Tests of the homogeneous nucleation theory with molecular-dynamics simulations. I. Lennard-Jones molecules

Kyoko K. Tanaka, Katsuyuki Kawamura, Hidekazu Tanaka, Kiyoshi Nakazawa

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

Two kinds of the homogeneous nucleation theory exist at the present: the classical nucleation theory and the semiphenomenological model. To test them, we performed molecular-dynamics (MD) simulations of nucleation from vapor to liquid with 5000-20 000 Lennard-Jones-type molecules. Simulations were done for various values of supersaturation ratios (from 2 to 10) and temperatures (from 80 to 120 K). We compared the size distribution of clusters in MD simulations with those in the theoretical models because the number density of critical clusters governs the nucleation rate. We found that the semiphenomenological model achieves excellent agreements in size distributions of the clusters with all MD simulations we done. The classical theory underestimates the number density of the clusters in the temperature range of 80-100 K, but overestimates in 100-120 K. The semiphenomenological model also predicts well the nucleation rate in MD simulations, while the classical nucleation theory does not. Our results confirmed the validity of the semiphenomenological model for Lennard-Jones-type molecules.

Original languageEnglish
Article number184514
JournalJournal of Chemical Physics
Volume122
Issue number18
DOIs
Publication statusPublished - May 8 2005

ASJC Scopus subject areas

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

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