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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Jupyter notebook for recreating all figures of the publication.
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Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
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Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
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