DOI

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.

Язык оригиналаанглийский
Страницы (с-по)1914-1922
Число страниц9
ЖурналJournal of Computational and Theoretical Nanoscience
Том5
Номер выпуска9
DOI
СостояниеОпубликовано - сен 2008

    Предметные области Scopus

  • Химия (все)
  • Материаловедение (все)
  • Физика конденсатов
  • Вычислительная математика
  • Электротехника и электроника

ID: 75469388