Molecular dynamics simulations of the nucleation of water: Determining the sticking probability and formation energy of a cluster

Kyoko K. Tanaka, Akio Kawano, Hidekazu Tanaka

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)

Abstract

We performed molecular dynamics simulations of the nucleation of water vapor in order to test nucleation theories. Simulations were performed for a wide range of supersaturation ratios (S = 3-25) and water temperatures (T w = 300-390 K). We obtained the nucleation rates and the formation free energies of a subcritical cluster from the cluster size distribution. The classical nucleation theory and the modified classical nucleation theory (MCNT) overestimate the nucleation rates in all cases. The semi-phenomenological model, which corrects the MCNT prediction using the second virial coefficient of a vapor, reproduces the formation free energy of a cluster with the size ≲20 to within 10% and the nucleation rate and cluster size distributions to within one order of magnitude. The sticking probability of the vapor molecules to the clusters was also determined from the growth rates of the clusters. The sticking probability rapidly increases with the supersaturation ratio S, which is similar to the Lennard-Jones system.

Original languageEnglish
Article number114302
JournalJournal of Chemical Physics
Volume140
Issue number11
DOIs
Publication statusPublished - 2014 Mar 21
Externally publishedYes

ASJC Scopus subject areas

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

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