Structural and dynamical properties simulations of potassium fluoride aqueous system at various temperatures from 298.15 K to 358.15 K

Abstract

The energy storage systems are dominated by lithium–ion based chemistry. Currently, the focus has shifted to its nearest neighbours and extensive studies have been carried out on sodium and potassium ion-based batteries. Incorporation of potassium fluoride into solar cells (CIGS) improves the conversion efficiency by increasing the majority carrier concentration. In this study, we present results from molecular dynamics simulations of water solutions and clusters containing potassium fluoride with the interatomic interactions described by OPLS-AA force field for understanding the mechanisms of the physical phenomena of these ionic complexes. The structural and dynamical properties of KF solutions have been studied at various temperatures using TIP4P water model and the ions which are modeled as charged Lennard-Jones particles. The analysis of the simulation results showed that the temperature has decisive effects on the physicochemical properties of the KF electrolyte in aqueous solutions.