Models of electrolyte solutions from molecular descriptions: The example of NaCl solutions

TL;DR

This paper introduces a method to derive implicit solvent models of electrolyte solutions from detailed all-atom descriptions, enabling accurate thermodynamic and structural predictions for NaCl solutions.

Contribution

The authors develop a novel approach to create implicit solvent models from explicit atomistic data, improving the accuracy of electrolyte solution modeling.

Findings

Excellent agreement with all-atom models for NaCl solutions

Effective potentials enable accurate perturbation theory calculations

Ion association is crucial for model accuracy

Abstract

We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit solvent representation. Effective potentials between ions in solution are calculated to perform perturbation theory calculations, in order to derive the best possible description in terms of charged hard spheres. Applying this method to NaCl solutions yields excellent agreement with the all-atom model, provided ion association is taken into account.