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Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"
Feb 14, 2025 - Institute of Thermodynamics and Thermal Process Engineering
Spera, Marcelle; Darouich, Samir; Pleiss, Jürgen; Hansen, Niels, 2025, "Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"", https://doi.org/10.18419/DARUS-4483, DaRUS, V1
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...
aminoacids.arn
Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"
Unknown - 2.7 KB - MD5: 21769bda9bfa2de5eafb3f6153e472d9
aminoacids.c.tdb
Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"
Unknown - 9 B - MD5: 47801a9c3bff40569e6d90cc744d8e3e
aminoacids.hdb
Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"
Unknown - 8.9 KB - MD5: d343395d7adee7388124bb78d3039867
aminoacids.n.tdb
Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"
Unknown - 10 B - MD5: 83b9062e1b9119b9e60069f0addd072a
aminoacids.r2b
Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"
Unknown - 906 B - MD5: 1378134de5e2c86981899a1ce7dd2d50
aminoacids.rtp
Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"
Unknown - 84.1 KB - MD5: 75a9d1a8e07530cf27d3a120c4cfd866
aminoacids.rtp-hf631gstar
Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"
Unknown - 115.5 KB - MD5: 2bed30e3f4368030cd982d2575a9e388
aminoacids.vsd
Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"
application/vnd.visio - 5.1 KB - MD5: 0a86039403550c30643644545a6efa4c
analysis.py
Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"
Python Source Code - 7.1 KB - MD5: 822d1c0ac90d8a76b28dcee83e3141fa
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