Результаты исследований: Научные публикации в периодических изданиях › Обзорная статья › Рецензирование
Computer simulations studies of solid-liquid phase transitions in solid water nano particles. / Egorov, Andrei V.; Brodskaya, Elena N.; Laaksonen, Aatto.
в: Journal of Computational and Theoretical Nanoscience, Том 5, № 9, 09.2008, стр. 1914-1922.Результаты исследований: Научные публикации в периодических изданиях › Обзорная статья › Рецензирование
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TY - JOUR
T1 - Computer simulations studies of solid-liquid phase transitions in solid water nano particles
AU - Egorov, Andrei V.
AU - Brodskaya, Elena N.
AU - Laaksonen, Aatto
N1 - Copyright: Copyright 2009 Elsevier B.V., All rights reserved.
PY - 2008/9
Y1 - 2008/9
N2 - A comprehensive review of solid-liquid phase transition studies based on molecular computer simulations is given. Topics such as reliable characterization of phase transition temperature, heating and freezing rates used in simulations, the significance of the initial configurations in solid water clusters, polymorphic solid-solid transitions masking the melting point and the question of reliability of current water interaction potentials, originally developed to study liquid bulk water are discussed. Results from melting and freezing studies are discussed, including with the presence of applied electric field. Several simple physical models relating the melting temperature to cluster size and thereby to the number of molecules in the clusters are compared to simulation results. The large bulk of simulations carried out using SPC/E and TIP4P water models allow a systematic comparison.
AB - A comprehensive review of solid-liquid phase transition studies based on molecular computer simulations is given. Topics such as reliable characterization of phase transition temperature, heating and freezing rates used in simulations, the significance of the initial configurations in solid water clusters, polymorphic solid-solid transitions masking the melting point and the question of reliability of current water interaction potentials, originally developed to study liquid bulk water are discussed. Results from melting and freezing studies are discussed, including with the presence of applied electric field. Several simple physical models relating the melting temperature to cluster size and thereby to the number of molecules in the clusters are compared to simulation results. The large bulk of simulations carried out using SPC/E and TIP4P water models allow a systematic comparison.
KW - Computer simulations
KW - Melting
KW - Solid-liquid phase transitions
KW - Water nano clusters
UR - http://www.scopus.com/inward/record.url?scp=57649234541&partnerID=8YFLogxK
U2 - 10.1166/jctn.2008.905
DO - 10.1166/jctn.2008.905
M3 - Review article
AN - SCOPUS:57649234541
VL - 5
SP - 1914
EP - 1922
JO - Journal of Computational and Theoretical Nanoscience
JF - Journal of Computational and Theoretical Nanoscience
SN - 1546-1955
IS - 9
ER -
ID: 75469388