TY - JOUR
T1 - The water supercooled regime as described by four common water models
AU - Malaspina, David C.
AU - Di Lorenzo, Aleida J.Bermúdez
AU - Pereyra, Rodolfo G.
AU - Szleifer, Igal
AU - Carignano, Marcelo A.
PY - 2013/7/14
Y1 - 2013/7/14
N2 - 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.
AB - 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.
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U2 - 10.1063/1.4812928
DO - 10.1063/1.4812928
M3 - Article
C2 - 23862952
AN - SCOPUS:84880430781
SN - 0021-9606
VL - 139
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 2
M1 - 024506
ER -