Simulation setup and in-house code for paper Lithium–Disulfur Dichloride Batteries

This repository contains input files for GROMACS molecular dynamics simulations of Cl- rich electrolytes for mediating reversible S2−/S1+ conversion. Also includes method for calculating the percentage of free Cl⁻ ions shown in Fig. 2e of the original paper. Simulated system includes electrolytes with (1−x) M Lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) + x M 1–ethyl–3–methylimidazolium chloride (EMIMCl) in N,N-dimethylacetamide (DMA) (x = 0.1, 0.3, 0.5, 0.7 and 0.9) and LiTFSI–EMIMCl–TTE (1,1,2,2–Tetrafluoroethyl 2,2,3,3–tetrafluoropropyl ether) electrolyte in 1:9:10 molar ratio. Forcefield_parameters.zip .itp files — force field parameter files Simulation_box_and_setup.zip .gro files — simulation coordinate/structure files, including box size .top files — topology files describing the simulation setup, including number of ions and solvent molecules nptprd.mdp — parameters for the NPT production run Free_Cl_calculation.zip x_dma_nojump.gro files — trajectory files containing positions of Li+ and Cl- ions freecl.py — in-house python script to count free chloride ions