Sodium Chloride, NaCl/{\epsilon} : New Force Field

TL;DR

This paper introduces a new computational force field for Sodium Chloride, NaCl/{\epsilon}, which accurately models physical properties of salt and its aqueous solutions, aiding electrolyte research.

Contribution

The paper presents a novel force field for NaCl based on radial potentials, fitted to experimental densities and dielectric constants, improving simulation accuracy for electrolyte solutions.

Findings

Accurately reproduces density and surface tension of pure NaCl

Predicts density, viscosity, diffusion, dielectric constant of saltwater mixtures

Provides a reliable model for electrolyte solution simulations

Abstract

A new computational model for Sodium Chloride, the NaCl/{\epsilon}, is proposed. The Force Fields employed here for the description of the NaCl is based on a set of radial particle-particle pair potentials involving Lennard-Jones (LJ) and Coulombic forces. The parameterization is obtained fitting the density of the crystal and the density and the dielectric constant of the mixture of salt with water at diluted solution. Our model shows good agreement with the experimental values for the density and surface tension for the pure system and for the density, the viscosity, the diffusion, and the dielectric constant for the mixture with water at various molal concentrations. The NaCl/{\epsilon} together with the water TIP4P/{\epsilon} model provide a good approximation for studying electrolyte solutions.