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

Kenji Yasuoka, Mitsuhiro Matsumoto

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273 Citations (Scopus)


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
Issue number19
Publication statusPublished - 1998
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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