QTNANO - Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries, ACS Appl. Energy Mater. 2021, 4, 5, 4444–4458.

This repository contains the primary GROMACS input and output files used in the molecular dynamics simulations, including force field parameters, topology files, molecular dynamics protocols, and production simulation box structures. It also includes the metadata for the analysis output files presented in the Results section of the manuscript “Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries” (DOI:https://doi.org/10.1021/acsaem.1c00059). All files and the overall organization of the repository were prepared by Dr. Tuanan C. Lourenço. For any questions or further information, please contact Dr. Tuanan C. Lourenço at [e-mail].