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.
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Comma Separated Values - 14.6 KB - MD5: 16c793041778eb6065225747d68a5c49
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
Comma Separated Values - 4.8 KB - MD5: 5e28c61cf6b0b782f0aa02d960fe3ff8
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
Unknown - 528 B - MD5: d5fbcc179929eafc035feb8604f5c621
Gromacs simulation file for the minimization
Comma Separated Values - 1.8 KB - MD5: 0a48b4083786b92f45782f61b7d7a9dc
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
Unknown - 1.5 KB - MD5: 107a8b20d01f79cdc2f03a27406a31e8
Gromacs simulation file for the npt simulation step
Unknown - 1.4 KB - MD5: c3c71c3f1fe451427662e3e9bb9106a5
Gromacs simulation file for the nvt simulation step
Comma Separated Values - 3.1 KB - MD5: b074de190232b07a67ab41822894aa20
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
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,
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