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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Density profile from NEMD simulations using finer binwidth.
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Density profile from NEMD simulations using finer binwidth.
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Density profile from NEMD simulations using finer binwidth.
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Density profile from NEMD simulations using finer binwidth.
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Density profile from NEMD simulations using finer binwidth.
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Density profile from NEMD simulations using finer binwidth.
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Density profile from NEMD simulations using finer binwidth.
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Density profile from NEMD simulations using finer binwidth.
Fixed Field Text Data - 205.7 KB - MD5: ec794e716ee8eb3be4d62f2319a0cc74
Density profile from NEMD simulations using finer binwidth.
Fixed Field Text Data - 205.7 KB - MD5: 0a87252765a258a8c520de347fa3deac
Density profile from NEMD simulations using finer binwidth.
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