QTNANO - Identification of Sodiation Mechanisms in Graphite-based Negative Electrodes by Molecular Dynamics Simulations Combined with Potential of Mean Force, Electrochimica Acta, Volume 468, 10 November 2023, 143149.

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 output files generated from the analyses used to construct the figures presented in the Results section of the manuscript “Identification of Sodiation Mechanisms in Graphite-based Negative Electrodes by Molecular Dynamics Simulations Combined with Potential of Mean Force” (DOI:https://doi.org/10.1016/j.electacta.2023.143149). 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].