DOI: 10.1063/1.4897524. Homogeneous ice nucleation evaluated for several water models

Homogeneous ice nucleation evaluated for several water models

10.1063/1.4897524

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Espinosa, J. R., Sanz, E., Valeriani, C., & Vega, C. (2014). Homogeneous ice nucleation evaluated for several water models. The Journal of Chemical Physics, 141(18).

Authors 4

J. R. Espinosa (first)
E. Sanz (additional)
C. Valeriani (additional)
C. Vega (additional)

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See supplementary material at http://dx.doi.org/10.1063/1.4897524 for further details about the runs used to determine Nc and the attachment rate f +.
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Dates

Type	When
Created	10 years, 10 months ago (Oct. 21, 2014, 8:30 p.m.)
Deposited	2 years, 1 month ago (July 20, 2023, 4:34 a.m.)
Indexed	2 weeks, 3 days ago (Aug. 6, 2025, 8:10 a.m.)
Issued	10 years, 10 months ago (Oct. 21, 2014)
Published	10 years, 10 months ago (Oct. 21, 2014)
Published Online	10 years, 10 months ago (Oct. 21, 2014)
Published Print	10 years, 9 months ago (Nov. 14, 2014)

Funders 1

Ministerio de EducaciÃ³n y Cultura
Awards1
1. FIS2013/43209- P

BibTeX

@article{Espinosa_2014, title={Homogeneous ice nucleation evaluated for several water models}, volume={141}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4897524}, DOI={10.1063/1.4897524}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Espinosa, J. R. and Sanz, E. and Valeriani, C. and Vega, C.}, year={2014}, month=oct }

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