Surface properties of the polarizable Baranyai-Kiss water model

Péter Kiss, Mária Darvas, András Baranyai, Pál Jedlovszky

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11 Citations (Scopus)

Abstract

The water surface properties using the Baranyai-Kiss (BK) model A. Baranyai and P. T. Kiss, J. Chem. Phys. 133, 144109 (2010) are studied by molecular dynamics simulation, and compared to popular rigid water potentials, namely to the extended simple point charge (SPCE) and the transferable interaction potential with 4 points (TIP4P) models. The BK potential is a polarizable model of water with three Gaussian charges. The negative charge is connected to its field-free position by a classical harmonic spring, and mechanical equilibrium is established between this spring force and the force due to the charge distribution of the system. The aim of this study is, on the one hand, to test the surface properties of the new model, and on the other hand, to identify differences between the models listed above. The obtained results reveal that the BK model reproduces very well a number of properties corresponding to liquid-vapor equilibrium, such as the coexisting liquid and vapor densities, saturated vapor pressure or surface tension. Further, this model reproduces excellently the critical point of water even in comparison with a large number of widely used polarizable and nonpolarizable models. The structural properties of the liquid surface of BK water turns out to be very similar to that of the SPCE model, while the surface of TIP4P water is found to be somewhat less ordered. This finding is related to the fact that the critical temperature of the TIP4P model is lower than that of either SPCE or BK.

Original languageEnglish
Article number114706
JournalJournal of Chemical Physics
Volume136
Issue number11
DOIs
Publication statusPublished - Mar 21 2012

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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