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Molecular dynamics simulations of solid-liquid phase transition in small water aggregates. / Egorov, Andrei V.; Brodskaya, Elena N.; Laaksonen, Aatto.

в: Computational Materials Science, Том 36, № 1-2, 05.2006, стр. 166-170.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Egorov, AV, Brodskaya, EN & Laaksonen, A 2006, 'Molecular dynamics simulations of solid-liquid phase transition in small water aggregates', Computational Materials Science, Том. 36, № 1-2, стр. 166-170. https://doi.org/10.1016/j.commatsci.2004.11.015

APA

Egorov, A. V., Brodskaya, E. N., & Laaksonen, A. (2006). Molecular dynamics simulations of solid-liquid phase transition in small water aggregates. Computational Materials Science, 36(1-2), 166-170. https://doi.org/10.1016/j.commatsci.2004.11.015

Vancouver

Egorov AV, Brodskaya EN, Laaksonen A. Molecular dynamics simulations of solid-liquid phase transition in small water aggregates. Computational Materials Science. 2006 Май;36(1-2):166-170. https://doi.org/10.1016/j.commatsci.2004.11.015

Author

Egorov, Andrei V. ; Brodskaya, Elena N. ; Laaksonen, Aatto. / Molecular dynamics simulations of solid-liquid phase transition in small water aggregates. в: Computational Materials Science. 2006 ; Том 36, № 1-2. стр. 166-170.

BibTeX

@article{17d3e51aef4f431491528f57ba01e3cc,
title = "Molecular dynamics simulations of solid-liquid phase transition in small water aggregates",
abstract = "Small water clusters, (H2O)20 and (H 2O)26, containing charged (Li+) and neutral (atomic Li and methane) particles, have been studied using molecular dynamics simulations at temperatures ranging from 10 to 200 K. Transitions between solid and liquid phases were investigated in relation to inserted particle charge and size, as well as the initial cluster configuration. It was found that embedding the methane molecule inside a dodecahedral (H2O)20 cage significantly stabilizes the cluster configuration. Nevertheless, the melting temperature of the CH4(H2O)20 cluster is reduced by methane. This system does not underwent an additional polymorphic structural transformation typical for the pure water dodecahedron, resulting in lower total energy. In the case of the 3 × 3 × 3 cubic-ice aggregate the enclosure of a neutral molecule also leads to a stabilization of the cluster structure and the melting temperature of CH4(H 2O)26 or Li0(H2O)26 aggregates raises. However, the main features of the overall phase evolution are mainly determined by water-water interactions.",
keywords = "Hydrates, Molecular simulations, Solid-fluid equilibria, Water clusters",
author = "Egorov, {Andrei V.} and Brodskaya, {Elena N.} and Aatto Laaksonen",
note = "Copyright: Copyright 2008 Elsevier B.V., All rights reserved.",
year = "2006",
month = may,
doi = "10.1016/j.commatsci.2004.11.015",
language = "English",
volume = "36",
pages = "166--170",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",
number = "1-2",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulations of solid-liquid phase transition in small water aggregates

AU - Egorov, Andrei V.

AU - Brodskaya, Elena N.

AU - Laaksonen, Aatto

N1 - Copyright: Copyright 2008 Elsevier B.V., All rights reserved.

PY - 2006/5

Y1 - 2006/5

N2 - Small water clusters, (H2O)20 and (H 2O)26, containing charged (Li+) and neutral (atomic Li and methane) particles, have been studied using molecular dynamics simulations at temperatures ranging from 10 to 200 K. Transitions between solid and liquid phases were investigated in relation to inserted particle charge and size, as well as the initial cluster configuration. It was found that embedding the methane molecule inside a dodecahedral (H2O)20 cage significantly stabilizes the cluster configuration. Nevertheless, the melting temperature of the CH4(H2O)20 cluster is reduced by methane. This system does not underwent an additional polymorphic structural transformation typical for the pure water dodecahedron, resulting in lower total energy. In the case of the 3 × 3 × 3 cubic-ice aggregate the enclosure of a neutral molecule also leads to a stabilization of the cluster structure and the melting temperature of CH4(H 2O)26 or Li0(H2O)26 aggregates raises. However, the main features of the overall phase evolution are mainly determined by water-water interactions.

AB - Small water clusters, (H2O)20 and (H 2O)26, containing charged (Li+) and neutral (atomic Li and methane) particles, have been studied using molecular dynamics simulations at temperatures ranging from 10 to 200 K. Transitions between solid and liquid phases were investigated in relation to inserted particle charge and size, as well as the initial cluster configuration. It was found that embedding the methane molecule inside a dodecahedral (H2O)20 cage significantly stabilizes the cluster configuration. Nevertheless, the melting temperature of the CH4(H2O)20 cluster is reduced by methane. This system does not underwent an additional polymorphic structural transformation typical for the pure water dodecahedron, resulting in lower total energy. In the case of the 3 × 3 × 3 cubic-ice aggregate the enclosure of a neutral molecule also leads to a stabilization of the cluster structure and the melting temperature of CH4(H 2O)26 or Li0(H2O)26 aggregates raises. However, the main features of the overall phase evolution are mainly determined by water-water interactions.

KW - Hydrates

KW - Molecular simulations

KW - Solid-fluid equilibria

KW - Water clusters

UR - http://www.scopus.com/inward/record.url?scp=33645038947&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2004.11.015

DO - 10.1016/j.commatsci.2004.11.015

M3 - Article

AN - SCOPUS:33645038947

VL - 36

SP - 166

EP - 170

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

IS - 1-2

ER -

ID: 75469817