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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JSON - 507 B - MD5: 6170a810fdb01a93a4dbb6f437ffe0c5
PC-SAFT parameters for methane as published in gross et al. 2001.
Jupyter Notebook - 39.8 KB - MD5: aa2385b4d57e50fb7a6770f67a5614ce
This notebook can be used to visualize density profiles of equilibrium and dynamic droplet simulations (DFT, HDFT, MD, NEMD), and to determine the respective contact angle.
Jupyter Notebook - 14.8 KB - MD5: c152f5cd4d9d0de662c21309a77237af
This notebook can be used to determine the initial information required for a hydrodynamic DFT simulation. This comprises the external potential, the weighted density of wall atoms (for entropy scaling) and the initial density profile (i.e. an equilibrated droplet) from DFT.
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