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 - 384 B - MD5: 948b0c580e0dbbedc5b9139b429fe15f
z-coordinates for the 3D DFT calculations.
Jupyter Notebook - 13.9 KB - MD5: d957c9738d63d3799e9f58fa5e537561
Jupyter notebook for the calculation of 3D densities with DFT.
Fixed Field Text Data - 51.4 KB - MD5: c73acebcc59c19b2a12e43b783e163a8
Density profile from NEMD simulations.
Fixed Field Text Data - 51.4 KB - MD5: ceecf2d1cc0fdbd9f26132574583f17a
Density profile from NEMD simulations.
Fixed Field Text Data - 51.4 KB - MD5: eec22dbd39649620a6e23cb9c09c12d2
Density profile from NEMD simulations.
Fixed Field Text Data - 51.4 KB - MD5: e623d2bb23ac58400eb6c63a18e6f153
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: 2ed9e12f69d0cf06849f65e21bbf5ec8
Density profile from NEMD simulations.
Fixed Field Text Data - 51.4 KB - MD5: cecabace1b2376bf18958b45906483ae
Density profile from NEMD simulations.
Fixed Field Text Data - 51.4 KB - MD5: 6d5c08c838fc9c19fa14be28586765c9
Density profile from NEMD simulations.
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