1 to 10 of 33 Results
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... |
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... |
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... |
Oct 28, 2022 - B03: Heterogeneous multi-scale methods for two-phase flow in dynamically fracturing porous media
Burbulla, Samuel; Hörl, Maximilian; Rohde, Christian, 2022, "Source Code for: Flow in Porous Media with Fractures of Varying Aperture", https://doi.org/10.18419/darus-3012, DaRUS, V1
Python source code to replicate the results in [S. Burbulla, M. Hörl, and C. Rohde (2022). "Flow in Porous Media with Fractures of Varying Aperture." Submitted for publication, https://doi.org/10.48550/arXiv.2207.09301]. The contained Python package "mmdgpy" is an implementation... |
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... |
Feb 22, 2024 - A02: Advanced modelling concepts for coupling free flow with porous-media flow
Gläser, Dennis, 2024, "Results for Stokes-Darcy mortar method", https://doi.org/10.18419/darus-3599, DaRUS, V1
This dataset contains the results of the examples shown in the publication #TODO: add doi once accepted#. The first one investigates the orders of convergence with respect to the mesh size for different element types, as well as the efficiency of the interface preconditioner. The... |
May 3, 2023 - A02: Advanced modelling concepts for coupling free flow with porous-media flow
Gläser, Dennis, 2023, "Results for flux-mortar method with mpfa", https://doi.org/10.18419/darus-3261, DaRUS, V1
This dataset contains the results of the examples shown in the publication Boon et al. (2022). The first one investigates the orders of convergence with respect to the mesh size for different element types, as well as the efficiency of the interface preconditioner. The second exa... |
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... |
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... |
Jul 6, 2021 - RootWaterUptake
Koch, Timo; Wu, Hanchuan; Schneider, Martin, 2021, "Replication Data for: Nonlinear mixed-dimension model for embedded tubular networks with application to root water uptake", https://doi.org/10.18419/darus-2042, DaRUS, V1
This dataset contains scripts and data used to reproduce the results in the related publication (Koch et al. 2021). In detail, it contains data and scripts to show the effect of the Kirchhoff transformation for diffusion coefficients; convergence results for single and mutiple tu... |
