Funding Information Agency: Deutsche Forschungsgemeinschaft
Author Affiliation: Universität Stuttgart
Publication Year: 2021
1 to 6 of 6 Results
Sep 14, 2021 - Molecular Simulation
Kraus, Hamzeh; Hansen, Niels, 2021, "Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'", https://doi.org/10.18419/darus-1752, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst... |
Jul 12, 2021 - Institute of Thermodynamics and Thermal Process Engineering
Kessler, Christopher; Eller, Johannes; Gross, Joachim; Hansen, Niels, 2021, "Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'", https://doi.org/10.18419/darus-1775, DaRUS, V1, UNF:6:kTnkyWKU1qxxwfkXXMvp8w== [fileUNF]
This dataset contains results from classical Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) Simulation. We report excellent agreement between the fluid theoretical approach (DFT), which is a more coarse grained approach and stochastic simulation (GCMC) on... |
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 11, 2021 - C02: Upscaling of pore-scale processes involving microstructural evolution
Freiherr von Wolff, Lars, 2021, "The DUNE-Phasefield Module (release 1.0)", https://doi.org/10.18419/darus-1634, DaRUS, V1
The DUNE-Phasefield module contains local operators and grid function spaces for solving Cahn-Hilliard and Cahn-Hilliard-Navier-Stokes systems in a FEM framework. The module additionally provides option-classes for physical properties, multiple Cahn-Hilliard potentials, a timeste... |
Feb 10, 2021 - Molecular Simulation
Kraus, Hamzeh, 2021, "Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'", https://doi.org/10.18419/darus-1170, DaRUS, V1
This dataset contains Jupiter Notebooks and the necessary structure files needed for generating the pore systems discussed in the related publication. Additionally, high-resolution figures discussed in the paper are added. |
Feb 5, 2021 - B03: Heterogeneous multi-scale methods for two-phase flow in dynamically fracturing porous media
Burbulla, Samuel, 2021, "The DUNE MMesh Module (Release 1.2)", https://doi.org/10.18419/darus-1257, DaRUS, V1
The dune-mmesh module is an implementation of the DUNE grid interface that wraps CGAL triangulations in 2D and 3D. It is also capable to export a prescribed set of cell facets as a dim-1 interface grid and remesh the grid when moving this interface. |