Sample simulation files underlying the publication: Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property
4TU.ResearchDatavia 4TU.ResearchData (via DataCite) · bijgewerkt 24 augustus 2023
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Sample simulations files used for publication titled "Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property". In this work, the electrical conductivity of NaCl (aq) and KCl (aq) are calculated using molecular simulations with scaled charge force fields. The in- and output files in this dataset are applicable for the data points indicated as "Delft" in the main manuscript and are computed using Lammps (version June 2018) with the OCTP plugin. For more detailed information, please read the README files for more information and refer to the main manuscript for more details: https://pubs.acs.org/doi/10.1021/acs.jctc.3c00562
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