{"data":{"id":"10.4121/b9260a5e-8a11-4efd-822a-e244e0f7798b","type":"dois","attributes":{"doi":"10.4121/b9260a5e-8a11-4efd-822a-e244e0f7798b","prefix":"10.4121","suffix":"b9260a5e-8a11-4efd-822a-e244e0f7798b","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Blazquez, Samuel","nameType":"Personal","givenName":"Samuel","familyName":"Blazquez","affiliation":[],"nameIdentifiers":[]},{"name":"Abascal, Jose","nameType":"Personal","givenName":"Jose","familyName":"Abascal","nameIdentifiers":[{"nameIdentifier":"0000-0002-0304-3407","nameIdentifierScheme":"https://orcid.org/"}],"affiliation":[]},{"name":"Lagerweij, Jelle","givenName":"Jelle","familyName":"Lagerweij","affiliation":[],"nameIdentifiers":[]},{"name":"Parsa Habibi","nameType":"Personal","affiliation":[],"nameIdentifiers":[{"nameIdentifier":"0000-0002-7185-0788","nameIdentifierScheme":"https://orcid.org/"}]},{"name":"Poulumi Dey","affiliation":[],"nameIdentifiers":[]},{"name":"Vlugt, Thijs","nameType":"Personal","givenName":"Thijs","familyName":"Vlugt","nameIdentifiers":[{"nameIdentifier":"0000-0003-3059-8712","nameIdentifierScheme":"https://orcid.org/"}],"affiliation":[]},{"name":"Othonas A Moultos","affiliation":[],"nameIdentifiers":[]},{"name":"Vega, Carlos","nameType":"Personal","givenName":"Carlos","familyName":"Vega","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Sample simulation files underlying the publication: Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property"}],"publisher":"4TU.ResearchData","container":{},"publicationYear":2023,"subjects":[{"subject":"Physical Chemistry (incl. Structural)","subjectScheme":"Australian and New Zealand Standard Research Classification (ANZSRC), 2008","classificationCode":"0306"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Atomic, Molecular, Nuclear, Particle and Plasma Physics","subjectScheme":"Australian and New Zealand Standard Research Classification (ANZSRC), 2008","classificationCode":"0202"},{"subject":"FOS: Physical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Chemical Engineering","subjectScheme":"Australian and New Zealand Standard Research Classification (ANZSRC), 2008","classificationCode":"0904"},{"subject":"FOS: Chemical engineering","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Engineering","subjectScheme":"Australian and New Zealand Standard Research Classification (ANZSRC), 2008","classificationCode":"09"},{"subject":"Physical Sciences","subjectScheme":"Australian and New Zealand Standard Research Classification (ANZSRC), 2008","classificationCode":"02"},{"subject":"Chemical Sciences","subjectScheme":"Australian and New Zealand Standard Research Classification (ANZSRC), 2008","classificationCode":"03"},{"subject":"Aqueous Electrolytes"},{"subject":"Molecular Dynamics"},{"subject":"Electric Conductivities"},{"subject":"Transport Properties"},{"subject":"Time:"}],"contributors":[{"name":"TU Delft, Faculty Of Mechanical, Maritime And Materials Engineering, Department Process \u0026 Energy, Engineering Thermodynamics","nameType":"Organizational","affiliation":[],"contributorType":"Other","nameIdentifiers":[]},{"name":"TU Delft, Faculty Of Mechanical, Maritime And Materials Engineering, Department Of Materials Science And Engineering","nameType":"Organizational","affiliation":[],"contributorType":"Other","nameIdentifiers":[]},{"name":"Universidad Complutense De Madrid, Facultad De Ciencias Químicas, Departamento De Química Física","nameType":"Organizational","affiliation":[],"contributorType":"Other","nameIdentifiers":[]}],"dates":[{"date":"2023-08-24","dateType":"Issued"}],"language":"en","types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1021/acs.jctc.3c00562","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":[],"formats":["Lammps in- and output files in raw text format"],"version":"1","rightsList":[{"rights":"Creative Commons Zero v1.0 Universal","rightsUri":"https://creativecommons.org/publicdomain/zero/1.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc0-1.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"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: 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