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 - 205.7 KB - MD5: 3c89ac0d183f993d4d27bbdd489f01ba
Density profile from NEMD simulations using finer binwidth.
Fixed Field Text Data - 205.7 KB - MD5: 1ed6de20f924d581a721656307d211d3
Density profile from NEMD simulations using finer binwidth.
Fixed Field Text Data - 205.7 KB - MD5: 3c89ac0d183f993d4d27bbdd489f01ba
Density profile from NEMD simulations using finer binwidth.
Fixed Field Text Data - 205.7 KB - MD5: 5045b0ccdde525ab287266c2a119c512
Density profile from NEMD simulations using finer binwidth.
Fixed Field Text Data - 205.7 KB - MD5: 4179945c671da0ac292af8c8c53fe4c9
Density profile from NEMD simulations using finer binwidth.
Fixed Field Text Data - 205.7 KB - MD5: 9b665dea476294f6fcf44ff7e1665836
Density profile from NEMD simulations using finer binwidth.
Fixed Field Text Data - 205.7 KB - MD5: 3c89ac0d183f993d4d27bbdd489f01ba
Density profile from NEMD simulations using finer binwidth.
Jupyter Notebook - 24.3 KB - MD5: b37164da772808542c2aa08c12a0d1c6
Notebook for the calculation of viscosity and velocity profiles from entropy scaling for inhomogeneous systems.
Jupyter Notebook - 46.5 KB - MD5: 20dcff51834d1aef135c432f0e713da3
Jupyter notebook for the generation of all plots of the extrapolation study.
Unknown - 4.7 KB - MD5: b8f06c2cf0a47604bc0303c8ae10e9c4
LAMMPS input files for NEMD simulations.
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