Data files - Pore size and counterion effects on ionic transport of ZnSO₄ electrolyte in carbon slit pores via molecular dynamics

This repository contains the input files and selected output data from molecular dynamics simulations performed to study ion transport in ZnSO₄-based electrolytes and slit-shaped carbon nanopores. The simulations were performed to investigate the structure, dynamics, and transport behavior of Zn²⁺ and SO₄²⁻ ions under confinement and applied electric field, with relevance to electrochemical energy storage systems such as supercapacitors.

The archive is organized into two main folders:

1. Bulk Electrolyte Simulations:
   "bulk_electrolyte.tar" contains setup scripts and input files for generating and simulating ZnSO₄ aqueous electrolytes at different molar concentrations (0.5 M, 1 M, 2 M, and 3 M). The workflow includes system preparation with Moltemplate, energy minimization, density adjustment, thermal equilibration, and production runs for evaluating viscosity and diffusion using Green–Kubo and MSD analysis. For more information about the content of each subfolder, see the internal README.txt file.

2. Slit Pore Simulations:
   "carbon_slit_pores.tar" contains input files for non-equilibrium molecular dynamics simulations of a 3 M aqueous ZnSO₄ electrolyte flowing through slit-shaped nanopores under three different external constant electric field (E = 45 mV/Å). Each folder corresponds to a specific value of applied electric field; each sub-folder corresponds to a given pore size pore size, expressed in Angstroms, and includes system configuration files, LAMMPS run scripts, trajectory outputs, and restart files. Only one replica per pore size is included due to memory constraints. Furthermore, of the pores investigated with the original electric field value, only three were tested at E/2 and 2E. For more information about the content of each subfolder, see the internal README.txt file.

All simulations were performed using LAMMPS. Input files and data are provided to ensure full reproducibility of the results discussed in the associated publication.