QTNANO - Tuning Aprotic Solvent Properties with Long Alkyl Chain Ionic Liquid for Lithium-based Electrolytes, Journal of Materials Chemistry A, 2022,10, 11684-11701.
Description
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 equilibrated and production simulation box structures. It also includes the output files generated from the analyses used to construct the figures presented in the Results section of the manuscript “Tuning Aprotic Solvent Properties with Long Alkyl Chain Ionic Liquids for Lithium-Based Electrolytes” (DOI: https://doi.org/10.1039/D1TA10592B). 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 lourenco.tuanan@gmail.com.
Files
Steps to reproduce
All the molecular dynamics simulation were performed using GROMACS version 2020.5, while the density functional theory calculations were conducted using ORCA software version 4.0.1
Institutions
- Universidade de Sao PauloSão Paulo, Sao Paulo