With the adaptive force matching method, a TIP4P-like energy expression is used to fit a coupled cluster quality potential energy surface obtained in the condensed phase with Quantum Mechanics and Molecular Mechanics (QM/MM) calculations. The final force field, WAIL, predicts the melting temperature of Ice-Ih in good agreement with the experimental value. The WAIL model also gives good predictions for the temperature of maximum density of the liquid, the heat of vaporizations, and the radial distribution functions for the ice and the liquid. The possibility of a liquid-liquid phase transition in the super-cooled region will be explored on the coupled cluster quality potential energy surface with an AFM model.

Predicting phase transitions in water at coupled cluster quality with simple energy expressions

245th National Meeting (2013)

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