# Molecular simulations of electrolyte structure and dynamics in lithium-sulfur battery solvents

**Authors:** Chanbum Park, Matej Kanduč, Richard Chudoba, Arne Ronneburg, Sebastian Risse, Matthias Ballauff, Joachim Dzubiella  
**arXiv:** [1710.09221](https://arxiv.org/abs/1710.09221)  
**Date:** 2017-10-25  
**Summary page:** https://www.summarizepaper.com/en/paper/1710.09221v1/

## Key points

- The performance of lithium-sulfur battery systems depends on the composition of the electrolyte and solvent.
- Accurate molecular simulations are crucial to gain fundamental insights and guide experimental developments.
- A molecular dynamics computer simulation model was constructed for representative Li/S battery electrolyte-solvent systems consisting of LiTFSI and LiNO3 electrolytes in mixtures of DME and DOL.
- The simulations were benchmarked against various experimental reference systems to verify their accuracy and applicability for a wide range of electrolyte-solvent compositions.
- The detailed composition of the first lithium solvation shell, temperature dependence of lithium diffusion, electrolyte conductivities, and lithium transference numbers were calculated and discussed for the state-of-the-art battery solvent.
- This MD model serves as a basis for predicting electrolyte structure and transport in complex electrode confinements to optimize modern Li/S batteries and related devices.

## Summary

The performance of lithium-sulfur (Li/S) battery systems is largely dependent on the composition of the electrolyte and solvent. To gain fundamental molecular insights and guide experimental developments, accurate molecular simulations are crucial. In this study, a molecular dynamics (MD) computer simulation model was constructed for representative state-of-the-art Li/S battery electrolyte-solvent systems consisting of lithium-bis(trifluoromethane)sulfonimide (LiTFSI) and LiNO3 electrolytes in mixtures of 1,2-dimethoxyethane (DME) and 1,3-dioxolane (DOL). The simulations were benchmarked against various experimental reference systems to verify their accuracy and applicability for a wide range of electrolyte-solvent compositions. The detailed composition of the first lithium solvation shell, temperature dependence of lithium diffusion, electrolyte conductivities, and lithium transference numbers were calculated and discussed for the state-of-the-art battery solvent. This MD model serves as a basis for predicting electrolyte structure and transport in complex electrode confinements to optimize modern Li/S batteries and related devices. The authors of this study include Chanbum Park, Matej Kanduč, Richard Chudoba, Arne Ronneburg, Sebastian Risse, Matthias Ballauff, and Joachim Dzubiella.