On the magnitude of border thickness in the partial molar volume of cavities in water

Analysis of the partial molar volumes of large Lennard–Jones solutes in the TIP3P water model has shown that the border thickness is markedly larger than 0.5 Å [Biophys. Chem. 161 (2012) 46]. I confirm this result by analyzing the cavity partial molar volumes obtained by means of Monte Carlo simulations in the TIP4P water model [J. Phys. Chem. B 108 (2004) 16244]. It is argued that, very likely, these results are a consequence of some limitations/deficiencies of the water models used in computer simulations.