1 to 7 of 7 Results
Mar 25, 2024 - A01: Molecular detail in fluid simulations: Density Functional Theory within component and momentum balances
Bursik, Benjamin; Stierle, Rolf; Schlaich, Alexander; Rehner, Philipp; Gross, Joachim, 2024, "Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling", https://doi.org/10.18419/darus-3769, DaRUS, V1
This data set contains data of three categories: 1) LAMMPS input files (.lammps), postprocessing python script (.py) and density and velocity profiles (.dat) from NEMD. 2) DFT three-dimensional density profiles (.npy) for all systems. 3) Jupyter notebooks (.ipynb) for the calcula... |
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... |
Dec 11, 2023 - C01: A Lattice-Boltzmann investigation of two-phase electrolyte flow in porous structures with morphology alterations and tunable interfacial wetting behaviour
Lohrmann, Christoph; Holm, Christian, 2023, "Replication Data for: Lohrmann, Holm, Datta: Influence of bacterial motility and hydrodynamics on phage bacteria encounters", https://doi.org/10.18419/darus-3836, DaRUS, V1
Code and Data for "Influence of bacterial motility and hydrodynamics on phage bacteria encounters". For details, see README.md |
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. |
Aug 15, 2023 - C01: A Lattice-Boltzmann investigation of two-phase electrolyte flow in porous structures with morphology alterations and tunable interfacial wetting behaviour
Lohrmann, Christoph; Holm, Christian, 2023, "Replication Data for: Lohrmann, Holm: A novel model for biofilm initiation in porous media flow", https://doi.org/10.18419/darus-3680, DaRUS, V1
Code and Data for "A novel model for biofilm initiation in porous media flow". For details, see README.md |
Aug 7, 2023 - C01: A Lattice-Boltzmann investigation of two-phase electrolyte flow in porous structures with morphology alterations and tunable interfacial wetting behaviour
Lohrmann, Christoph; Holm, Christian, 2023, "Replication Data for: Lohrmann, Holm: Optimal motility strategies for self-propelled agents to explore porous media", https://doi.org/10.18419/darus-3608, DaRUS, V1
Code, Data and additional Material for "Optimal motility strategies for self-propelled agents to explore porous media". For details, see README.md |
Aug 4, 2023 - Publication: Microfluidic experiments
Karadimitriou, Nikolaos; Lee, Dongwon; Steeb, Holger, 2023, "Visual characterization of displacement processes in porous media", https://doi.org/10.18419/darus-3615, DaRUS, V1
This dataset correlates to the submitted article to IEEE VIS 2023, entitled “Visual Analysis of Displacement Processes in Porous Media using Spatio-Temporal Flow Graphs”, by Straub et al. 2023. More specifically, this data set is the one used to create the graphs shown in all Fig... |