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Solid-liquid phase transition in small water clusters : A molecular dynamics simulation study. / Egorov, Andrei V.; Brodskaya, Elena N.; Laaksonen, Aatto.

In: Molecular Physics, Vol. 100, No. 7, 10.04.2002, p. 941-951.

Research output: Contribution to journal › Article › peer-review

Harvard

Egorov, AV, Brodskaya, EN & Laaksonen, A 2002, 'Solid-liquid phase transition in small water clusters: A molecular dynamics simulation study', Molecular Physics, vol. 100, no. 7, pp. 941-951. https://doi.org/10.1080/00268970110105406

APA

Egorov, A. V., Brodskaya, E. N., & Laaksonen, A. (2002). Solid-liquid phase transition in small water clusters: A molecular dynamics simulation study. Molecular Physics, 100(7), 941-951. https://doi.org/10.1080/00268970110105406

Vancouver

Egorov AV, Brodskaya EN, Laaksonen A. Solid-liquid phase transition in small water clusters: A molecular dynamics simulation study. Molecular Physics. 2002 Apr 10;100(7):941-951. https://doi.org/10.1080/00268970110105406

Author

Egorov, Andrei V. ; Brodskaya, Elena N. ; Laaksonen, Aatto. / Solid-liquid phase transition in small water clusters : A molecular dynamics simulation study. In: Molecular Physics. 2002 ; Vol. 100, No. 7. pp. 941-951.

BibTeX

@article{38940b9609404fe1807591f899d5d5a8,
title = "Solid-liquid phase transition in small water clusters: A molecular dynamics simulation study",
abstract = "Water clusters, (H2O)n, of varying sizes (n = 8, 12, 16, 20, 24, 28, 32, 36, and 40) have been studied at different temperatures from 0 to 200 K using molecular dynamics simulations. Transitions between solid and liquid phases were investigated to estimate the melting temperature of the clusters. Although the melting temperatures showed non-monotonic behaviour as a function of cluster size, their general tendency follows the classical relationship Tm ∞ n-1/3 to the cluster size n. Moreover, it was observed that the liquid-solid surface tension decreased with the cluster size in a similar way to the liquid-vapour surface tension in bulk water. Upon cooling, ice-like crystals were formed from the smaller clusters with n up to 20, while the larger clusters were transformed to glassy structures. The decrease in the glass transition temperature with the cluster size was observed to be much less than the corresponding melting temperature. The mutual order of the melting and glass-transition temperatures were found to be reversed compared with that observed for bulk water.",
author = "Egorov, {Andrei V.} and Brodskaya, {Elena N.} and Aatto Laaksonen",
note = "Copyright: Copyright 2005 Elsevier B.V., All rights reserved.",
year = "2002",
month = apr,
day = "10",
doi = "10.1080/00268970110105406",
language = "English",
volume = "100",
pages = "941--951",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor & Francis",
number = "7",

}

RIS

TY - JOUR

T1 - Solid-liquid phase transition in small water clusters

T2 - A molecular dynamics simulation study

AU - Egorov, Andrei V.

AU - Brodskaya, Elena N.

AU - Laaksonen, Aatto

N1 - Copyright: Copyright 2005 Elsevier B.V., All rights reserved.

PY - 2002/4/10

Y1 - 2002/4/10

N2 - Water clusters, (H2O)n, of varying sizes (n = 8, 12, 16, 20, 24, 28, 32, 36, and 40) have been studied at different temperatures from 0 to 200 K using molecular dynamics simulations. Transitions between solid and liquid phases were investigated to estimate the melting temperature of the clusters. Although the melting temperatures showed non-monotonic behaviour as a function of cluster size, their general tendency follows the classical relationship Tm ∞ n-1/3 to the cluster size n. Moreover, it was observed that the liquid-solid surface tension decreased with the cluster size in a similar way to the liquid-vapour surface tension in bulk water. Upon cooling, ice-like crystals were formed from the smaller clusters with n up to 20, while the larger clusters were transformed to glassy structures. The decrease in the glass transition temperature with the cluster size was observed to be much less than the corresponding melting temperature. The mutual order of the melting and glass-transition temperatures were found to be reversed compared with that observed for bulk water.

AB - Water clusters, (H2O)n, of varying sizes (n = 8, 12, 16, 20, 24, 28, 32, 36, and 40) have been studied at different temperatures from 0 to 200 K using molecular dynamics simulations. Transitions between solid and liquid phases were investigated to estimate the melting temperature of the clusters. Although the melting temperatures showed non-monotonic behaviour as a function of cluster size, their general tendency follows the classical relationship Tm ∞ n-1/3 to the cluster size n. Moreover, it was observed that the liquid-solid surface tension decreased with the cluster size in a similar way to the liquid-vapour surface tension in bulk water. Upon cooling, ice-like crystals were formed from the smaller clusters with n up to 20, while the larger clusters were transformed to glassy structures. The decrease in the glass transition temperature with the cluster size was observed to be much less than the corresponding melting temperature. The mutual order of the melting and glass-transition temperatures were found to be reversed compared with that observed for bulk water.

UR - http://www.scopus.com/inward/record.url?scp=0037052272&partnerID=8YFLogxK

U2 - 10.1080/00268970110105406

DO - 10.1080/00268970110105406

M3 - Article

AN - SCOPUS:0037052272

VL - 100

SP - 941

EP - 951

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 7

ER -

ID: 75470234