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 - 41.6 KB - MD5: 98c945709352a47fd47ffabeb5aaf8ae
Velocity profile from NEMD simulations.
Fixed Field Text Data - 41.6 KB - MD5: ad513dfe239c54cff62356c5981c0b9a
Velocity profile from NEMD simulations.
Fixed Field Text Data - 41.8 KB - MD5: cca9f394cf7ae67e0da5bf833f8d6195
Velocity profile from NEMD simulations.
Mar 1, 2024
Bursik, Benjamin; Eller, Johannes; Gross, Joachim, 2024, "Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data", https://doi.org/10.18419/DARUS-3756, DaRUS, V1, UNF:6:0QTV2eSt2s5RktyiTCTmAg== [fileUNF]
This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication; 2) Gromacs files containing the solute and solvent topology (.gro, .itp, .top), the trajectories (.trr) and simulation parameter files (.mdp); 3) Results for solvation free...
Comma Separated Values - 5.2 KB - MD5: a97309de3dd6586de2f04a173415563d
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
Tabular Data - 5.4 KB - 7 Variables, 75 Observations - UNF:6:a3LnX1fPfbEnPqBPUyqCew==
Jupyter Notebook - 17.9 KB - MD5: d6ea8c0acd6f60f6fa017fb768e99019
Jupyter notebook for calculating solvation free energies.
Comma Separated Values - 6.9 KB - MD5: eefe4ff0fa2bae8932a0c37660dea7a3
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
Comma Separated Values - 2.7 KB - MD5: 855fe5647c82f02eac3e91f40110d47a
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
Tabular Data - 549 B - 1 Variables, 8 Observations - UNF:6:Fp0girSWdqoMqqDUGOHFTQ==
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
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