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Apr 23, 2024 - Simulation input scripts to study Transport of Water In Soft confinemenT (TWIST)
Schlaich, Alexander, 2024, "Replication Data for: Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials", https://doi.org/10.18419/darus-3966, DaRUS, V1
Simulation input scripts used for "Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials" The folders the corresponding simulation and analysis files to setup the simulation systems (SETUP), perform the GCMC/MD simulations (ISOTHER... |
Mar 8, 2023 - NMR investigation of water confined by salt interface
Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for bulk solutions", https://doi.org/10.18419/darus-3179, DaRUS, V1
GROMACS molecular simulation input files for bulk solutions of NaCl and Na2SO4. Initial configuration with different salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash s... |