Helmholtz Institute Freiberg for Resource Technology
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1328 research outputs found
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Software publication: Optimal workplace occupancy strategies during the COVID-19 pandemic
No full textCodes for "Optimal workplace occupancy strategies during the COVID-19 pandemic
Data publication: Bubble size distribution and electrode coverage at porous nickel electrodes in a novel 3-electrode flow-through cell
No full textPorous materials are frequently used as e.g. electrodes or porous transport layers in various types of electrolyzers. A better understanding of the bubble dynamics on porous electrodes is especially important to optimize new electrolyzer designs like membraneless electrolyzers. The developed 3-electrode cell was optimized with regard to the analysis of the bubble nucleation, growth and detachment on the applied working electrode. Noteworthy in this regard is the 2-dimensional optical measurement system to characterize the bubble dynamics from the side and top. The cell provides a platform to run parametric studies in alkaline electrolytes. The present data set compares three different expanded nickel metals at applied current densities of |j|= 10, 20, 50, 100 or 200 mA/cm² and flow rates of ̇V̇ = 0 or 5 ml/min. As electrolyte 1 M KOH is used. An overview of all performed experiments and the main parameters (current density j and flow rate V̇) is given in the file Overview of all performed experiments.pdf. The data is analyzed as described in the corresponding journal publication Bubble size distribution and electrode coverage at porous nickel electrodes in a novel 3-electrode flow-through cell. For each parameter set 3 data sets are given to ensure statistical confidence. Each data set, stored as .hdf5-file, is structured in groups as follows:
Electrochemical Measurement Data
Sideview Raw Images
Topview Raw Images
Results
Detected Bubbles
Electrode Coverage
In the attributes assigned to the groups in the .hdf5-file all relevant metadata is given, including the experimental parameters, used devices and characteristics of the mounted WE. In addition to exemplary data sets for all three electrodes, the CAD files of the experimental setup used and sample videos of the raw images are also provided within this data publication. The remaining data sets of all measurements performed can be made available upon request.Grants:
German Federal Ministry of Education and Research (contract No. 03SF0672
Data Publication: Wash water addition on protein foam for removal of soluble impurities in foam fractionation process
No full textthe word file, the supporting information, and the excel file containing the data are attached
Data publication: Stabilization of nanoscale iron films by self-terminated electrodeposition in sulfate electrolyte
No full textAll RBS Data from measurements with both standard RBS as well as liquid cell RBS, including Simulation files in SIMNRA data forma
DPA calculation with FLUKA2021, PHITS and MCNP6
No full textInput-files for Monte Carlo-Codes FLUKA2021, PHITS, MCNP62 to calculate the DPA results presented at SATIF15Work supported by European Commission:
aMUSE - advanced Muon Campus in US and Europe contribution (101006726
Data publication: A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies
No full textThis dataset includes the primary research data for the publication "A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies"
Data publication: Y(III) sorption at the orthoclase (001) surface measured by X-ray reflectivity
No full textCTR/RAXR raw and reduced dat
(Data set) Effect of magnetism and phonons on localized carriers in ferrimagnetic kagome metals GdMn6Sn6 and TbMn6Sn6
No full textData from the publication are given in Origin format with Figure codes.
More data are available upon request
Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"
No full text# Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"
This dataset contains data and calculation scripts for the publication "Boosting first-principles molecular dynamics with orbital-free density functional theory".
Its goal is to enable interested parties to reproduce the experiments we have carried out.
## Prerequesites
The following software versions are needed for the python scripts:
- `python`: 3.8.x
- `mala`: 1.1.0 (with `dftpy` installed)
Further, make sure you have a working `Quantum ESPRESSO` and `VASP` installation and have downloaded additional
data such as local pseudopotentials and ML models (for references, see publication).
## Contents
- `scripts/`: Example scripts for the three principal python tasks associated with out work: ML inference, trajectory
analysis and OF-DFT-MD runs (via DFTPy). The scripts are general blueprints for these experiments and can be adjusted
to perform all of the calculations given in the publication.
- `data/`: Contains raw calculation data for the three investigated systems (hydrogen, beryllium and aluminium).
Since the main goal of this work is to compare OF-DFT-MD initialized and ideal crystal structure initialized
trajectories and inferences, each of the three system-folders contains a `MD_ideal_crystal_structure` and
`MD_ofdft_init` folder, with ideal crystal structure and OF-DFT-MD initialized data, respectively. Therein, contents
may differ; e.g. aluminium contains DFT calculation data, for beryllium data is divided by system size and Nosé mass,
while for hydrogen data for different temperatures is given
Data publication: Electrokinetic Janus micromotors moving on topographically flat chemical patterns
No full textUploaded data show the research discussions of the electroosmotic flows at the boundary between positive and negative surfaces