Molecular dynamics of homogeneous nucleation in the vapor phase. II. Water

Kenji Yasuoka, Mitsuhiro Matsumoto

Research output: Contribution to journalArticle

115 Citations (Scopus)

Abstract

Homogeneous nucleation process in the vapor phase of water is investigated with a molecular dynamics computer simulation at 350 K under supersaturation ratio 7.3. Using a method similar to Lennard-Jones fluid (Part I), the nucleation rate is three orders of magnitude smaller than prediction of a classical nucleation theory. The kinetically defined critical nucleus size is 30-45, much larger than the thermodynamically defined value of 1.0 estimated with the classical theory. Free energy of cluster formation is estimated from the cluster size distribution in steady state time region. The predicted nucleation rate with this free energy agrees with the simulation result. It is concluded that considering the cluster size dependence of surface tension is very important.

Original languageEnglish
Pages (from-to)8463-8470
Number of pages8
JournalJournal of Chemical Physics
Volume109
Issue number19
DOIs
Publication statusPublished - 1998
Externally publishedYes

Fingerprint

Molecular dynamics
Nucleation
Vapors
nucleation
vapor phases
molecular dynamics
Water
water
Free energy
free energy
Supersaturation
supersaturation
Surface tension
interfacial tension
computerized simulation
nuclei
Fluids
fluids
Computer simulation
predictions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics of homogeneous nucleation in the vapor phase. II. Water. / Yasuoka, Kenji; Matsumoto, Mitsuhiro.

In: Journal of Chemical Physics, Vol. 109, No. 19, 1998, p. 8463-8470.

Research output: Contribution to journalArticle

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