Most porous materials involve non-uniform solid surfaces. This project applies and further develops classical density functional theory (DFT) to study how chemical and structural heterogeneities of the porous material alter adsorption isotherms, wetting behaviour, surface tensions, and contact angles. Because water is the most important fluid for porous media, this project furthermore critically analyses the DFT formalism for water. Molecular simulations are conducted for assessing and improving the DFT model for water. With these developments, the project allows meaningful predictions of interfacial properties.
Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

Advanced Search

371 to 380 of 451 Results
Comma Separated Values - 2.2 KB - MD5: 1ae25d97e35c3b1c6e672e05cb89a80b
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
ZIP Archive - 32.3 MB - MD5: 06c3299d0e207f5ef0b31b0033473af8
Primary (molecular simulation data: trajectories, topologies, simulation parameters) for the calculation of solvation free energies.
JSON - 5.7 KB - MD5: 9e164f73d23ee1ef43508e5572c60532
PC-SAFT parameters for calculating solvation free energies,
Markdown Text - 1.3 KB - MD5: 94b6bdeff344e17ed904ccb08c6029f4
Information on how to use the data.
Jupyter Notebook - 1.2 MB - MD5: d014dee19d93c0e10f86134138e475cb
Jupyter notebook for recreating all figures of the publication.
Plain Text - 91 B - MD5: 13847886dda4a10a36b8a7e1ebe74e4d
Required python packages.
Unknown - 1.5 KB - MD5: b32b06198de7f765e8b3eadd5d1c2957
Gromacs simulation file for the generation step
Comma Separated Values - 3.6 KB - MD5: 46529fc17420327c1afc228f3814bbd3
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
Comma Separated Values - 1.0 KB - MD5: 4d8207b6ca3d8c803372c8b3481ac3e5
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
Jun 23, 2021 - Predicting Solvation Free Energies in Non-Polar Solvents using ClassicalDensity Functional Theory based on the PC-SAFT equation of state
Eller, Johannes; Matzerath, Tanja; van Westen, Thijs; Gross, Joachim, 2021, "Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene", https://doi.org/10.18419/DARUS-1734, DaRUS, V1
This data set contains the intramolecular configurations of the considered solute molecules in n-hexane, cyclohexane and benzene used to calculate solvation free energies using classical density functional theory based on the PC-SAFT equation of state. The files include the cartesian coordinates (x,y,z) and atom types of the General Amber Force Fie...
Add Data

Log in to create a dataverse or add a dataset.

Share Dataverse

Share this dataverse on your favorite social media networks.

Link Dataverse
Reset Modifications

Are you sure you want to reset the selected metadata fields? If you do this, any customizations (hidden, required, optional) you have done will no longer appear.