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

Autor:	Němec, Tomáš
Předmět:	WATER vapor RATE of nucleation NUCLEATION MOLECULAR dynamics
Zdroj:	Journal of Molecular Modeling; Jun2022, Vol. 28 Issue 6, p1-13, 13p
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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