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- W3100220368 abstract "In this work, we evaluate by means of computer simulations the rate for ice homogeneous nucleation for several water models such as TIP4P, TIP4P/2005,TIP4P/ICE, and mW (following the same procedure as in Sanz et al. [J. Am. Chem. Soc. 135, 15008 (2013)]) in a broad temperature range. We estimate the ice-liquid interfacial free-energy, and conclude that for all water models γ decreases as the temperature decreases. Extrapolating our results to the melting temperature, we obtain a value of the interfacial free-energy between 25 and 32 mN/m in reasonable agreement with the reported experimental values. Moreover, we observe that the values of γ depend on the chosen water model and this is a key factor when numerically evaluating nucleation rates, given that the kinetic prefactor is quite similar for all water models with the exception of the mW (due to the absence of hydrogens). Somewhat surprisingly the estimates of the nucleation rates found in this work for TIP4P/2005 are slightly higher than those of the mW model, even though the former has explicit hydrogens. Our results suggest that it may be possible to observe in computer simulations spontaneous crystallization of TIP4P/2005 at about 60 K below the melting point." @default.
- W3100220368 created "2020-11-23" @default.
- W3100220368 creator A5027678138 @default.
- W3100220368 creator A5031891035 @default.
- W3100220368 creator A5070467481 @default.
- W3100220368 creator A5088034473 @default.
- W3100220368 date "2014-10-21" @default.
- W3100220368 modified "2023-10-03" @default.
- W3100220368 title "Homogeneous ice nucleation evaluated for several water models" @default.
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- W3100220368 doi "https://doi.org/10.1063/1.4897524" @default.
- W3100220368 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25399194" @default.
- W3100220368 hasPublicationYear "2014" @default.