Issue 13, 2011

Effective solvent mediated potentials of Na+ and Cl ions in aqueous solution: temperature dependence

Abstract

The effective solvent-mediated potentials for Na+ and Cl ions in aqueous solution were calculated in a wide range of temperatures from 0 to 100 °C. The potentials have been determined using the inverse Monte Carlo approach, from the ion–ion radial distribution functions computed in 50 ns molecular dynamics simulations of ions and explicit water molecules. We further separated the effective potentials into a short-range part and an electrostatic long-range part represented by a coulombic potential with some dielectric permittivity. We adjusted the value of the dielectric permittivity to provide the fastest possible decay of the short-range potentials at larger distances. The obtained temperature dependence of the dielectric permittivity follows well the experimental data. We show also that the largest part of the temperature dependence of the effective potentials can be attributed to the temperature-dependent dielectric permittivity.

Graphical abstract: Effective solvent mediated potentials of Na+ and Cl− ions in aqueous solution: temperature dependence

Article information

Article type
Paper
Submitted
04 Nov 2010
Accepted
18 Jan 2011
First published
11 Feb 2011

Phys. Chem. Chem. Phys., 2011,13, 5722-5727

Effective solvent mediated potentials of Na+ and Cl ions in aqueous solution: temperature dependence

A. Mirzoev and A. P. Lyubartsev, Phys. Chem. Chem. Phys., 2011, 13, 5722 DOI: 10.1039/C0CP02397C

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements