A transferable ab-initio based force field for aqueous ions

TL;DR

This paper introduces a new polarizable force field for aqueous ions, derived from ab-initio calculations, that accurately predicts structural, dynamic, and thermodynamic properties across various conditions.

Contribution

A transferable ab-initio based force field for aqueous ions is developed using Wannier functions and validated against experimental data.

Findings

Good agreement with experimental structural properties

Accurate dynamic and thermodynamic predictions

Transferable to various thermodynamic conditions

Abstract

We present a new polarizable force field for aqueous ions (Li+, Na+, K+, Rb+, Cs+, Mg2+, Ca2+, Sr2+ and Cl-) derived from condensed phase ab-initio calculations. We use Maximally Localized Wannier Functions together with a generalized force and dipole-matching procedure to determine the whole set of parameters. Experimental data is then used only for validation purposes and a good agreement is obtained for structural, dynamic and thermodynamic properties. The same procedure applied to crystalline phases allows to parametrize the interaction between cations and the chloride anion. Finally, we illustrate the good transferability of the force field to other thermodynamic conditions by investigating concentrated solutions.