Molecular dynamics simulations and FTIR spectroscopy investigations on the hydration, transport, and dielectric properties of the NaF(aq) system at various concentrations

Abstract

Sodium fluoride has many applications in various fields, such as dentistry, geochemistry, and rechargeable battery technology. Indeed, the determination of the hydration structures, dynamics, and dielectric properties of the NaF electrolyte in aqueous solutions is a crucial element in order to optimize its performance and predict its intervention mechanisms in industrial processes. In this study, we used the molecular dynamics approach to study the NaF(aq) binary system at different concentrations ranging from 0.1 to 1.0 mol.kg−1 using the OPLS-AA force field combined with the extended simple point load water model (SPC/E). Thus, the ions were represented as charged Lennard-Jones particles. The radial distribution functions (RDF) have been calculated to analyze the hydration shell structures of different ion pairs. The microstructures, self-diffusion coefficient, and dielectric constant were determined by molecular dynamics at various concentrations. Moreover, our FTIR spectroscopy data confirm the results obtained from molecular simulations.

Keywords

• Molecular dynamics
• ATR-FTIR spectroscopy
• Sodium fluoride
• Hydration shell structure
• Self-diffusion coefficient
• Dielectric constant