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

DOI

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

Identifier
DOI https://doi.org/10.18419/DARUS-4483
Related Identifier IsCitedBy https://doi.org/10.1016/j.fluid.2024.114324
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-4483
Provenance
Creator Spera, Marcelle ORCID logo; Darouich, Samir ORCID logo; Pleiss, Jürgen ORCID logo; Hansen, Niels ORCID logo
Publisher DaRUS
Contributor Hansen, Niels
Publication Year 2025
Funding Reference DFG EXC 2075 - 390740016 ; DFG 358283783 - SFB 1333 ; DFG FOR 5730 - 528814716
Rights info:eu-repo/semantics/openAccess
OpenAccess true
Contact Hansen, Niels (Universität Stuttgart)
Representation
Resource Type Dataset
Format application/octet-stream; application/vnd.visio; text/x-python; application/x-ipynb+json; application/vnd.shana.informed.formtemplate; application/msword; text/plain; charset=US-ASCII; text/xml; text/plain; text/x-fixed-field
Size 2788; 9; 9066; 10; 906; 86084; 118290; 5207; 7283; 588848; 3835; 11155; 543; 606; 116; 3104; 145; 29983; 33297; 4750; 935; 945; 1948; 10608; 2163; 538; 13350; 628; 4104; 30328; 746; 579322; 802; 59659; 1232; 1317; 1420; 1261; 1870; 999; 1605; 1860; 2684; 1250
Version 1.0
Discipline Chemistry; Construction Engineering and Architecture; Engineering; Engineering Sciences; Natural Sciences; Physics