Kazan Federal University Digital Repository

Short-range structural transformations in water at high pressures

Show simple item record

dc.contributor.author Khusnutdinoff R.
dc.contributor.author Mokshin A.
dc.date.accessioned 2018-09-18T20:05:24Z
dc.date.available 2018-09-18T20:05:24Z
dc.date.issued 2011
dc.identifier.issn 0022-3093
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/136406
dc.description.abstract We report results of molecular dynamics simulations of liquid water at the temperature T = 277 K for a range of high pressure. One aim of the study was to test the model Amoeba potential for the description of equilibrium structural properties and dynamical processes in liquid water. In comparing our numerical results with the Amoeba and TIP5P potentials, our results of ab initio molecular dynamics simulations and the experimental data reveal that the Amoeba potential reproduces correctly structural properties of the liquid water. Another aim of our work was related with the investigation of the pressure induced structural transformations and their influence on the microscopic collective dynamics. We have found that the structural anomaly at the pressure pc ≈ 2000 Atm is related with the changes of the local, short-range order in liquid water within the first two coordination shells. This anomaly specifies mainly by deformation of the hydrogen-bond network. We also discuss in detail the anomalous behavior of sound propagation in liquid water at high pressures and compare numerical results with the experimental data. © 2011 Elsevier B.V. All rights reserved.
dc.relation.ispartofseries Journal of Non-Crystalline Solids
dc.subject Amoeba water model
dc.subject Dynamic structure factor
dc.subject Hydrogen-bond network
dc.subject Molecular dynamics
dc.subject Structural anomaly
dc.title Short-range structural transformations in water at high pressures
dc.type Article
dc.relation.ispartofseries-issue 7
dc.relation.ispartofseries-volume 357
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 1677
dc.source.id SCOPUS00223093-2011-357-7-SID79953026819


Files in this item

This item appears in the following Collection(s)

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

Show simple item record

Search DSpace


Advanced Search

Browse

My Account

Statistics