Nucleation parameters of SPC/E and TIP4P/2005 water vapor measured in NPT molecular dynamics simulations

被引：0
作者：
Tomáš Němec
机构：
[1] Institute of Thermomechanics of the Czech Academy of Sciences,Department of Electrical Engineering and Electrophysics
[2] v. v. i.,undefined
来源：
Journal of Molecular Modeling | 2022年 / 28卷
关键词：
Water nucleation; Molecular dynamics; SPC/E; TIP4P/2005;
D O I：
暂无
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学科分类号：
摘要：
Nucleation rates for droplet formation in water vapor are measured in molecular dynamics (MD) simulations of SPC/E and TIP4P/2005 water by monitoring individual nucleation events. The nucleation process is simulated in the NPT ensemble to evaluate the steady-state nucleation rate in accordance with the assumptions of classical nucleation theory (CNT). Nucleation rates measured between 300 and 425 K for the SPC/E model, and between 325 and 475 K for the TIP4P/2005 model, agree with the CNT predictions roughly within the standard deviation of the MD measurements of the nucleation rates.
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