Extended study of molecular dynamics simulation of homogeneous vapor-liquid nucleation of water

Hiroki Matsubara, Takahiro Koishi, Toshikazu Ebisuzaki, Kenji Yasuoka

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

Using the simple point charge/extended water model, we performed molecular dynamics simulations of homogeneous vapor-liquid nucleation at various values of temperature T and supersaturation S, from which the nucleation rate J, critical nucleus size n*, and the cluster formation free energy ΔG were derived. As well as providing lots of simulation data, the results were compared with theories on homogeneous nucleation, including the classical, semiphenomenological, and scaled models, but none of these gave a satisfactory explanation for our results. It was found that two main factors made the theories fail: (1) The average cluster structure including the nonspherical shape and the core structure that is not like the bulk liquid and (2) the forward rate which is larger than assumed by the theories by about one order of magnitude. The quantitative evaluation of these factors is left for future investigations.

Original languageEnglish
Article number214507
JournalJournal of Chemical Physics
Volume127
Issue number21
DOIs
Publication statusPublished - 2007 Dec 14

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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