%0 Generic %1 spera2025supplementary %A Spera, Marcelle %A Darouich, Samir %A Pleiss, Jürgen %A Hansen, Niels %D 2025 %K darus mult ubs_10003 ubs_10004 ubs_20003 ubs_20005 ubs_30039 ubs_30058 ubs_30187 ubs_40084 ubs_40353 unibibliografie %R 10.18419/darus-4483 %T Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations" %X 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".

@misc{spera2025supplementary, abstract = {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". }, added-at = {2025-02-17T13:55:24.000+0100}, affiliation = {Spera, Marcelle/University of Stuttgart, Darouich, Samir/University of Stuttgart, Pleiss, Jürgen/University of Stuttgart, Hansen, Niels/University of Stuttgart}, author = {Spera, Marcelle and Darouich, Samir and Pleiss, Jürgen and Hansen, Niels}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/208618e2e19c8d508e874261fb6255bb5/unibiblio}, doi = {10.18419/darus-4483}, howpublished = {Dataset}, interhash = {44a1d9fa40540a9ef6bd233c65dd4999}, intrahash = {08618e2e19c8d508e874261fb6255bb5}, keywords = {darus mult ubs_10003 ubs_10004 ubs_20003 ubs_20005 ubs_30039 ubs_30058 ubs_30187 ubs_40084 ubs_40353 unibibliografie}, note = {Related to: Spera, Marcelle B. M.; Darouich, Samir; Pleiss, Jürgen; Hansen, Niels (2025): Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations. In: Fluid Phase Equilibria, 592, 114324. doi: 10.1016/j.fluid.2024.114324}, orcid-numbers = {Spera, Marcelle/0000-0001-7841-0489, Darouich, Samir/0009-0005-1229-0038, Pleiss, Jürgen/0000-0003-1045-8202, Hansen, Niels/0000-0003-4366-6120}, timestamp = {2025-02-25T11:46:45.000+0100}, title = {Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"}, year = 2025 }