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Homogeneous SPC/E water nucleation in large molecular dynamics simulations

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Title: Homogeneous SPC/E water nucleation in large molecular dynamics simulations
Authors: Angélil, Raymond Browse this author
Diemand, Jürg Browse this author
Tanaka, Kyoko K Browse this author
Tanaka, Hidekazu Browse this author
Issue Date: 11-Aug-2015
Publisher: American Institute of Physics (AIP)
Journal Title: The Journal of Chemical Physics
Volume: 143
Start Page: 064507
Publisher DOI: 10.1063/1.4928055
PMID: 26277145
Abstract: We perform direct large molecular dynamics simulations of homogeneous SPC/E water nucleation, using up to ∼4 · 106 molecules. Our large system sizes allow us to measure extremely low and accurate nucleation rates, down to ∼1019 cm−3 s−1, helping close the gap between experimentally measured rates ∼1017 cm−3 s−1. We are also able to precisely measure size distributions, sticking efficiencies, cluster temperatures, and cluster internal densities.We introduce a new functional form to implement the Yasuoka-Matsumoto nucleation rate measurement technique (threshold method). Comparison to nucleation models shows that classical nucleation theory over-estimates nucleation rates by a few orders of magnitude. The semi-phenomenological nucleation model does better, under-predicting rates by at worst a factor of 24. Unlike what has been observed in Lennard-Jones simulations, post-critical clusters have temperatures consistent with the run average temperature. Also, we observe that post-critical clusters have densities very slightly higher, ∼5%, than bulk liquid. We re-calibrate a Hale-type J vs. S scaling relation using both experimental and simulation data, finding remarkable consistency in over 30 orders of magnitude in the nucleation rate range and 180 K in the temperature range.
Rights: Copyright 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 Journal of Chemical Physics,vol.143, pp.064507 and may be found at .
Type: article
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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