Data and Analysis Files for “Atomistic Characterization of Ion Transport and Solvation Dynamics Across Diverse Electrolyte Families for Sodium-Ion Batteries”
Description
This dataset contains the molecular dynamics simulation data, input and topology files, analysis scripts, and figure source data supporting the study “Atomistic Characterization of Ion Transport and Solvation Dynamics Across Diverse Electrolyte Families for Sodium-Ion Batteries.” The dataset covers nine electrolyte systems representing ionic-liquid, organic-solvent, and deep-eutectic electrolyte families at different sodium-salt compositions. The repository includes initial molecular configurations, force-field topology files, GROMACS simulation parameters, relevant NVT production data, Python scripts used for data analysis, and numerical source data associated with the figures presented in the manuscript and Supporting Information. The directory structure and contents are described in the accompanying README file to facilitate reproducibility and reuse of the simulation and analysis workflow.
Files
Steps to reproduce
The dataset is organized into nine directories corresponding to the electrolyte systems investigated in the study. Each system contains the initial molecular configuration, topology and force-field files, and production data required for the reported analyses. Common GROMACS molecular dynamics parameter files are provided in the MDP_files directory, while simulation and data-analysis scripts, including the Python scripts used for processing the simulation results, are provided in the corresponding scripts directory. Source numerical data used to generate the figures are available in Figures_source. To reproduce the calculations, construct the desired electrolyte system using the provided molecular configurations and topology files, apply the GROMACS simulation protocol using the supplied MDP files, and perform the analyses using the provided scripts. The complete simulation methodology, system compositions, force-field parameters, equilibration and production protocols, and analysis procedures are described in the associated publication and its Supporting Information. The README file included with the dataset provides additional information about the directory structure and individual files.