hydrogen bonds has been used to evaluate their continuous lifetime as depending on temperature for molecules with different coordination values. The average lifetime of a hydrogen bond substantially depends on the coordination of molecules, with the temperature dependence of the coordination obeying the activation dynamics.
dc.relation.ispartofseries Colloid Journal
dc.title Structural and dynamic features of water and amorphous ice
dc.type Article
dc.relation.ispartofseries-issue 1
dc.relation.ispartofseries-volume 79
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 152
dc.source.id SCOPUS1061933X-2017-79-1-SID85013344021


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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