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.
Highlights
Considering the fact that lithium is a scarce element, consisting of only 0.0017% by weight of earth’s crust, it is most likely that we may face a lithium crisis in near future
We have investigated the structural and dynamical properties of potassium fluoride salt solution at various temperatures ranging from 298.15 to 358.15 K by using a TIP4P water model in combination with the OPLS-AA force-field to describe the ion-ion, iondipole and dipole-dipole interactions in solutions
Our approach indicated that the molecular simulations are able to give microscopic and macroscopic quantities on the aqueous electrolytes
Summary
Considering the fact that lithium is a scarce element, consisting of only 0.0017% by weight of earth’s crust, it is most likely that we may face a lithium crisis in near future. The potassium element is more abundant than lithium comprising 2.09% of the earth’s crust by weight which makes it cheaper than lithium. This ensures adequate supply and low cost of raw materials. Hydration of K+ and F- ions and its effects on water structure in various temperatures were studied using molecular dynamics (MD). This valuable approach is established to investigate the computed structural, energetic, and thermodynamic properties of present liquids.
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