1 to 9 of 9 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... |
Apr 6, 2022 - Density-driven instabilities
Schollenberger, Theresa; Helmig, Rainer, 2022, "Replication Data for the numerical simulations in: Evaporation-driven density instabilities in saturated porous media", https://doi.org/10.18419/darus-2578, DaRUS, V1
This dataset contains the raw data of the results of the numerical simulations published in: Carina Bringedal, Theresa Schollenberger, G. J. M. Pieters, C. J. van Duijn and Rainer Helmig. Evaporation-driven density instabilities in saturated porous media. Transport in Porous Medi... |
Oct 7, 2021 - Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach
Jaust, Alexander; Schmidt, Patrick, 2021, "Replication Data for: Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach", https://doi.org/10.18419/darus-1778, DaRUS, V1
This repository contains simulation data and postprocessing scripts used in the publication: Schmidt, P., Jaust, A., Steeb, H., Schulte, M.: "Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach". Computational Geosciences (2022). do... |
Jun 23, 2021 - Predicting Solvation Free Energies in Non-Polar Solvents using ClassicalDensity Functional Theory based on the PC-SAFT equation of state
Eller, Johannes; Matzerath, Tanja; van Westen, Thijs; Gross, Joachim, 2021, "Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene", https://doi.org/10.18419/darus-1734, DaRUS, V1
This data set contains the intramolecular configurations of the considered solute molecules in n-hexane, cyclohexane and benzene used to calculate solvation free energies using classical density functional theory based on the PC-SAFT equation of state. The files include the carte... |
May 18, 2021 - Dual-network model
Müller, Johannes; Koch, Timo; Weishaupt, Kilian, 2021, "Setup and Data for: 3D conjugate heat transfer simulation in a Berea sandstone sample", https://doi.org/10.18419/darus-1806, DaRUS, V1
This Dataset contains the fluid and solid temperature fields used as reference in the Related Publication (doi:10.1007/s11242-021-01602-5). It results from a 3D conjugate heat transfer simulation of a Berea sandstone sample. The Mesh was extracted from an CT-image provided by Don... |
Mar 29, 2021 - Institute of Thermodynamics and Thermal Process Engineering
Sauer, Elmar; Gross, Joachim, 2021, "Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory'", https://doi.org/10.18419/darus-1643, DaRUS, V1
This dataset contains simulation results in ASCII format accompanying the mentioned publication. The filename is structured in the following kind: Number of the figure in which the data is shown, method of simulation (TMMC Transition Matrix Monte Carlo, DFT Density Functional The... |
Mar 25, 2021 - Partitioned Coupling Schemes for Free-Flow and Porous-Media Applications with Sharp Interfaces
Jaust, Alexander; Weishaupt, Kilian; Flemisch, Bernd; Schulte, Miriam, 2021, "Replication Data for: Partitioned Coupling Schemes for Free-Flow and Porous-Media Applications with Sharp Interfaces", https://doi.org/10.18419/darus-1644, DaRUS, V1
This repository contains simulation data used in https://doi.org/10.1007/978-3-030-43651-3_57 including the scripts for determining the errors presented in the publication. Additional results for Navier-Stokes flow has been added. Further information on the dataset, its structure... |
Jan 13, 2021 - Microscale analysis
Weishaupt, Kilian, 2021, "High-resolution 3D Stokes reference solution for a free-flow channel over a structured porous domain", https://doi.org/10.18419/darus-782, DaRUS, V1
3D numerical reference for the setup described in https://doi.org/10.1063/1.5092169. |
