Dataset to "D4.1 Parameterisation" for the ReZilient project: "Redox-mediated hybrid zinc-air flow batteries for more resilient integrated power systems"

This repository contains the results for the molecular dynamics simulations described in the report D4.1 Parameterisation for the ReZilient project: "Redox-mediated hybrid zinc-air flow batteries for more resilient integrated power systems", and it contains the input files to LAMMPS as well as the molecular files. File descriptions: results.csv - Processed results of the simulations. The columns are as follows folder - Name of redox-mediator complex D_* - Self-diffusivity of the various species sD_*- Standard error of the mean for the self-diffusivity of the various species L_*-* - Onsager diffusivity of the various specie pairs sL_*-* - Standard error of the mean for the Onsager diffusivity of the various specie pairs tcond - Thermal conductivity stcond - Standard error of the mean for the thermal conductivity svisc - Shear viscosity ssvisc - Standard error of the mean for the shear viscosity bvisc - Bulk viscosity sbvisc - Standard error of the mean for the bulk viscosity vol - Volume dens - Density sdens - Standard error of the mean for the density temp - Temperature stemp - Standard error of the mean for the temperature press - Pressure spress - Standard error of the mean for the pressure cp - Heat capacity scp - Standard error of the mean for the heat capacity KBC_*-* - Kirkwood-Buff coefficient for the various specie pairs sKBC_*-* - Standard error of the mean for the Kirkwood-Buff coefficient for the various specie pairs N_* - Number of units of the various species *_init.run - LAMMPS input file for initialization of the simulations *_npt.run - LAMMPS input file for equilibration of the simulations *_prod.run - LAMMPS input file for calculation of properties *.mol - Molecular files for the molecules read by the LAMMPS input file plot.py - Python script to plot the results. This also contains information about units for the results.csv file