Liquid densities and structural properties of molecular models of water

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Abstract
We have calculated the density of model water potentials—employing an effective pairwise additive potential (RER) and an ab initio-derived many-body potential including polarizabilities (NEMO)—as a function of temperature at constant pressure. It is found that neither model can quantitatively reproduce the density of liquid water between 250 and 373 K. More disturbingly, neither potential exhibits a density maximum. Modifying the effective potential to give the correct density at different temperatures reveals subtle changes in the importance of different water configurations. These configurational changes are shown as possible causes of the anomalous density behavior of liquid water.

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