1 to 10 of 14 Results
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 1, 2024 - A01: Molecular detail in fluid simulations: Density Functional Theory within component and momentum balances
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... |
Oct 11, 2023 - NMR insights into nanoconfined water using the surface exchange model
Gravelle, Simon, 2023, "Molecular simulation scripts for slit nanopores with tunable hydrophilicity", https://doi.org/10.18419/darus-3732, DaRUS, V1
GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the bash script run_gmx.sh to run GROMACS. See the README.md file. |
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... |
Jul 12, 2022 - Publication: Enzymatically induced carbonate precipitation
Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of low column (sample 10)", https://doi.org/10.18419/darus-2908, DaRUS, V1, UNF:6:lD3UlWjZQRaGPURMuWejpw== [fileUNF]
This dataset contains a micro X-ray Computed Tomography (micro-XRCT) data set (projection, reconstructed, and segmented images) from a sintered glass beads column packing with enzymatically induced carbonate precipitation. The prepared sintered glass beads column sample has a dia... |
Jul 12, 2022 - Publication: Enzymatically induced carbonate precipitation
Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of high column (sample 4)", https://doi.org/10.18419/darus-2907, DaRUS, V1, UNF:6:ZBzSpg62B7xn5d+OtyUilg== [fileUNF]
This dataset contains micro X-ray Computed Tomography (micro-XRCT) data sets (projection, reconstructed, and segmented images) from a sintered glass beads column packing with enzymatically induced carbonate precipitation. The prepared sintered glass beads column sample has a diam... |
Jul 11, 2022 - Publication: Enzymatically induced carbonate precipitation
Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of medium column (sample 3)", https://doi.org/10.18419/darus-2906, DaRUS, V1, UNF:6:jlP3pZtBY1BpGYRex5PnqA== [fileUNF]
This dataset contains a micro X-ray Computed Tomography (micro-XRCT) data set (projection, reconstructed, and segmented images) from a sintered glass beads column packing with enzymatically induced carbonate precipitation. The prepared sintered glass beads column sample has a dia... |
Mar 25, 2022 - Thin Film Water on NaCl(100)
Gravelle, Simon, 2022, "Movies of thin film water on rough NaCl surface", https://doi.org/10.18419/darus-2770, DaRUS, V1
Videos showing water molecules at a rough sodium chloride solid surface for different roughness and different water chemical potential. The force field for the water is TIP4P/epsilon (https://doi.org/10.1021/jp410865y), and the force field for the ions is from Loche et al. (https... |
Mar 25, 2022 - Thin Film Water on NaCl(100)
Gravelle, Simon, 2022, "Molecular simulation scripts for thin film water on NaCl surface", https://doi.org/10.18419/darus-2726, DaRUS, V1
LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in SystemGeneration. The simulation is either equilibrium molecular dynamics (EMD), non equilibrium molecul... |
Mar 25, 2022 - Thin Film Water on NaCl(100)
Gravelle, Simon, 2022, "Movies of thin film water on NaCl(100) surface", https://doi.org/10.18419/darus-2697, DaRUS, V1
Videos showing water molecules at a sodium chloride (NaCl) solid surface for different water content. The force field for the water is TIP4P/epsilon (https://doi.org/10.1021/jp410865y), and the force field for the ions is from Loche et al. (https://doi.org/10.1021/acs.jpcb.1c0530... |
