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: 4210cd05323398a88b63a83d21577da8
3D density profile from DFT.
Unknown - 8.0 MB - MD5: cbb862f025e42ef2a3de6c27e502e850
3D density profile from DFT.
Unknown - 8.0 MB - MD5: b1da12e40a492f32fab0774ca40e84a7
3D density profile from DFT.
Unknown - 8.0 MB - MD5: 4fa3714812f529dd3ee42d796e83b807
3D density profile from DFT.
Unknown - 8.0 MB - MD5: 2210aa8dd9a34601ac2a9682c97daa91
3D density profile from DFT.
Unknown - 8.0 MB - MD5: dc18df57e82bf1038a35543c91978d0d
3D density profile from DFT.
Unknown - 8.1 KB - MD5: ef10846465ea0145ad7803a38f13f2e3
x-coordinates for the 3D DFT calculations.
Unknown - 8.1 KB - MD5: ef10846465ea0145ad7803a38f13f2e3
x-coordinates for the 3D DFT calculations.
Unknown - 8.1 KB - MD5: aa5b749d839b482f9c9cd6d3165be787
x-coordinates for the 3D DFT calculations.
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