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

Tanaka, Kyoko K.; Tanaka, Hidekazu; Yamamoto, Tetsuo; Kawamura, Katsuyuki

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

Tanaka, Kyoko K.; Tanaka, Hidekazu; Yamamoto, Tetsuo et al.

Journal of Chemical Physics, 2011, 134(20), 204313

Permalink : https://hdl.handle.net/2115/45807

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アクセス権	open access
URI	https://hdl.handle.net/2115/45807
タイトル	Molecular dynamics simulations of nucleation from vapor to solid composed of Lennard-Jones molecules
著者	Tanaka, Kyoko K. ; Tanaka, Hidekazu ; Yamamoto, Tetsuo ; Kawamura, Katsuyuki
著者名 Tanaka, Kyoko K.
著者名 Tanaka, Hidekazu
著者名 Yamamoto, Tetsuo
著者名 Kawamura, Katsuyuki
言語	英語
キーワード	constants
	critical points
	crystallisation
	drops
	equations of state
	Lennard-Jones potential
	molecular dynamics method
	nucleation
	solid-vapour transformations
	supercooling
発行日	2011-05-28
出版者	American Institute of Physics
収録物名	Journal of Chemical Physics
巻(号)	134(20)
ページ	204313
抄録	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.
資源タイプ	学術雑誌論文
出版タイプ	Version of Record
権利情報	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
PISSN	0021-9606
関連情報	PMID 21639446
関連情報 (isIdenticalTo)	出版社版DOI https://doi.org/10.1063/1.3593459