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| Format: | Recurso digital |
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2025
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| Online Access: | https://doi.org/10.5281/zenodo.17733424 |
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| _version_ | 1866902281499181056 |
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| author | Galteland, Olav |
| author_facet | Galteland, Olav |
| contents | <p>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.</p> <p>File descriptions:</p> <ul> <li>results.csv - Processed results of the simulations. The columns are as follows <ul> <li>folder - Name of redox-mediator complex</li> <li>D_* - Self-diffusivity of the various species</li> <li>sD_*- Standard error of the mean for the self-diffusivity of the various species</li> <li>L_*-* - Onsager diffusivity of the various specie pairs</li> <li>sL_*-* - Standard error of the mean for the Onsager diffusivity of the various specie pairs</li> <li>tcond - Thermal conductivity</li> <li>stcond - Standard error of the mean for the thermal conductivity</li> <li>svisc - Shear viscosity</li> <li>ssvisc - Standard error of the mean for the shear viscosity </li> <li>bvisc - Bulk viscosity</li> <li>sbvisc - Standard error of the mean for the bulk viscosity </li> <li>vol - Volume</li> <li>dens - Density</li> <li>sdens - Standard error of the mean for the density</li> <li>temp - Temperature</li> <li>stemp - Standard error of the mean for the temperature</li> <li>press - Pressure</li> <li>spress - Standard error of the mean for the pressure</li> <li>cp - Heat capacity</li> <li>scp - Standard error of the mean for the heat capacity</li> <li>KBC_*-* - Kirkwood-Buff coefficient for the various specie pairs</li> <li>sKBC_*-* - Standard error of the mean for the Kirkwood-Buff coefficient for the various specie pairs</li> <li>N_* - Number of units of the various species</li> </ul> </li> <li>*_init.run - LAMMPS input file for initialization of the simulations</li> <li>*_npt.run - LAMMPS input file for equilibration of the simulations</li> <li>*_prod.run - LAMMPS input file for calculation of properties</li> <li>*.mol - Molecular files for the molecules read by the LAMMPS input file</li> <li>plot.py - Python script to plot the results. This also contains information about units for the results.csv file</li> </ul> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_17733424 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Dataset to "D4.1 Parameterisation" for the ReZilient project: "Redox-mediated hybrid zinc-air flow batteries for more resilient integrated power systems" Galteland, Olav <p>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.</p> <p>File descriptions:</p> <ul> <li>results.csv - Processed results of the simulations. The columns are as follows <ul> <li>folder - Name of redox-mediator complex</li> <li>D_* - Self-diffusivity of the various species</li> <li>sD_*- Standard error of the mean for the self-diffusivity of the various species</li> <li>L_*-* - Onsager diffusivity of the various specie pairs</li> <li>sL_*-* - Standard error of the mean for the Onsager diffusivity of the various specie pairs</li> <li>tcond - Thermal conductivity</li> <li>stcond - Standard error of the mean for the thermal conductivity</li> <li>svisc - Shear viscosity</li> <li>ssvisc - Standard error of the mean for the shear viscosity </li> <li>bvisc - Bulk viscosity</li> <li>sbvisc - Standard error of the mean for the bulk viscosity </li> <li>vol - Volume</li> <li>dens - Density</li> <li>sdens - Standard error of the mean for the density</li> <li>temp - Temperature</li> <li>stemp - Standard error of the mean for the temperature</li> <li>press - Pressure</li> <li>spress - Standard error of the mean for the pressure</li> <li>cp - Heat capacity</li> <li>scp - Standard error of the mean for the heat capacity</li> <li>KBC_*-* - Kirkwood-Buff coefficient for the various specie pairs</li> <li>sKBC_*-* - Standard error of the mean for the Kirkwood-Buff coefficient for the various specie pairs</li> <li>N_* - Number of units of the various species</li> </ul> </li> <li>*_init.run - LAMMPS input file for initialization of the simulations</li> <li>*_npt.run - LAMMPS input file for equilibration of the simulations</li> <li>*_prod.run - LAMMPS input file for calculation of properties</li> <li>*.mol - Molecular files for the molecules read by the LAMMPS input file</li> <li>plot.py - Python script to plot the results. This also contains information about units for the results.csv file</li> </ul> |
| title | Dataset to "D4.1 Parameterisation" for the ReZilient project: "Redox-mediated hybrid zinc-air flow batteries for more resilient integrated power systems" |
| url | https://doi.org/10.5281/zenodo.17733424 |