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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Unknown - 8.0 MB - MD5: 4fa3714812f529dd3ee42d796e83b807
3D density profile from DFT.
Unknown - 8.0 MB - MD5: 4fa3714812f529dd3ee42d796e83b807
3D density profile from DFT.
Unknown - 8.0 MB - MD5: 4fa3714812f529dd3ee42d796e83b807
3D density profile from DFT.
Unknown - 8.0 MB - MD5: 4210cd05323398a88b63a83d21577da8
3D density profile from DFT.
Unknown - 8.0 MB - MD5: 4fa3714812f529dd3ee42d796e83b807
3D density profile from DFT.
Unknown - 8.0 MB - MD5: a15cee3b9cd0dab33d23e4a2753063d0
3D density profile from DFT.
Unknown - 8.0 MB - MD5: 4fa3714812f529dd3ee42d796e83b807
3D density profile from DFT.
Unknown - 8.0 MB - MD5: 77a8312532a0f89ff6fe7eaf5edb2010
3D density profile from DFT.
Unknown - 8.0 MB - MD5: 39de9132a9357d556aa1496c6dfc7e40
3D density profile from DFT.
Unknown - 8.0 MB - MD5: 87bbffb5191e20068eac1509c26a8965
3D density profile from DFT.
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