title: The water supercooled regime as described by four common water models.
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.
authors.affiliation: Department of Biomedical Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, USA.
authors.forename: David C
authors.initials: DC
authors.lastname: Malaspina
authors.forename: Aleida J
authors.initials: AJ
authors.lastname: Bermúdez di Lorenzo
authors.forename: Rodolfo G
authors.initials: RG
authors.lastname: Pereyra
authors.forename: Igal
authors.initials: I
authors.lastname: Szleifer
authors.forename: Marcelo A
authors.initials: MA
authors.lastname: Carignano
mesh_terms: D003460:Crystallization; D008956:Models, Chemical; D013816:Thermodynamics; D044366:Transition Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water