The water supercooled regime as described by four common water models

David C. Malaspina, Aleida J.Bermúdez Di Lorenzo, Rodolfo G. Pereyra, Igal Szleifer, Marcelo A. Carignano

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14 Scopus citations

Abstract

The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models, a temperature rescaling is necessary. In this paper, we introduce a rescaling using the melting temperature and the temperature corresponding to the maximum of the heat capacity to evaluate four common water models (TIP4P-Ew, TIP4P-2005, TIP5P-Ew and Six-Sites) in the supercooled regime. Although all the models show the same general qualitative behavior, the TIP5P-Ew appears as the best representation of the supercooled regime when the rescaled temperature is used. We also analyze, using thermodynamic arguments, the critical nucleus size for ice growth. Finally, we speculate on the possible reasons why atomistic models do not usually crystalize while the coarse grained mW model do crystallize.

Original languageEnglish (US)
Article number024506
JournalJournal of Chemical Physics
Volume139
Issue number2
DOIs
StatePublished - Jul 14 2013

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Malaspina, D. C., Di Lorenzo, A. J. B., Pereyra, R. G., Szleifer, I., & Carignano, M. A. (2013). The water supercooled regime as described by four common water models. Journal of Chemical Physics, 139(2), [024506]. https://doi.org/10.1063/1.4812928