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 - 4.7 KB - MD5: 71454d02ce62d06a518154f508751177
LAMMPS input files for NEMD simulations.
Unknown - 4.7 KB - MD5: b1081ca008247b196157899e5cb3f938
LAMMPS input files for NEMD simulations.
Unknown - 4.7 KB - MD5: 9d90c4236d3b66dd000c91756a1d19ca
LAMMPS input files for NEMD simulations.
Unknown - 4.7 KB - MD5: 7e60df4898e272c1c64fb1dfd953bffe
LAMMPS input files for NEMD simulations.
Unknown - 4.7 KB - MD5: 5f0483a6266d742f2d04c57b99f54552
LAMMPS input files for NEMD simulations.
Unknown - 4.7 KB - MD5: 7fa9c883dc060a13127e0ec36c8e3d0c
LAMMPS input files for NEMD simulations.
Unknown - 4.7 KB - MD5: 24b73c9b19e8e284741da98105e0dbf9
LAMMPS input files for NEMD simulations.
Unknown - 4.7 KB - MD5: cf503c01437d0f69cb5e8bcd49e3635c
LAMMPS input files for NEMD simulations.
Unknown - 4.7 KB - MD5: 70764d50887fb3aaa4d84052c73b9e7f
LAMMPS input files for NEMD simulations.
Unknown - 4.7 KB - MD5: 7fa9c883dc060a13127e0ec36c8e3d0c
LAMMPS input files for NEMD simulations.
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