151 to 160 of 293 Results
Mar 9, 2023 - NMR investigation of water confined by salt interface
Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for slit nanopores", https://doi.org/10.18419/DARUS-3180, DaRUS, V1
GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration with a given salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash... |
Mar 9, 2023 - PN 3-11
Degen, Morris; Santos, José Carlos; Pluhackova, Kristyna; Cebrero, Gonzalo; Ramos, Saray; Jankevicius, Gytis; Hartenian, Ella; Guillerm, Undina; Mari, Stefania A.; Kohl, Bastian; Müller, Daniel J.; Schanda, Paul; Maier, Timm; Perez, Camilo; Sieben, Christian; Broz, Petr; Hiller, Sebastian, 2023, "Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death'", https://doi.org/10.18419/DARUS-3373, DaRUS, V1
Eukaryotic cells can undergo different forms of programmed cell death, many of which culminate in plasma membrane rupture (PMR) as the defining terminal event. PMR was long thought to be driven by osmotic pressure, until it was recently shown to be in many cases an active process, mediated by the protein ninjurin-1 (NINJ1). Here, we studied whether... |
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 script. |
Mar 8, 2023 - Projects without PN Affiliation
Alkämper, Maria; Magiera, Jim M., 2022, "Interface Preserving Moving Mesh (Code)", https://doi.org/10.18419/DARUS-1671, DaRUS, V2
Open source implementation in C++ for an interface preserving moving mesh in 2d and 3d using CGAL Delaunay triangulations. The time-dependent computational mesh allows for large point deformations while preserving a lower dimensional interface surface. See README.md for more information. |
Mar 2, 2023 - PN 1-6
Kelm, Mathis; Bringedal, Carina; Flemisch, Bernd, 2023, "Replication Data for phase-field contributions in level-set comparison study", https://doi.org/10.18419/DARUS-3359, DaRUS, V1, UNF:6:MsNXqcARspF5yuVdFLKT0Q== [fileUNF]
Primary and post-processed simulation data and visualization tools to reproduce the phase-field results presented in the related publication. The folders "simulation" and "effective_quantities" contain primary simulation results obtained with the code published in the DuMux-pub module Kelm2022a and post-processed effective quantities obtained using... |
Feb 20, 2023 - PN 6
Zaverkin, Viktor; Holzmüller, David; Bonfirraro, Luca; Kästner, Johannes, 2023, "Pre-trained and fine-tuned ANI models for: Transfer learning for chemically accurate interatomic neural network potentials", https://doi.org/10.18419/DARUS-3299, DaRUS, V1
Pre-trained and fine-tuned ANI models using the Gaussian Moments Neural Network (GM-NN) approach. Code for GM-NN implemented within the Tensorflow framework, including the respective documentation and tutorials, can be found on GitLab. The data represents TensorFlow v2 checkpoints and stores the metadata for the checkpoint and parameters for the mo... |
Kohlhaas, Rebecca; Kröker, Ilja; Oladyshkin, Sergey; Nowak, Wolfgang, 2023, "Gaussian active learning on multi-resolution arbitrary polynomial chaos emulator", https://doi.org/10.18419/DARUS-2829, DaRUS, V1
This folder contains the code for the aMR-PC toolbox by Ilja Kröker in the version used for the code in GALMAP_code. This toolbox was also used for Kröker et al. 2022 Link to current version of the toolbox here Data This folder contains inputs and simulated outputs of the CO_2 benchmark from here and referenced in Köppel et al. 2019 There are a set... |
Feb 13, 2023 - C04: Pore-scale and REV-scale approaches to biological and chemical pore-space alteration in porous media
Keim, Leon; Class, Holger; Schirmer, Larissa; Strauch, Bettina; Wendel, Kai; Zimmer, Martin, 2023, "Code for: Seasonal Dynamics of Gaseous CO2 Concentrations in a Karst Cave Correspond With Aqueous Concentrations in a Stagnant Water Column", https://doi.org/10.18419/DARUS-3276, DaRUS, V1
This dataset contains the DuMux code for the simulations in https://doi.org/10.3390/geosciences13020051 For the detailed list of software used, please have a look at the file install_class2023.sh. To run the simulations at your own computer, please conduct the following steps: Install docker for example in ubuntu . Make sure you can run docker with... |
Feb 13, 2023 - C04: Pore-scale and REV-scale approaches to biological and chemical pore-space alteration in porous media
Keim, Leon; Class, Holger; Schirmer, Larissa; Wendel, Kai; Strauch, Bettina; Zimmer, Martin, 2023, "Data for: Measurement Campaign of Gaseous CO2 Concentrations in a Karst Cave with Aqueous Concentrations in a Stagnant Water Column 2021-2022.", https://doi.org/10.18419/DARUS-3271, DaRUS, V1
This dataset contains data generated during the measurement campaign inside the karst cave. The CO2 sensors in the cave air will continue to measure (as of Feb. 2023). For details on the site etc. see https://doi.org/10.3390/geosciences13020051 To create the graphs in the Class et al. 2023 Download cave-data.tar.xz, make sure you have the dependenc... |
