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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application/vnd.enliven - 984 B - MD5: 9462439775a60ed844ed123546ea1682
application/vnd.enliven - 996 B - MD5: 76be1e225c85e10dbe66f89c062cda37
application/vnd.enliven - 996 B - MD5: 6f870a0e7b59c47dd38ed2ece4db5168
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.
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