# Experimental and molecular dynamics study of the ionic conductivity in aqueous LiCl electrolytes

## TL;DR

This study combines experimental measurements and molecular dynamics simulations to analyze ionic conductivity in aqueous LiCl electrolytes, revealing that at high concentrations, Li+ and Cl- transference numbers become comparable, independent of force fields.

## Contribution

It provides a combined experimental and simulation analysis of ion conduction in LiCl solutions, highlighting concentration-dependent mobility effects.

## Key findings

- Transference numbers of Li+ and Cl- become comparable at high concentration.
- Results are consistent across different force fields.
- Ion mobility depends on concentration, affecting conductivity.

## Abstract

Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in this system. Ionic conductivities were reported at both 20$^\circ$C and 50$^\circ$C from experiments and compared to results from molecular dynamics simulations. The main finding of this work is that transference numbers of Li$^+$ and Cl$^-$ become comparable at high concentration. This phenomenon is independent of the force fields employed in the simulation and may be resulted from the ion-specific concentration dependence of mobility.