Molecular dynamics of homogeneous nucleation in the vapor phase. I. Lennard-Jones fluid

Kenji Yasuoka, Mitsuhiro Matsumoto

Research output: Contribution to journalArticle

220 Citations (Scopus)

Abstract

Molecular dynamics computer simulation was carried out to investigate the dynamics of vapor phase homogeneous nucleation at the triple point temperature under supersaturation ratio 6.8 for a Lennard-Jones fluid. To control the system temperature, the 5000 target particles were mixed with 5000 soft-core carrier gas particles. The observed nucleation rate is seven orders of magnitude larger than prediction of a classical nucleation theory. The kinetically defined critical nucleus size, at which the growth and decay rates are balanced, is 30-40, as large as the thermodynamically defined value of 25.4 estimated with the classical theory. From the cluster size distribution in the steady state region, the free energy of cluster formation is estimated, which diminishes the difference between the theoretical prediction and the simulational result concerning the nucleation rate.

Original languageEnglish
Pages (from-to)8451-8462
Number of pages12
JournalJournal of Chemical Physics
Volume109
Issue number19
DOIs
Publication statusPublished - 1998
Externally publishedYes

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Molecular dynamics
Nucleation
Vapors
nucleation
vapor phases
molecular dynamics
Fluids
fluids
Supersaturation
supersaturation
predictions
Free energy
decay rates
computerized simulation
Gases
free energy
Temperature
nuclei
temperature
Computer simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics of homogeneous nucleation in the vapor phase. I. Lennard-Jones fluid. / Yasuoka, Kenji; Matsumoto, Mitsuhiro.

In: Journal of Chemical Physics, Vol. 109, No. 19, 1998, p. 8451-8462.

Research output: Contribution to journalArticle

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