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Experimental data on mean ionic activity coefficients and fit model represenation for: A New Perspective on Aqueous Electrolyte Solutions
No full textThis publication contains two datasets.
Please open the "tree" view to access the different data sets (set 1 or set 2):
Set 1: the first set is a compilation of literature data on mean ionic activity coefficients of salts in water at 298.15 K and 1 bar.
This data is an excerpt of the literature "Handbook of Electrolyte Solutions, Teil 1" ISBN 0444988475, 9780444988478 by Victor M. M. Lobo, J. L. Quaresma, Elsevier publisher, 1989, or in some cases also open literature (which is then cited in the datafile).
Set 2: the second set is a compilation of modeling results of mean ionic activity coefficients of salts in water at 298.15 K and 1 bar.
Each data file additionally contains the fit parameters to model the MIAC in the respecitve salt+water system and the deviation of the modeling results with respect to the literature raw data
The dataset is used in a work that is going to be submitted for publication in the future, with the tentative title:
A New Perspective on Aqueous Electrolyte Solutions
Gerhard Schwaab,* and Simone Pezzotti
Department of Physical Chemistry II, Ruhr-University Bochum, Bochum, Germany
*Corresponding authors; E-mail: [email protected]
A preliminary version of the manuscript can be found on ChemRxiv: DOI: 10.26434/chemrxiv-2025-mwsp
Replication Data for: Enhanced Resolution in EPR Spectroscopy Using para-Hydrogen Matrices
No full textPROJECT DESCRIPTION:
We developed a matrix isolation experiment utilizing a closed-cycle helium cryostat, which operates at 2.5 K and enables electron paramagnetic resonance (EPR) measurements in solid para-hydrogen (p-H2) matrices. The EPR spectra of the persistent 2,2,6,6-tetramethylpiperidinyloxyl (TEMPO) radical and an in-situ generated P-centered mono-radical were recorded at 2.5 K in p-H2. The spectrum of TEMPO in p-H2 shows a narrower linewidth compared to argon, and its matrix-isolated spectrum and simulation are reported. The P-centered mono-radical was generated in p-H2 via in-situ photolysis of the corresponding phosphorus iodide, which affords a higher spectral resolution and intensity compared to argon, neon and deuterium matrices.
DATASET DESCRIPTION
This dataset contains experimental data of EPR spectra and simulations of the spectra published in the manuscript "Enhanced Resolution in EPR Spectroscopy Using para-Hydrogen Matrices".
Spectra labeled as 'Figure...' are presented in the appropriate figures in the main text or the Supporting Information (SI). All captions follow the structure: Figure → compound name_number→ Matrix → (process).
The magnetic field in the EPR spectra is given in mT. The distances provided in the drawing of the setup are in mm
Inverse Design: Process map - internal isentropic efficiencies for centrifugal and screw compressors
No full textThis dataset is a python function that returns the efficiency of a compressor on the basis of characteristic, dimensionless numbers.
The scientific back ground and content is published in https://doi.org/10.1016/j.ijrefrig.2025.12.005
The dimensionless numbers are:
- Reynolds number
- circumferential Mach number
- pressure ratio
- isentropic exponent
- internal isentropic efficiency
- delivery rate (for positive displacement machines), or flow coefficient (for turbomachinery
CRC 1430 Metadata Block Configuration for Dataverse
No full textThis dataset contains TSV files for the configuration of metadata blocks for data repositories based on Dataverse. The metadata block helps to describe datasets from the domain of life science and chemistry as performed in the CRC 1430. To add a metadata block to a Dataverse installation use the instructions in the Dataverse Admin Guide. In addition to the TSV files, a YAML representation of the metadata blocks is provided which provide a structured way to edit the underlying data. The YAML files may be converted to TSV format using the yml2block software.
Methods
Together with researchers from the CRC 1430, a metadata schema was developed based on and extending the Dataverse-provided Life Sciences schema. Additional metadata blocks were created de novo for basic chemical metadata and mapping to other internally used databases such as the electronic lab notebook. Metadata fields and controlled vocabulary terms of the CRC 1430 metadata schema were first defined in YAML format and then converted into the TSV files format required by Dataverse for including customized metadata blocks using the yml2block software. These TSV files were used in the internal CRC 1430 Dataverse as metadata blocks to support FAIR data storage and foster data exchange.</p
Part 1 - Input files for DFT calculations and umbrella sampling MD simulations of the first step of the Strecker reaction
No full textThis dateset is part of the dataverse "HDNNP for Strecker synthesis" which contains three other datasets referenced below. The construction of a high-dimensional neural network potential (HDNNP) able to determine the free energy profile of the first part of the Strecker synthesis was done in an active learning process. This required fitting HDNNPs, the propagation of molecular dynamics (MD) simulation employing umbrella sampling, identifying new structures and the computation of energies and forces with e.g. a DFT method. Finally, a reliable HDNNP and a converged free energy profile is obtained. The four datasets of the dataverse contain separately 1) the input files for FHI-aims and MD simulations, 2) the obtained HDNNPs, 3) the obtained new configurations and 4) the final HDNNP and free energy profile.
This dataset contains input files for reproducing FHI aims calculations (
fhi_aims_control.in) and for MD simulations employing umbrella sampling. For this umbrella sampling MD simulations an input structure for each umbrella window (umbrella_start.data) and the corresponding s path collective variable value (s_values.txt) is given next to the required plumed input files (plumed.in, path.pdb) for umbrella sampling simulations run with LAMMPS. More information about the input files and the use of the programs are provided by the documentations of FHI-aims, LAMMPS and plumed.
The RPBE functional with numerically tabulated, atom-centered orbitals as basis was employed with "intermediate" settings in combination with D3 dispersion corrections.
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Time-resolved Pump-Probe measurements on Rydberg excitons
No full text
Raw and processed data of "Effective interaction dynamics of Rydberg excitons". Find online at DOI: https://doi.org/10.1103/PhysRevB.111.235201
Rydberg states of excitons in Cu2O are known to interact strongly with other carriers in their surrounding such as other excitons, free charge carriers and static charged impurities. In cw- experiments, discriminating the individual processes is notoriously challenging. Here, we use a time-resolved two-color pump-probe setup and investigate the temporal evolution of Rydberg excitons with a resolution of 15 ns. The dynamic response of the Rydberg system to pump pulses with different energies is measured and analyzed.
A thorough discussion of the analysis is given in the related publication.
First 20 files contain the data shown in figures 2-7 of the publication in ASCII format. No special software needed.
All time-resolved transients, including those that are not shown in the paper, are stored in the last four files, named
[email protected]
[email protected]
[email protected]@PhononBKG(585.39497nm)-Pumppowerseries.txt
[email protected]@615.236nm(lessthan1S)-Pumppowerseries.txt
The files include all measured time-resolved transients for a probe laser resonant with the 10P exciton at varying pump laser energies and powers. The first column contains the time-axis. The following columns contain the change in absorption of the probe laser, measured as - \Delta \alpha, in 1/mm for different pump powers in an increasing order. The pump power for each column is given in the third row.
File naming convention:
"[email protected]": Probe laser resonant with 10P at 0.2 uW laserpower. The pump laser is set to resonances 14P, 9P, the phonon background or below the resonance of 1S, resp. "pumppowerseries" indicates that a whole series of different pump laser powers is stored in the files
Electronic supplement to Imidazo[1,5-a]pyridines – A Versatile Platform for Structurally Distinct N-Heterocyclic Olefins and π-Extended Heterocycles
No full textThe dataset contains NMR spectra (NMR), IR spectra, UV-Vis data, Cyclic Voltammograms (CV), EPR data and ORCA output files (DFT). The data is structured according to synthesized compounds, which can be identified by the related publication (Schemes 2, 3 and Figure 3). The files can be opened with standard programs (e.g. NMR -> TopSpin, MestReNova; OpenMS, IR -> Spectragryph, BRUKER OPUS).The synthesis of polarized N-heterocyclic olefins (NHOs) based on an imidazo[1,5-a]pyridine scaffold is presented. In contrast to regular NHOs the unique bicyclic heterocyclic core allows the incorporation of various substituents in close proximity to the highly polarized exocyclic C–C bond. The donor properties of the new carbon-based ligand class were quantified and the coordination chemistry explored. Alkenyl or alkynyl groups at the C5-position lead to spontaneous cyclization to yield imidazo[2,1,5-de]quinolizines. The unique cyclization strategy was compatible with a wide range of substitution patterns and yields highly electron-rich π-delocalized heterocycles. The electronic structure of the novel partially antiaromatic heterocycle was thoroughly investigated. One-electron oxidation occurs at low potentials and lead to a stable monomeric radical-cation confirmed by XRD, which showed solution phase fluorescence expanding into the field of open-shell organic materials
Animation zum 3D-Modell der Sprödphasenstruktur einer diffusionsgelöteten Verbindung mit Ni-Basislot
No full textAnimation des aus FIB-Milling-Bilddaten rekonstruierten und gerenderten dreidimensionalen Modells einer diffusionsgelöteten Probe. Die Rekonstruktion wurde mittels Machine-Learning-basierter Bildsegmentierung erzeugt und zeigt insbesondere die Sprödphasen in der Diffusions- und Erstarrungszone der Lötnaht. Dargestellt werden inter- und intragranulare chromreiche Boride in der Diffusionszone (blau), intragranulare Ausscheidungen in der Erstarrungszone (rot) sowie Poren (dunkelgrau). Die Abmessungen des visualisierten Volumens betragen: ca. 140 × 25 × 20 µm (L × B × H). Die Lötprobe besteht aus dem Grundwerkstoff X2CrNi18-9 und einem experimentellen Lot mit den Massenanteilen: 80% Ni, 7% Cr, 4% Fe, 7,5% Si und 1,5% B. Das Diffusionslöten erfolgte im Vakuumofen bei 1160 °C mit einer Haltezeit von 40 min
Corollary discharge and efference copy mechanisms in schizophrenia and controls
No full text"Efference copy" and "corollary discharge” mechanisms may help to distinguish internal from external stimuli. Previous studies indicate that patients with schizophrenia show a lack of N1 evoked response potential component amplitude suppression to self-initiated auditory stimuli, suggesting a corollary discharge impairment. In our study, we examined N1 and P2 component amplitude suppression in 27 patients with schizophrenia and 30 healthy controls using an auditory button-press paradigm. In addition to symptom ratings we conducted neuropsychological assessments. Our findings replicated N1 amplitude suppression to self-generated tones in schizophrenia patients. We found no correlation between N1, P2, and lateralized readiness potential, suggesting that the readiness potential may not directly represent corollary discharge mechanisms. Cognition performance was reduced in schizophrenia patients and performance reduction correlated with negative symptoms.
Cognition was not associated with evoked potential data. Regarding the P2 component, P2 suppression to self-generated tones was observed in patients as well as in controls. In conclusion, the N1 and the P2 component seem to be differentially involved in corollary discharge and efference copy mechanisms. Further investigation is needed to elucidate functional differences and sources of both components in this context.
It was approved by the Ethics Committee of the Medical Faculty of the University of Duisburg-Essen (No. 01-17-7753-B0).
Methods
Number of participants: 57, including 30 healthy subjects (C = control) and 27 patients with schizophrenia (P = patient)
Number of sessions per participant: 3
Condition A = Generate Tone (subject generates a tone when clicking)
Condition B = Hear Tone (subject hears pre-recorded tones)
Condition C = Button Alone (subject does not generate tones when clicking)
Recording: BrainVision Recorder (Version 1.1, Brain Products GmbH, Germany)
Data File: EDF+
Samplingrate: 1.000 Hz
Filter: 0.016 Hz to 250 Hz
Chanels: Fp1, FPz Fp2, F7, F3, Fz, F4, F8, FC1, FC2, FCz, FC5, FC6, T7, C3, Cz, C4, T8, CP5, CP1, CP2, CP6, P7, P3, Pz, P4, P8, O1, Oz, O2, A1, A2
Reference: FCz
Grounding: FPz
Markers/events: S1 = Marker for Condition A / “Generate Tone” (corresponding to clicking the button); S12 = Marker for Condition B / “Hear Tone” (corresponding to onset of auditory stimulus); S24 = Marker for Condition C / “Button Alone” (corresponding to clicking the button)
Dataset for PANSS, WAIS and CCAS and prepared EEG analysis (N1/P2 and Readiness potential)
Preparation for the EEG analysis: EEG re-referenced to connected earlobes, gross artifacts were removed, Eye movement artifacts were corrected, continuous EEG data were segmented into 3,000 ms epochs (-2,000 ms to +1,000 ms) time-locked to button press. EEG epochs were each artifact rejected for voltages greater than ±120 μV and then averaged
N1 and P2 analyses: data were baseline corrected from -100 ms to 0 ms, N1 and P2 peaks were identified at electrodes Fz, FCz, and Cz. To account for the motion-related effects of the “Generate Tone” condition in the statistical analyses, we removed the “Button Alone” condition from the “Generate Tone” condition.
Readiness potential Analysis: data was baseline-corrected from -2,000 ms to -1,800 ms, and then divided into ten 200 ms segments from -2,000 ms to 0 ms to derive the average amplitude values.
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DFG SPP2122 Interlaboratory Study Dataset
No full textAn interlaboratory study (ILS) has been designed within the DFG Scientific Priority Program 2122 “Materials for Additive Manufacturing” (SPP 2122) for testing nanoparticle-modified and virgin AlSi10Mg and PA12 powder feedstocks along the entire process chain of powder bed fusion using a laser beam. The dataset contains measured powder, process, microstructure, and structural properties of both virgin and nano-modified metals and polymers generated by central laboratories and PBF-LB machines following the standard operational procedures (DOI: 10.17185/duepublico/82630)
Methods
A comprehensive interlaboratory study (ILS) conducted across 32 international research institutions, investigating six feedstock types (virgin and nanoparticle-modified metals and polymers) along the entire PBF-LB process chain. For this purpose, a total of 69 different powder features were evaluated for each of the six powder material variants, as well as 15 process characteristics per print job and 78 part features, which were executed centrally (characterization) and decentralized (processing) strictly following SOPs (DOI: 10.17185/duepublico/82630) including Research Data Management regulations. From these features, more than 1,200,000 data points were extracted for research data processing.</p