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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Jupyter Notebook - 24.7 KB - MD5: 519ebc917158d6b72904fa2691ce5b48
This notebook can be used to postprocess (NE)MD simulations carried out using LAMMPS. It is assumed, that the simulations are carried out with the in.lammps files and that trajectories are stored in a traj.lammpsdump file.
Jupyter Notebook - 28.0 KB - MD5: 1f16d92f41eaed52a9bda964c4a4a82e
This notebook can be used to determine and plot the center of mass position of the droplet, to calculate the average or steady-state velocity of the droplet and to visualize two dimensional velocity profiles
Plain Text - 2.3 KB - MD5: d1c24713c34daba5c3411f51be8486cb
Summary of information included in this repository.
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