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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Fixed Field Text Data - 51.4 KB - MD5: 75eabc346b536f48e4f89417d22e2779
Density profile from NEMD simulations.
Fixed Field Text Data - 51.4 KB - MD5: 2ed9e12f69d0cf06849f65e21bbf5ec8
Density profile from NEMD simulations.
Fixed Field Text Data - 51.4 KB - MD5: 884ce3b9a9f2c9bbf807e85e24716224
Density profile from NEMD simulations.
Fixed Field Text Data - 51.4 KB - MD5: 2ed9e12f69d0cf06849f65e21bbf5ec8
Density profile from NEMD simulations.
Fixed Field Text Data - 51.4 KB - MD5: 12ffbf52cb939108a74d92b4a8263c45
Density profile from NEMD simulations.
Fixed Field Text Data - 51.4 KB - MD5: 0064b0917eda19cabaa2bac45790143f
Density profile from NEMD simulations.
Fixed Field Text Data - 51.4 KB - MD5: 8e1e6475db39ca306896584a013210f7
Density profile from NEMD simulations.
Fixed Field Text Data - 51.4 KB - MD5: 4cecdebbd3d8b2c77f8a1f221ffcd6a2
Density profile from NEMD simulations.
Fixed Field Text Data - 51.4 KB - MD5: d8c57ba2c9bb8b0a2fd18787633efe5d
Density profile from NEMD simulations.
Fixed Field Text Data - 205.7 KB - MD5: cd77d6db8625b8572e79eb3b09db242a
Density profile from NEMD simulations using finer binwidth.
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