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Homogeneous SPC/E water nucleation in large molecular dynamics simulations

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タイトル: Homogeneous SPC/E water nucleation in large molecular dynamics simulations
著者: Angélil, Raymond 著作を一覧する
Diemand, Jürg 著作を一覧する
Tanaka, Kyoko K 著作を一覧する
Tanaka, Hidekazu 著作を一覧する
発行日: 2015年 8月11日
出版者: American Institute of Physics (AIP)
誌名: The Journal of Chemical Physics
巻: 143
開始ページ: 064507
出版社 DOI: 10.1063/1.4928055
抄録: 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 http://dx.doi.org/10.1063/1.4928055 .
資料タイプ: article
URI: http://hdl.handle.net/2115/60180
出現コレクション:雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

提供者: 田中 今日子

 

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