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Data · dataset · 2025

Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"

Listed in DaRUS

This dataset contains force field files in GROMACS format accompanying the mentioned publication.

Description

The topology file is given for one specific composition and can be adapted by changing the number of molecules in the '[ molecules ]' block. The numerical data of all calculated thermophysical properties is provided in the XML-based IUPAC standard for storage and exchange of thermophysical and thermochemical property data (ThermoML).

With the provided Jupyter notebook the data can be visualized and also used for further analysis. We recommend viewing the files by choosing the option "tree".

Links

Where it is published

Catalogue records · 1

Topics

Provenance · 1 source records, 15 field assertions
SourceKeyLast seenRaw
DaRUSdoi:10.18419/DARUS-448310 d agoJSON v1
FieldAssertionExtractorEvidence
concepts[field].anzsrc:group:3403enrichment · darus uni stuttgart detaxonomy-embedding@1.1.0title+keywords+description (74%)
concepts[field].dataverse_subject:chemistrysource · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0/subjects
concepts[field].dataverse_subject:computer-and-information-sciencesource · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0/subjects
concepts[field].dataverse_subject:engineeringsource · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0/subjects
concepts[field].dataverse_subject:physicssource · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0/subjects
concepts[field].local:field:chemistrymapping · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0/subjects
concepts[field].local:field:engineeringmapping · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0/subjects
concepts[field].local:field:life-sciencesmapping · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0/subjects
concepts[field].local:field:physicsmapping · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0/subjects
created_datesource · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0
descriptionsource · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0/description
publication_datesource · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0
titlesource · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0/name
updated_datesource · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0
version_labelsource · darus uni stuttgart deconnector:darus_uni_stuttgart_de@1.0.0