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Molecular dynamics simulations of nucleation from vapor to solid composed of Lennard-Jones molecules

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Title: Molecular dynamics simulations of nucleation from vapor to solid composed of Lennard-Jones molecules
Authors: Tanaka, Kyoko K. Browse this author
Tanaka, Hidekazu Browse this author
Yamamoto, Tetsuo Browse this author
Kawamura, Katsuyuki Browse this author
Keywords: constants
critical points
crystallisation
drops
equations of state
Lennard-Jones potential
molecular dynamics method
nucleation
solid-vapour transformations
supercooling
Issue Date: 28-May-2011
Publisher: American Institute of Physics
Journal Title: Journal of Chemical Physics
Volume: 134
Issue: 20
Start Page: 204313
Publisher DOI: 10.1063/1.3593459
PMID: 21639446
Abstract: We performed molecular dynamics (MD) simulations of nucleation from vapor at temperatures below the triple point for systems consisting of 10^[4]-10^[5] Lennard-Jones (L-J) type molecules in order to test nucleation theories at relatively low temperatures. Simulations are performed for a wide range of initial supersaturation ratio (S0 ≃ 10 - 10^[8]) and temperature (kT = 0.2 - 0.6ε), where ε and k are the depth of the L-J potential and the Boltzmann constant, respectively. Clusters are nucleated as supercooled liquid droplets because of their small size. Crystallization of the supercooled liquid nuclei is observed after their growth slows. The classical nucleation theory (CNT) significantly underestimates the nucleation rates (or the number density of critical clusters) in the low-T region. The semi-phenomenological (SP) model, which corrects the CNT prediction of the formation energy of clusters using the second virial coefficient of a vapor, reproduces the nucleation rate and the cluster size distributions with good accuracy in the low-T region, as well as in the higher-T cases considered in our previous study. The sticking probability of vapor molecules onto the clusters is also obtained in the present MD simulations. Using the obtained values of sticking probability in the SP model, we can further refine the accuracy of the SP model.
Rights: Copyright 2011 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. 134, 204313 (2011) and may be found at https://dx.doi.org/10.1063/1.3593459
Type: article
URI: http://hdl.handle.net/2115/45807
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 今日子

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