期刊
JOURNAL OF CHEMICAL PHYSICS
卷 148, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5023894
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资金
- Austrian Science Fund FWF [J3811 N34]
- Austrian Science Fund (FWF) [J 3811] Funding Source: researchfish
- Austrian Science Fund (FWF) [J3811] Funding Source: Austrian Science Fund (FWF)
We report a numerical study of the statistical properties of the potential energy landscape of TIP4P/2005, one of the most accurate rigid water models. We show that, in the region where equilibrated configurations can be generated, a Gaussian landscape description is able to properly describe the model properties. We also find that the volume dependence of the landscape properties is consistent with the existence of a locus of density maxima in the phase diagram. The landscape-based equation of state accurately reproduces the TIP4P/2005 pressure-vs-volume curves, providing a sound extrapolation of the free-energy at low T.A positive-pressure liquid-liquid critical point is predicted by the resulting free-energy. Published by AIP Publishing.
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