Issue 28, 2013

Prediction of the concentration dependence of the surface tension and density of salt solutions: atomistic simulations using Drude oscillator polarizable and nonpolarizable models

Abstract

Molecular simulations using Drude oscillator polarizable and nonpolarizable models for water and ions are carried out to predict the dependence of the surface tension on salt concentration. The polarizable water and ion models are based only on the classical Drude oscillators. The temperature dependence of the surface tension of water is examined for different water models. The dependence of salt densities on salt concentration is investigated through the nonpolarizable and Drude oscillator polarizable models. Finally, the reproduction of the surface tension of salt solution over a large range of concentrations is analyzed through a number of combinations between ions and water force fields. The structure of the interface is then discussed as a function of polarization effects. We establish here the inability of the Drude oscillator polarizable force fields to reproduce the salt concentration dependence of surface tension of NaCl aqueous solutions.

Graphical abstract: Prediction of the concentration dependence of the surface tension and density of salt solutions: atomistic simulations using Drude oscillator polarizable and nonpolarizable models

Supplementary files

Article information

Article type
Paper
Submitted
01 Mar 2013
Accepted
16 May 2013
First published
16 May 2013

Phys. Chem. Chem. Phys., 2013,15, 11679-11690

Prediction of the concentration dependence of the surface tension and density of salt solutions: atomistic simulations using Drude oscillator polarizable and nonpolarizable models

J. Neyt, A. Wender, V. Lachet, A. Ghoufi and P. Malfreyt, Phys. Chem. Chem. Phys., 2013, 15, 11679 DOI: 10.1039/C3CP50904D

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