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

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Title: Molecular dynamics simulations of the nucleation of water: Determining the sticking probability and formation energy of a cluster
Authors: Tanaka, Kyoko K. Browse this author →KAKEN DB
Kawano, Akio Browse this author →KAKEN DB
Tanaka, Hidekazu Browse this author →KAKEN DB
Issue Date: 21-Mar-2014
Publisher: AIP Publishing
Journal Title: Journal of Chemical Physics
Volume: 140
Issue: 11
Start Page: 114302
Publisher DOI: 10.1063/1.4867909
PMID: 24655175
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 less than or similar to 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. (c) 2014 AIP Publishing LLC.
Rights: Copyright 2014 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 140, 114302 (2014) and may be found at http://dx.doi.org/10.1063/1.4867909.
Type: article
URI: http://hdl.handle.net/2115/56370
Appears in Collections:低温科学研究所 (Institute of Low Temperature Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 田中 秀和

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