Transferable Local Density-Dependent Friction in tert-Butanol/Water Mixtures

This repository contains the data of the publication: 1) simulation data, models 2) local density-dependent Langevin thermostat for LAMMPS 3) analysis scripts 4) figures (jupyter notebooks)

Identifier
Source https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/4204
Related Identifier IsSupplementTo https://doi.org/10.1063/5.0205020
Metadata Access https://tudatalib.ulb.tu-darmstadt.de/oai/openairedata?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:tudatalib.ulb.tu-darmstadt.de:tudatalib/4204
Provenance
Creator Mathes, Moritz; Klippenstein, Viktor; van der Vegt, Nico
Publisher TU Darmstadt
Contributor Deutsche Forschungsgemeinschaft; TU Darmstadt
Publication Year 2024
Funding Reference Deutsche Forschungsgemeinschaft info:eu-repo/grantAgreement/DFG/TRR146/A02vanderVegt
Rights Creative Commons Attribution 4.0; info:eu-repo/semantics/openAccess
OpenAccess true
Contact https://tudatalib.ulb.tu-darmstadt.de/page/contact
Representation
Resource Type Dataset
Format application/zip
Discipline Other