The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/b9260a5e-8a11-4efd-822a-e244e0f7798b

Samuel Blazquez; Abascal, Jose; Lagerweij, Jelle; Parsa Habibi; Poulumi Dey et. al. (2023): Sample simulation files underlying the publication: Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/b9260a5e-8a11-4efd-822a-e244e0f7798b.v1

Dataset

• Physical Chemistry (incl. Structural)
• Atomic, Molecular, Nuclear, Particle and Plasma Physics
• Chemical Engineering
• Engineering
• Physical Sciences
• Chemical Sciences

Aqueous Electrolytes, Electric Conductivities, Molecular Dynamics, Transport Properties

CC0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Samuel Blazquez , Jose Abascal , Jelle Lagerweij , Parsa Habibi , Poulumi Dey , Thijs Vlugt , Othonas A Moultos , Carlos Vega

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

• 2023-08-24 first online, published, posted

4TU.ResearchData

Lammps in- and output files in raw text format

Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property

TU Delft, Faculty of Mechanical, Maritime and Materials Engineering, Department Process & Energy, Engineering Thermodynamics
TU Delft, Faculty of Mechanical, Maritime and Materials Engineering, Department of Materials Science and Engineering
Universidad Complutense de Madrid, Facultad de Ciencias Químicas, Departamento de Química Física