화학공학소재연구정보센터
Chemical Physics Letters, Vol.570, 46-49, 2013
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 angstrom [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. (c) 2013 Elsevier B.V. All rights reserved.