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J Chem Phys. 2010 Dec 21;133(23):234502. doi: 10.1063/1.3506860.

Widom line and the liquid-liquid critical point for the TIP4P/2005 water model.

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Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain.


The Widom line and the liquid-liquid critical point of water in the deeply supercooled region are investigated via computer simulation of the TIP4P/2005 model. The Widom line has been calculated as the locus of compressibility maxima. It is quite close to the experimental homogeneous nucleation line and, in the region studied, it is almost parallel to the curve of temperatures of maximum density at fixed pressure. The critical temperature is determined by examining which isotherm has a region with flat slope. An interpolation in the Widom line gives the rest of the critical parameters. The computed critical parameters are T(c)=193 K, p(c)=1350 bar, and ρ(c)=1.012 g/cm(3). Given the performance of the model for the anomalous properties of water and for the properties of ice phases, the calculated critical parameters are probably close to those of real water.


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