Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf
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42316 Publications
Wechselwirkung eines tongesteinsrelevanten Mikroorganismus mit Uran und Europium
Abstract
Tongesteine stellen mögliche Wirtsgesteine für die Endlagerung des hochradioaktiven Abfalls in einem geologischen Tiefenlager dar. Bentonit soll dabei als Verfüllmaterial nicht nur für ein Endlager in Tonformationen, sondern auch in kristallinem Ge-stein dienen. Für ein umfassendes Sicherheitskonzept müssen neben den geologischen, geochemischen und geophysikalischen Eigenschaften eines Endlagers auch der Einfluss natürlich vorkommender Mikroorganismen in dessen Umgebung betrachtet werden. Diese können im Falle eines Wassereinbruchs mit den freigesetzten Radionukliden wechselwirken und dadurch bspw. die chemische Speziation oder den Oxidationszustand verändern.
Neben weiteren sulfatreduzierenden Mikroorganismen spielen Bakterien der Gattung Desulfosporosinus eine wichtige Rolle in den mikrobiellen Gemeinschaften sowohl in Tongestein als auch in Bentonit. Desulfosporosinus hippei DSM 8344T ist ein naher Verwandter der aus Bentonit isolierten Bakterien und wurde im Rahmen dieser Arbeit ausgewählt, um dessen Wechselwirkungen mit Uran und Europium mit Hilfe verschiedener mikroskopischer und spektroskopischer Methoden näher zu untersuchen.
Zeitabhängige Untersuchungen in synthetischer Opalinustonporenlösung (100 µM Uran(VI), pH 5,5) zeigten eine fast vollständige Entfernung des Urans aus den Über-ständen innerhalb einer kurzen Zeitspanne. TEM Aufnahmen gekoppelt mit element-spezifischer EDX-Spektroskopie zeigten eine Assoziation von Uran vorrangig auf der Zelloberfläche. Darüber hinaus bildeten die Zellen Membranvesikel als mögliche Abwehrreaktion aus, um eine Verkrustung der Zellen zu verhindern.
Außerdem konnte die Reduktion von Uran(VI) mithilfe verschiedener spektroskopischer Methoden nachgewiesen werden. Zunächst wurden die aufgelösten Zellpellets mit Hilfe der UV/Vis-Spektroskopie untersucht. Dabei zeigte sich ein ansteigender An-teil an Uran(IV) mit der Zeit. Eine vollständige Reduktion konnte allerdings nicht beobachtet werden. Dies deutet darauf hin, dass es sich bei dem Wechselwirkungsmechanismus um einen gekoppelten Sorptions-Reduktionsmechanismus handelt. HERFD-XANES-Messungen bestätigten die Reduktion von Uran(VI) in den Zellpellets. Darüber hinaus konnte die Anwesenheit von Uran(V) während des Reduktionsprozesses beobachtet werden. Dabei handelte es sich um den erstmaligen Nachweis dieser Oxidationsstufe in einem Bioreduktionsexperiment von Uran(VI) mit sulfatreduzierenden Bakterien.
Bei den Untersuchungen mit Europium zeigten TEM Aufnahmen eine Biopräzipitation von Europium mit Phosphaten auf der Zelloberfläche und lumineszenzspektroskopische Untersuchungen konnten eine Anbindung von Europium an Carboxyl- oder Phosphatgruppen auf der Zelloberfläche nachweisen.
Zusammenfassend erweitert diese Arbeit unser Verständnis für die Komplexität von Redoxprozessen in der Umwelt und trägt zu einem Sicherheitskonzept für nukleare Endlager in Tongestein bei. Darüber hinaus liefert sie neue Erkenntnisse über die Mechanismen der Uran(VI)-Reduktion durch sulfatreduzierende Bakterien.
Keywords: Mikrobielle Uran(VI)-Reduktion; Sulfatreduzierende Bakterien; Opalinustonporenwasser
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Invited lecture (Conferences)
GDCh Fachgruppentagung Nuklearchemie, 05.-07.11.2024, Karlsruhe, Deutschland
Permalink: https://www.hzdr.de/publications/Publ-39882
CT image sequences of sandwich packings: B1-250 plus B1-500 at constant liquid rate of 50 m³/(m²h) and various gas rates
Sohr, J.; Barthel, F.; Sprewitz, U.; Schubert, M.
Producer: Barthel, Frank; Researcher: Sohr, Johanna; DataManager: Sprewitz, Uwe; Project Leader: Schubert, Markus; DataCurator: Bieberle, André
Abstract
This repository contains sequences of CT images of the two-phase flow in sandwich packings that are alternately arranged in a packing stack using B1-250 (specific geometric surface area is 250 m² /m³) for de-entrainment layer and B1-500 (specific geometric surface area is 500 m² /m³) for holdup layer. As measurement system the ultrafast electron beam X-ray computed tomography scanner was applied in dual plane scanning mode with a dual-imaging frequency of 1000 Hz. Operating parameters, the scanning plane as well as the tags "AB" for de-entrainment layer, "AN" for hold-up layer and "DRIVE" for an axial scan are encoded in the name of the data files.
Keywords: sandwich packing; two-phase flow; ultrafast electron beam X-ray computed tomography
Involved research facilities
- TOPFLOW Facility
- ROFEX
-
Reseach data in the HZDR data repository RODARE
Publication date: 2024-11-12 Restricted access
DOI: 10.14278/rodare.3213
Versions: 10.14278/rodare.3214
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39881
CT image sequences of sandwich packings: B1-250 plus B1-500 at constant liquid rate of 20 m³/(m²h) and various gas rates
Sohr, J.; Barthel, F.; Sprewitz, U.; Schubert, M.
Producer: Barthel, Frank; Researcher: Sohr, Johanna; DataManager: Sprewitz, Uwe; Project Leader: Schubert, Markus; DataCurator: Bieberle, André
Abstract
This repository contains sequences of CT images of the two-phase flow in sandwich packings that are alternately arranged in a packing stack using B1-250 (specific geometric surface area is 250 m² /m³) for de-entrainment layer and B1-500 (specific geometric surface area is 500 m² /m³) for holdup layer. As measurement system the ultrafast electron beam X-ray computed tomography scanner was applied in dual plane scanning mode with a dual-imaging frequency of 1000 Hz. Operating parameters, the scanning plane as well as the tags "AB" for de-entrainment layer, "AN" for hold-up layer and "DRIVE" for an axial scan are encoded in the name of the data files.
Keywords: sandwich packing; two-phase flow; ultrafast electron beam X-ray computed tomography
Involved research facilities
- TOPFLOW Facility
- ROFEX
-
Reseach data in the HZDR data repository RODARE
Publication date: 2024-11-12 Restricted access
DOI: 10.14278/rodare.3211
Versions: 10.14278/rodare.3212
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39880
CT image sequences of sandwich packings: B1-250 plus B1-500 at constant liquid rate of 10 m³/(m²h) and various gas rates
Sohr, J.; Barthel, F.; Sprewitz, U.; Schubert, M.
Producer: Barthel, Frank; Researcher: Sohr, Johanna; DataManager: Sprewitz, Uwe; Project Leader: Schubert, Markus; DataCurator: Bieberle, André
Abstract
This repository contains sequences of CT images of the two-phase flow in sandwich packings that are alternately arranged in a packing stack using B1-250 (specific geometric surface area is 250 m² /m³) for de-entrainment layer and B1-500 (specific geometric surface area is 500 m² /m³) for holdup layer. As measurement system the ultrafast electron beam X-ray computed tomography scanner was applied in dual plane scanning mode with a dual-imaging frequency of 1000 Hz. Operating parameters, the scanning plane as well as the tags "AB" for de-entrainment layer, "AN" for hold-up layer and "DRIVE" for an axial scan are encoded in the name of the data files.
Keywords: sandwich packing; two-phase flow; ultrafast electron beam X-ray computed tomography
Involved research facilities
- TOPFLOW Facility
- ROFEX
-
Reseach data in the HZDR data repository RODARE
Publication date: 2024-11-12 Restricted access
DOI: 10.14278/rodare.3215
Versions: 10.14278/rodare.3216
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39879
CT image sequences of sandwich packings: B1-250 plus B1-1000 at constant liquid rate of 50 m³/(m²h) and various gas rates
Sohr, J.; Barthel, F.; Sprewitz, U.; Schubert, M.
Producer: Barthel, Frank; Researcher: Sohr, Johanna; DataManager: Sprewitz, Uwe; Project Leader: Schubert, Markus; DataCurator: Bieberle, André
Abstract
This repository contains sequences of CT images of the two-phase flow in sandwich packings that are alternately arranged in a packing stack using B1-250 (specific geometric surface area is 250 m² /m³) for de-entrainment layer and B1-1000 (specific geometric surface area is 1000 m² /m³) for holdup layer. As measurement system the ultrafast electron beam X-ray computed tomography scanner was applied in dual plane scanning mode with a dual-imaging frequency of 1000 Hz. Operating parameters, the scanning plane as well as the tags "AB" for de-entrainment layer, "AN" for hold-up layer and "DRIVE" for an axial scan are encoded in the name of the data files.
Keywords: sandwich packing; two-phase flow; ultrafast electron beam X-ray computed tomography
Involved research facilities
- TOPFLOW Facility
- ROFEX
-
Reseach data in the HZDR data repository RODARE
Publication date: 2024-11-12 Restricted access
DOI: 10.14278/rodare.3221
Versions: 10.14278/rodare.3222
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39878
CT image sequences of sandwich packings: B1-250 plus B1-1000 at constant liquid rate of 20 m³/(m²h) and various gas rates
Sohr, J.; Barthel, F.; Sprewitz, U.; Schubert, M.
Producer: Barthel, Frank; Researcher: Sohr, Johanna; DataManager: Sprewitz, Uwe; Project Leader: Schubert, Markus; DataCurator: Bieberle, André
Abstract
This repository contains sequences of CT images of the two-phase flow in sandwich packings that are alternately arranged in a packing stack using B1-250 (specific geometric surface area is 250 m² /m³) for de-entrainment layer and B1-1000 (specific geometric surface area is 1000 m² /m³) for holdup layer. As measurement system the ultrafast electron beam X-ray computed tomography scanner was applied in dual plane scanning mode with a dual-imaging frequency of 1000 Hz. Operating parameters, the scanning plane as well as the tags "AB" for de-entrainment layer, "AN" for hold-up layer and "DRIVE" for an axial scan are encoded in the name of the data files.
Keywords: sandwich packing; two-phase flow; ultrafast electron beam X-ray computed tomography
Involved research facilities
- TOPFLOW Facility
- ROFEX
-
Reseach data in the HZDR data repository RODARE
Publication date: 2024-10-23 Restricted access
DOI: 10.14278/rodare.3223
Versions: 10.14278/rodare.3224
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39877
CT image sequences of sandwich packings: B1-250 plus B1-1000 at constant liquid rate of 10 m³/(m²h) and various gas rates
Sohr, J.; Barthel, F.; Sprewitz, U.; Schubert, M.
Producer: Barthel, Frank; Researcher: Sohr, Johanna; DataManager: Sprewitz, Uwe; Project Leader: Schubert, Markus; DataCurator: Bieberle, André
Abstract
This repository contains sequences of CT images of the two-phase flow in sandwich packings that are alternately arranged in a packing stack using B1-250 (specific geometric surface area is 250 m² /m³) for de-entrainment layer and B1-1000 (specific geometric surface area is 1000 m² /m³) for holdup layer. As measurement system the ultrafast electron beam X-ray computed tomography scanner was applied in dual plane scanning mode with a dual-imaging frequency of 1000 Hz. Operating parameters, the scanning plane as well as the tags "AB" for de-entrainment layer, "AN" for hold-up layer and "DRIVE" for an axial scan are encoded in the name of the data files.
Keywords: sandwich packing; two-phase flow; ultrafast electron beam X-ray computed tomography
Involved research facilities
- TOPFLOW Facility
- ROFEX
-
Reseach data in the HZDR data repository RODARE
Publication date: 2024-11-12 Restricted access
DOI: 10.14278/rodare.3225
Versions: 10.14278/rodare.3226
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39876
MineNetCD: A Benchmark for Global Mining Change Detection on Remote Sensing Imagery
Yu, W.; Zhang, X.; Gloaguen, R.; Xiang Zhu, X.; Ghamisi, P.
Abstract
Monitoring land changes triggered by mining activities is crucial for industrial control, environmental management and regulatory compliance, yet it poses significant challenges due to the vast and often remote locations of mining sites. Remote sensing technologies have increasingly become indispensable to detect and analyze these changes over time. We thus introduce MineNetCD, a comprehensive benchmark designed for global mining change detection using remote sensing imagery. The benchmark comprises three key contributions. First, we establish a global mining change detection dataset featuring more than 70k paired patches of bitemporal high-resolution remote sensing images and pixel-level annotations from 100 mining sites worldwide. Second, we develop a novel baseline model based on a change-aware Fast Fourier Transform (ChangeFFT) module, which enhances various backbones by leveraging essential spectrum components within features in the frequency domain and capturing the channel-wise correlation of bitemporal feature differences to learn change-aware representations. Third, we construct a unified change detection (UCD) framework that currently integrates 20 change detection methods. This framework is designed for streamlined and efficient processing, utilizing the cloud platform hosted by HuggingFace. Extensive experiments have been conducted to demonstrate the superiority of the proposed baseline model compared with 19 state-of-the-art change detection approaches. Empirical studies on modularized backbones comprehensively confirm the efficacy of different representation learners on change detection. This benchmark represents significant advancements in the field of remote sensing and change detection, providing a robust resource for future research and applications in global mining monitoring.
Keywords: Mining change detection; remote sensing; benchmark; frequency domain learning; unified framework
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IEEE Transactions on Geoscience and Remote Sensing (2024)
DOI: 10.1109/TGRS.2024.3491715
Downloads
- Secondary publication expected from 05.11.2025
Permalink: https://www.hzdr.de/publications/Publ-39865
Data for bubble column reactor at offshore floating conditions
Abstract
This set contains experimental data obtained for the investigation of hydrodynamics of a bubble column under offshore floating conditions. The motions roll, pitch, roll and pitch as well as the static bubble column have been investigated. The frequency of the motion has been varried while the flow rate of the gas was set constant to 3 l/min. Experiments were performed in a bubble column with 100 mm inner diameter and hydrodynamics were investigated by meas of wire-mesh sensor measurements. Experiments were perfomed at ambient temperature and pressure conditions.
Keywords: bubble column; offshore conditions; moving column
Involved research facilities
- TOPFLOW Facility
Related publications
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Mass transfer performance and hydrodynamics of a bubble column reactor at …
ROBIS: 37266 has used this (Id 39860) publication of HZDR-primary research data
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Reseach data in the HZDR data repository RODARE
Publication date: 2024-10-30 Restricted access
DOI: 10.14278/rodare.3235
Versions: 10.14278/rodare.3236
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39860
Formation of multinucleated osteoclasts depends on an oxidized species of cell surface-associated La protein
Leikina, E.; Whitlock, J. M.; Melikov, K.; Zang, W.; Bachmann, M.; Chernomordik, L.
Abstract
The bone-resorbing activity of osteoclasts plays a critical role in the life-long remodeling of our bones that is perturbed in many bone loss diseases. Multinucleated osteoclasts are
formed by the fusion of precursor cells, and larger cells – generated by an increased number of cell fusion events – have higher resorptive activity. We find that osteoclast fusion and bone resorption are promoted by reactive oxygen species (ROS) signaling and by an unconventional low molecular weight species of La protein, located at the osteoclast surface. Here, we develop the hypothesis that La’s unique regulatory role in osteoclast multinucleation and function is controlled by an ROS switch in La trafficking. Using antibodies that recognize reduced or oxidized species of La, we find that differentiating osteoclasts enrich an oxidized species of La at the cell surface, which is distinct from the reduced La species conventionally localized within cell nuclei. ROS signaling triggers the shift from reduced to oxidized La species, its dephosphorylation and delivery to the surface of osteoclasts, where La promotes multinucleation and resorptive activity. Moreover, intracellular ROS signaling in differentiating osteoclasts oxidizes critical cysteine residues in the C-terminal half of La,
producing this unconventional La species that promotes osteoclast fusion. Our findings suggest that
redox signaling induces changes in the location and function of La and may represent a promising
target for novel skeletal therapies.
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eLife 13(2024)RP98665
DOI: 10.7554/eLife.98665
Permalink: https://www.hzdr.de/publications/Publ-39849
Data publication: Magnetic imaging of thermally switchable antiferromagnetic/ferromagnetic modulated thin films
Griggs, W.; Peasey, A.; Schedin, F.; Anwar, M. S.; Eggert, B.; Mawass, M.-A.; Kronast, F.; Wende, H.; Bali, R.; Thomson, T.
Abstract
Compiled raw data for the following measurements: MFM, VSM, XPEEM, XRD & XRR as well as simulation data.
Keywords: Magnetic thin films; Magnetic patterning; Implantation/irradiation; Magnetic domains; Magnetic phase
Involved research facilities
- Ion Beam Center DOI: 10.17815/jlsrf-3-159
Related publications
- DOI: 10.17815/jlsrf-3-159 is cited by this (Id 39847) publication
- DOI: 10.1016/j.actamat.2024.120515 references this (Id 39847) publication
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Magnetic imaging of thermally switchable antiferromagnetic/ferromagnetic …
ROBIS: 39783 has used this (Id 39847) publication of HZDR-primary research data
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Reseach data in the HZDR data repository RODARE
Publication date: 2024-11-07 Open access
DOI: 10.14278/rodare.3246
Versions: 10.14278/rodare.3247
License: CC-BY-4.0
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39847
Photocathode study in SRF Gun-II at HZDR
Xiang, R.; Arnold, A.; Gatzmaga, S.; Hallilingaiah, G.; Hoffmann, A.; Murcek, P.; Niemczyk, R.; Ryzhov, A.; Teichert, J.
Abstract
HZDR’s SRF Gun-II is an excellent demonstration of SRF technology application in the field of electron sources operating in continuous wave mode. As well known, quality of the photocathode is crucial for operational stability and reliability of an SRF gun. In this contribution, various studies on Cs2Te cathodes, including cleaning, preparation, transport/insertion, RF and beam operation will be summarised. We will look back at the achievements and open issues, and discuss possible improvements and further development.
Keywords: SRF gun; Photocathode; continuous wave mode
Involved research facilities
- Radiation Source ELBE DOI: 10.17815/jlsrf-2-58
- SRF Gun
Related publications
- DOI: 10.17815/jlsrf-2-58 is cited by this (Id 39842) publication
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Contribution to proceedings
32nd Linear Accelerator Conference (LINAC2024), 25.-30.08.2024, Chicago, USA
DOI: 10.18429/JACoW-LINAC2024-TUPB034
Permalink: https://www.hzdr.de/publications/Publ-39842
Prototypical Unknown-Aware Multiview Consistency Learning for Open-Set Cross-Domain Remote Sensing Image Classification
Zhang, X.; Wu, W.; Zhang, M.; Yu, W.; Ghamisi, P.
Abstract
Abstract—Developing a cross-domain classification model for
remote sensing images has drawn significant attention in the
literature. By leveraging the open-set Unsupervised Domain
Adaptation (UDA) technique, the generalization performance of
deep learning models has been improved with the capability to
recognize unknown categories. However, it remains challenging
to explore distribution patterns in the target domain using
uncertain category-wise supervision from unlabeled datasets
while reducing negative transfer caused by unknown samples. To
develop a robust open-set UDA framework, this paper presents
Prototypical Unknown-aware Multiview Consistency Learning
(PUMCL) designed for remote sensing scene classification across
heterogeneous domains. Specifically, it employs a consistency
learning scheme with multiview and multilevel perturbations
to improve feature learning from unlabeled target samples. An
entropy separation strategy is utilized to facilitate open-set detection
and recognition during adaptation, enabling unknown-aware
feature alignment. Furthermore, the introduction of prototypical
constraints optimizes pseudo-label generation through online
denoising and promotes a compact category-wise feature subspace
for improved class separation across domains. Experiments
conducted on six cross-domain scenarios using AID, NWPU, and
UCMD datasets demonstrate the method’s superior performance
compared to nine state-of-the-art approaches, achieving a gain
of 4.5% to 21.2% in mIoU. More importantly, it shows promising
class separability with clear boundaries between different classes
and compact clustering of unknown samples in the feature space.
The source code will be available at https://github.com/zxk688.
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IEEE Transactions on Geoscience and Remote Sensing 62(2024), 5643616
DOI: 10.1109/TGRS.2024.3476151
Downloads
- Secondary publication expected from 18.10.2025
Permalink: https://www.hzdr.de/publications/Publ-39840
RADEKOR: Speciation and Transfer of Radionuclides (RN) in the Human Organism Especially Taking into Account Decorporation Agents (DA) – a Joint Project, Part II
Heller, A.; Senwitz, C.; Acker, M.; Taut, S.; Stumpf, T.; Barkleit, A.
Abstract
When radionuclides (RN) enter the food chain and are ingested by humans, they pose a potential health risk due to their radio- and chemotoxicity. To minimize the health risk, decorporation agents (DA), which are usually strong complexants, are used after the accidental incorporation of RN to increase their excretion. In order to accurately assess the health risk after oral ingestion and to apply effective decontamination methods, it is essential to understand the processes of (bio)chemistry and speciation of RN at the molecular and cellular level. Within the joint research project RADEKOR: “Speciation and transfer of radionuclides in the human organism especially taking into account decorporation agents”, molecular speciation studies of RN in artificial biofluids of the digestive system of humans and cytotoxicity studies with respective human and rat renal cell lines in vitro both in the absence and presence of DA were performed.
As DA we investigated i) aminopolycarboxylate diethylenetriaminepentaacetic acid DTPA as the only approved and commercially used DA and ii) some promising new chelators like the hydroxypyridinone 3,4,3-(LI-1,2-HOPO) (HOPO) and 1-hydroxy-ethylidene-1,1-diphosphonic acid (HEDP), which was formerly used as a pharmaceutical. First, the complex formation of the non-radioactive An(III) analogue Eu(III) with HEDP in aqueous solution and cell culture medium was studied. Second, Eu(III) and Am(III) cytotoxicity onto kidney cells was investigated in absence and presence of DTPA and HOPO. Finally, the molecular speciation of Eu(III) and Am/Cm(III) with and w/o DTPA and HOPO was studied in both cell culture medium and exposed renal cells. The results of this work contribute to a better understanding of the effect of DA after RN incorporation at the molecular level and support making them more effective in the future.
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Poster
Jahrestagung der Fachgruppe Nuklearchemie 2024, 05.-07.11.2024, Karlsruhe, Deutschland
Permalink: https://www.hzdr.de/publications/Publ-39835
RADEKOR: Speciation and Transfer of Radionuclides (RN) in the Human Organism Especially Taking into Account Decorporation Agents (DA) – a Joint Project, Part I
Barkleit, A.; Friedrich, S.; Butscher, D.; Kretzschmar, J.; Stumpf, T.; Heller, A.
Abstract
When radionuclides (RN) enter the food chain and are ingested by humans, they can present significant health risks due to their radiotoxic and chemotoxic properties. To mitigate these risks, decorporation agents (DA), which are typically strong chelators, are employed after accidental RN exposure to facilitate their removal from the body. A thorough understanding of the (bio)chemical behavior and speciation of RN at both the molecular and cellular levels is essential for assessing health impacts and applying effective decontamination techniques. In the joint BMBF project RADEKOR, studies were conducted to investigate the molecular speciation of RN in artificial digestive biofluids, alongside with in vitro cytotoxicity assessments using human and rat kidney cell lines, with and without DA.
As DA we investigated i) aminopolycarboxylate diethylenetriaminepentaacetic acid (DTPA) as the only approved and commercially used DA, ii) alternative aminocarboxylates like ethylenediaminetetraacetic acid (EDTA) or ethyleneglycoltetraacetic acid (EGTA), and iii) some promising new chelators like the hydroxypyridinone 3,4,3-(LI-1,2-HOPO) (HOPO) and 1-hydroxyethylidene-1,1-diphosphonic acid (HEDP), which was formerly used as a pharmaceutical. The complex formation of Eu(III) as a non-radioactive analogue for An(III) with EGTA was studied along with its molecular speciation in simulated body fluids in presence and absence of DTPA, EGTA, and HOPO. Furthermore, the molecular speciation of U(VI) in simulated body fluids and cell culture medium as well as its cytotoxicity onto kidney cells was investigated in absence and presence of DTPA, HEDP, and HOPO. The results of this work contribute to a better understanding of the effect of DA after RN incorporation at the molecular level and support making them more effective in the future.
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Poster
Jahrestagung der Fachgruppe Nuklearchemie 2024, 05.-07.11.2024, Karlsruhe, Deutschland
Permalink: https://www.hzdr.de/publications/Publ-39834
Unidirectional ray polaritons in twisted asymmetric stacks
Álvarez-Cuervo, J.; Obst, M.; Dixit, S.; Carini, G.; Tresguerres-Mata, A. I. F.; Lanza, C.; Terán-García, E.; Álvarez-Pérez, G.; Álvarez-Tomillo, L. F.; Diaz-Granados, K.; Kowalski, R.; Senerath, A. S.; Mueller, N. S.; Herrer, L.; de Teresa, J. M.; Wasserroth, S.; Klopf, J. M.; Beechem, T.; Wolf, M.; Eng, L. M.; Folland, T. G.; Tarazaga Martín-Luengo, A.; Martín-Sánchez, J.; Kehr, S. C.; Nikitin, A. Y.; Caldwell, J. D.; Alonso-González, P.; Paarmann, A.
Abstract
The vast repository of van der Waals (vdW) materials supporting polaritons offers numerous possibilities to tailor electromagnetic waves at the nanoscale. The development of twistoptics—the modulation of the optical properties by twisting stacks of vdW materials—enables directional propagation of phonon polaritons (PhPs) along a single spatial direction, known as canalization. Here we demonstrate a complementary type of directional propagation of polaritons by reporting the visualization of unidirectional ray polaritons (URPs). They arise naturally in twisted hyperbolic stacks with very different thicknesses of their constituents, demonstrated for homostructures of -MoO3 and heterostructures of -MoO3 and -Ga2O3. Importantly, their ray-like propagation, characterized by large momenta and constant phase, is tunable by both the twist angle and the illumination frequency. Apart from their fundamental importance, our findings introduce twisted asymmetric stacks as efficient platforms for nanoscale directional polariton propagation, opening the door for applications in nanoimaging, (bio)-sensing, or polaritonic thermal management.
Keywords: s-SNOM; FEL; THz; MIR; nanoscopy; phonon polaritons; 2D materials; van der Waals (vdW) materials
Involved research facilities
- Radiation Source ELBE DOI: 10.17815/jlsrf-2-58
- F-ELBE
Related publications
- DOI: 10.17815/jlsrf-2-58 is cited by this (Id 39833) publication
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Nature Communications 15(2024), 9042
DOI: 10.1038/s41467-024-52750-3
Permalink: https://www.hzdr.de/publications/Publ-39833
Data publication: Boosting electrode performance and bubble management via Direct Laser Interference Patterning
Rox, H.; Ränke, F.; Mädler, J.; Marzec, M. M.; Sokolowski, K.; Baumann, R.; Hamedimastanabad, H.; Yang, X.; Mutschke, G.; Urbas, L.; Lasagni, A. F.; Eckert, K.
Abstract
Direct Laser Intereference Patterning is a promising approach to structure electrodes for alkaline water electrolysis to improve the electrode performance. By increasing the electrochemical active surface area and apply a superhydrophilic surface structure, the overpotential could be decreased significantly. The present data set compares three different spatial period and aspect ratios, defined as the ratio between structure depth and period, at applied current densities of j = 10, 31.62 and 100 mA/cm² in terms of electrode potential, detached bubble size and number of nucleation sites. As electrolyte 1 M KOH was used. All experiments were carried out under ambient conditions (T = 293 K,p = 1 bar).
A.) Description of Data.zip:
An overview of all performed experiments is given in the file Summary.csv. The data is analyzed as described in the corresponding journal publication Boosting electrode performance and bubble management via Direct Laser Interference Patterning. Each data set is stored in a .hdf5-file, with the relevant metadata incorporated into the attributes assigned to the groups/datasets within the .hdf5-file. The data files are structured in groups as follows:
- Electrochemical Measurement Data
- Galvanostatic Measurement Data
- CV double-layer capacitance
- LSV onset potential
- Results
- Detected Bubbles Sideview
- Detected Bubbles Topview
- Sideview Raw Images (only for SH2_LS_DoE_01.hdf5)
- Topview Raw Images (only for SH2_LS_DoE_01.hdf5)
With the exception of a single comprehensive data set comprising unprocessed images (SH2_LS_DoE_01.hdf5), the remaining raw images from all performed measurements can be made available upon request.
B.) Description of Videos.zip:
Example videos for non-structured and laser-structured electrodes at a current density of j = 100 mA/cm² are given for both, sideview and topview. The provided characteristic videos are named after following scheme:
- Perspective_Electrode_CurrentDensity
- E.g.: Sideview_#1_NSE_100mAcm-2
Keywords: Alkaline water electrolysis; Bubble dynamics; Direct laser interference patterning; Oxygen evolution reaction
Involved research facilities
- Data Center
-
Reseach data in the HZDR data repository RODARE
Publication date: 2024-10-29 Open access
DOI: 10.14278/rodare.3063
Versions: 10.14278/rodare.3064
License: CC-BY-4.0
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Permalink: https://www.hzdr.de/publications/Publ-39830
Nuclear magnetic resonance spectroscopy in pulsed magnetic fields
Kühne, H.; Ihara, Y.
Abstract
This article provides an introduction to nuclear magnetic resonance spectroscopy in pulsed magnetic fields (PFNMR), focussing on its capabilities, applications, and future developments in research involving high magnetic fields. It highlights the significance of PFNMR in enhancing the understanding of solid-state materials, with particular emphasis on those exhibiting complex interactions and strong electronic correlations. Several technical aspects are discussed, including the challenges associated with high-frequency NMR experiments. The power of PFNMR is showcased through several examples, including studies on the topical materials LiCuVO4, SrCu2(BO3)2, and CeIn3, offering insights into their magnetic and electronic properties at high magnetic fields. The article also discusses possible future directions for the technique, including improvements in PFNMR instrumentation and the exploration of materials under extreme conditions. This exposition underscores the role of PFNMR in advancing the frontiers of materials-science research.
Involved research facilities
- High Magnetic Field Laboratory (HLD)
-
Contemporary Physics 65(2024), 40-61
DOI: 10.1080/00107514.2024.2393009
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- Secondary publication expected from 05.09.2025
Permalink: https://www.hzdr.de/publications/Publ-39827
Data publication: Curvature-induced parity loss and hybridization of magnons: Exploring the connection of flat and tubular magnetic shells
Brevis, F.; Landeros, P.; Lindner, J.; Kakay, A.; Körber, L.
Abstract
This archive contains the raw data as well as the Tetrax (www.tetrax.software) Jupyter notebooks to produce the data that has been analyzed and used for the manuscript: Curvature-induced parity loss and hybridization of magnons: Exploring the connection of flat and tubular magnetic shells, Physical Review B 110, 134428 (2024), published on 17 October, 2024.
Keywords: curvature-induced; spin waves; mignons; hybridization; parity
Related publications
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Curvature-induced parity loss and hybridization of magnons: Exploring the …
ROBIS: 39818 has used this (Id 39826) publication of HZDR-primary research data
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Software in the HZDR data repository RODARE
Publication date: 2024-10-17 Open access
DOI: 10.14278/rodare.3232
Versions: 10.14278/rodare.3233
License: CC-BY-4.0
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Permalink: https://www.hzdr.de/publications/Publ-39826
Unusual metallic state in superconducting A15-type La4H23
Guo, J.; Semenok, D.; Shutov, G.; Zhou, D.; Chen, S.; Wang, Y.; Zhang, K.; Wu, W.; Luther, S.; Helm, T.; Huang, X.; Cui, T.
Abstract
Hydride superconductors continue to fascinate the communities of condensed matter physics and material scientists because they host the promising near room-temperature superconductivity. Current research has concentrated on the new hydride superconductors with the enhancement of the superconducting transition temperature (Tc). The multiple extreme conditions (high pressure/temperature and magnetic field) will introduce new insights into hydride superconductors. The study of transport properties under very high magnetic fields facilitates the understanding of superconductivity in conventional hydride superconductors. In the present work, we report experimental evidence of an unusual metal state in a newly synthesized cubic A15-type La4H23 that exhibits superconductivity with a Tc reaching 105 K at 118 GPa. A large negative magnetoresistance is observed in strong pulsed magnetic fields in the non-superconducting state of this compound below 40 K. Moreover, we construct the full magnetic phase diagram of La4H23 up to 68 T at high pressure. The present work reveals anomalous electronic structural properties of A15-La4H23 under high magnetic fields, and therefore has great importance with regard to advancing the understanding of quantum transport behaviors in hydride superconductors.
Involved research facilities
- High Magnetic Field Laboratory (HLD)
-
National Science Review 11(2024), nwae149
DOI: 10.1093/nsr/nwae149
Permalink: https://www.hzdr.de/publications/Publ-39825
Possible realization of a randomness-driven quantum disordered state in the S = 1/2 antiferromagnet Sr3CuTa2O9
Sana, B.; Barik, M.; Lee, S.; Jena, U.; Baenitz, M.; Sichelschmidt, J.; Luther, S.; Kühne, H.; Sethupathi, K.; Ramachandra Rao, M. S.; Choi, K. Y.; Khuntia, P.
Abstract
Collective behavior of spins, frustration-induced strong quantum fluctuations, and subtle interplay between competing degrees of freedom in quantum materials can lead to correlated quantum states with exotic excitations that are essential ingredients for establishing paradigmatic models and have immense potential for quantum technologies. Disorder is ubiquitous in real materials, and the detailed insights into the role of disorder on the intriguing ground state borne out of quenched randomness provide a route towards the design and discovery of functional quantum materials. Herein we report magnetization, specific heat, electron spin resonance, and muon spin resonance studies on a 3d-electron-based antiferromagnet Sr3CuTa2O9. The negative value of Curie-Weiss temperature, obtained from the Curie-Weiss fit of high-temperature magnetic susceptibility data indicates the presence of antiferromagnetic interaction between Cu2+ moments. Specific heat data show the absence of long-range magnetic ordering down to 64 mK despite a reasonably strong exchange interaction between Cu2+ (S = 1/2) spins as reflected from a Curie-Weiss temperature of −27 ± 1 K. The power-law behavior and the data collapse of specific heat and magnetization data evince the emergence of a random-singlet state in Sr3CuTa2O9. The power-law-like spin autocorrelation function and the data collapse of muon polarization asymmetry with longitudinal field dependence of t/(μ0H)γ further support credence to the presence of a randomness-induced quantum disordered state. Our results suggest that randomness induced by disorder is an alternate route to realize quantum spin disordered state in this antiferromagnet.
Involved research facilities
- High Magnetic Field Laboratory (HLD)
-
Physical Review B 110(2024), 134412
DOI: 10.1103/PhysRevB.110.134412
arXiv: https://arxiv.org/abs/2304.13116
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Permalink: https://www.hzdr.de/publications/Publ-39824
Quasistatic magnetism in the breathing pyrochlore antiferromagnets LiGa1−xInxCr4O8 (x = 0.2, 0.5)
Lee, W.; Yoon, S.; Choi, Y.-S.; Do, S.-H.; Ponomaryov, O.; Zvyagin, S.; Gorbunov, D.; Wosnitza, J.; Koda, A.; Chen, W.-T.; Lee, S.
Abstract
We report magnetic susceptibility, high-field magnetization, muon spin relaxation, and electron spin resonance measurements of the breathing pyrochlore antiferromagnets LiGa1−xInxCr4O8 (x = 0.2, 0.5). Unlike the previously proposed spin-glass-like phase for 0.1 < x < 0.75, we find no signature for spin glassiness and phase segregation in both the x = 0.2 and 0.5 compounds. Instead, we identify a two-step magnetic transition with a partial spin freezing at T∗ = 12 K (x = 0.2) and 9 K (x = 0.5) followed by quasistatic order at Tm = 6 K (x = 0.2) and 3 K for (x = 0.5). In addition, for Tm < T < T∗, we observe evidence of a competition between fast and slow spin dynamics, suggesting a thermal and temporal distribution of spin correlations. Our findings underscore the possibility of realizing novel magnetic phases by tuning bond alternation and introducing bond disorder through chemical substitution.
Involved research facilities
- High Magnetic Field Laboratory (HLD)
-
Physical Review B 110(2024), 144435
DOI: 10.1103/PhysRevB.110.144435
Permalink: https://www.hzdr.de/publications/Publ-39823
Giant magnetocaloric effect of Ni-Co-Mn-Ti all-d Heusler alloys in high magnetic fields
Beckmann, B.; Taubel, A.; Gottschall, T.; Pfeuffer, L.; Koch, D.; Staab, F.; Bruder, E.; Scheibel, F.; Skokov, K. P.; Gutfleisch, O.
Abstract
Ni-Co-Mn-Ti all-d Heusler alloys are attracting considerable attention for solid-state caloric cooling applications due to their promising combination of excellent caloric and mechanical properties. Here, we report on the maximum attainable magnetocaloric effect in Ni37Co13Mn34.5Ti15.5, which shows a first-order magnetostructural martensitic transformation around room temperature. Heat capacity measurements reveal a giant transition entropy change of 43.5 J(kgK)−1 and are utilized to estimate the magnetocaloric effect as well as the magnetic fields required to saturate it in isothermal and adiabatic conditions. Confirming the results based on this approach, we achieve maximum isothermal entropy changes and directly measured adiabatic temperature changes of 37.8 J(kgK)−1 and −20.2 K, respectively. Thus, the herein reported maximum attainable magnetocaloric effect outperforms classical Ni-Mn-based Heusler alloys, such as Ni(-Co)-Mn-In. Especially the saturated adiabatic temperature change surpasses all previously published values of magnetic field-induced first-order phase transitions measured around room temperature in pulsed magnetic fields in recent years. Thereby, we demonstrate that Ni(-Co)-Mn-Ti Heusler alloys are particularly suitable for the application of sufficiently large external stimuli to fully induce the phase transition and exploit their intrinsically large caloric effect.
Involved research facilities
- High Magnetic Field Laboratory (HLD)
-
Acta Materialia 282(2024), 120460
DOI: 10.1016/j.actamat.2024.120460
Permalink: https://www.hzdr.de/publications/Publ-39822
Absence of Fermi surface reconstruction in pressure-driven overdoped YBCO
Tozer, S. W.; Coniglio, W. A.; Förster, T.; Bonn, D. A.; Hardy, W. N.; Liang, R.; Kampert, W. A. G.; Grockowiak, A. D.
Abstract
The evolution of the critical superconducting temperature and field, quantum oscillation frequencies, and effective mass m∗ in underdoped YBa2Cu3O7−δ (YBCO) crystals (p = 0.11, with p the hole concentration per Cu atom) points to a partial suppression of the charge orders with increasing pressure up to 7 GPa, mimicking doping. Application of pressures up to 25 GPa pushes the sample to the overdoped side of the superconducting dome. In contrast to other cuprates, or to doping studies on YBCO, the frequencies of the quantum oscillations measured in that pressure range do not support the picture of a Fermi-surface reconstruction in the overdoped regime, but possibly point to the existence of a new charge order.
Involved research facilities
- High Magnetic Field Laboratory (HLD)
-
Physical Review B 110(2024), 144508
DOI: 10.1103/PhysRevB.110.144508
arXiv: https://arxiv.org/abs/2312.01439
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Permalink: https://www.hzdr.de/publications/Publ-39821
RandomCells: Julia package for the generation of random convex polytopes
Abstract
RandomCells is a Julia package that provides implementations of some standard models for random convex polytopes that arise from random tessellations of the plane or space and are therefore also intended to serve in part as simple models for particles in random breakage for subsequent investigations. The package also implements some standard statistics such as volume, surface area and mean width.
Keywords: random polytopes; random particles; random breakage; tessellations; Julia
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Software in the HZDR data repository RODARE
Publication date: 2024-10-28 Open access
DOI: 10.14278/rodare.3230
Versions: 10.14278/rodare.3231
License: MIT
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39819
Curvature-induced parity loss and hybridization of magnons: Exploring the connection of flat and tubular magnetic shells
Brevis, F.; Landeros, P.; Lindner, J.; Kakay, A.; Körber, L.
Abstract
This paper delves into the connection between flat and curvilinear magnetization dynamics. For this, we numerically study the evolution of the magnon spectrum of rectangular waveguides upon rolling its cross section up to a full tube. Magnon spectra are calculated over a wide range of magnetization states using a finite-element dynamic-matrix method, which allows us to trace the evolution of the magnon frequencies and several critical magnetic fields with increasing curvature. By analyzing the parity of the higher-order magnon modes, we find a curvature-induced mode heterosymmetry that originates from a chiral contribution to the exchange interaction and is related to the Berry phase of magnons in closed loops. Importantly, this curvature-induced parity loss has profound consequences for the linear coupling between different propagating magnons, allowing for hybridization between initially orthogonal modes. In this context, we demonstrate the integral role of edge modes in forming the magnon spectrum in full tubes. Our findings provide theoretical insights into curvilinear magnetization dynamics and are relevant for interpreting and designing experiments in the field.
Keywords: Curvature-induced; parity; hybridization; spin waves
Related publications
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Data publication: Curvature-induced parity loss and hybridization of magnons …
ROBIS: 39826 HZDR-primary research data are used by this (Id 39818) publication -
Data publication: Curvature-induced parity loss and hybridization of magnons …
RODARE: 3233 HZDR-primary research data are used by this (Id 39818) publication
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Physical Review B 110(2024), 134428
DOI: 10.1103/PhysRevB.110.134428
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- Secondary publication expected from 17.10.2025
Permalink: https://www.hzdr.de/publications/Publ-39818
Fabrication of palladium-enriched metallic structures by direct focused He+ and Ne+ beam nanowriting from organometallic thin films: a com- parison with Ga+ and e− beams
Herrer, L.; Salvador-Porroche, A.; Hlawacek, G.; Cea, P.; María De Teresa, J.
Abstract
A direct nanowriting procedure using helium- and neon-focused ion beams and spin-coated organo-
metallic thin films is introduced and applied to the fabrication of Pd-enriched metallic structures in a
single lithography step. This process presents significant advantages over multi-step resist-based lithogra-
phy and focused beam-induced deposition using gaseous precursors, such as its simplicity and speed,
respectively. The optimized process leads to Pd-rich structures with low electrical resistivity values of 141
and 152 μΩ cm under Ne+ or He+ fluences of 1000 and 5000 μC cm−2, respectively. These resistivity
values correlate well with compositional and microstructural studies, indicating a high Pd metallic content
in a dense structure with a few-nm grain size. The obtained results are compared to similar structures fab-
ricated by direct electron and gallium beam nanowriting, demonstrating the full potential of nanopat-
terned Pd-based organometallic thin films under the most common focused charged beams. The practi-
cal applications of combining spin-coated organometallic thin films with focused beam nanowriting in
micro- and nano-lithography modern procedures are also discussed in this contribution.
Involved research facilities
- Ion Beam Center DOI: 10.17815/jlsrf-3-159
Related publications
- DOI: 10.17815/jlsrf-3-159 is cited by this (Id 39806) publication
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Nanoscale (2024)
DOI: 10.1039/d4nr02680b
Permalink: https://www.hzdr.de/publications/Publ-39806
Focused electron beam induced deposition of magnetic tips for improved magnetic force microscopy
Escalante-Quiceno, A. T.; Fernández, V. V.; Martín, J. I.; Hierro-Rodriguez, A.; Hlawacek, G.; Jaafar, M.; Asenjo, A.; Magén, C.; de Teresa, J. M.
Abstract
The combination of focused electron beam induced deposition (FEBID) and magnetic force microscopy (MFM) has opened up new possibilities in nanoscale magnetic imaging. FEBID offers precise control over the dimensions and magnetic properties of the MFM probes, enabling the development of high-performance magnetic tips with enhanced capabilities compared to conventional ones. These improved tips offer superior resolution, sensitivity, and versatility in nanoscale magnetic surface characterization. Here, we compare the performance of a commercial MFM tip and a FEBID-grown Fe tip in a Ni80Fe20/NdCo5 film. The FEBID tip exhibited superior lateral resolution for topography imaging, likely due to its sharper and well-defined geometry, with a tip diameter of approximately 20 nm. MFM measurements further confirmed this advantage, revealing better-defined magnetic domains and higher magnetic contrast with the FEBID-functionalized probes compared to the commercial tip. This improvement can be attributed to the possibility to optimize the tip-sample magnetic interaction for the FEBID tip. By reducing the lift height of the second pass, we were able to bring the tip closer to the sample, enhancing the magnetic signal without introducing significant topographic artifacts. Overall, these findings highlight the potential of FEBID for creating high-resolution and high-sensitivity MFM tips.
Keywords: Magnetic anisotropy; Magnetic materials; Image processing; Electron beam-induced deposition; Alloys
Involved research facilities
- Ion Beam Center DOI: 10.17815/jlsrf-3-159
Related publications
- DOI: 10.17815/jlsrf-3-159 is cited by this (Id 39804) publication
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Low Temperature Physics 50(2024), 919-927
DOI: 10.1063/10.0028622
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Permalink: https://www.hzdr.de/publications/Publ-39804
FLAIM: A reduced volume ignition model for the compression and thermonuclear burn of spherical fuel capsules
Essamade Saufi, A.; Bellenbaum, H.; Read, M.; Niasse, N.; Barrett, S.; Hawker, N.; Joiner, N.; Chapman, D.
Abstract
We present the ‘‘First Light Advanced Ignition Model" (FLAIM), a reduced model for the implosion, adiabatic
compression, volume ignition and thermonuclear burn of a spherical DT fuel capsule utilising a high-Z
metal pusher. FLAIM is characterised by a highly modular structure, which makes it an appropriate tool
for optimisations, sensitivity analyses and parameter scans. One of the key features of the code is the 1D
description of the hydrodynamic operator, which has a minor impact on the computational efficiency, but
allows us to gain a major advantage in terms of physical accuracy. We demonstrate that a more accurate
treatment of the hydrodynamics plays a primary role in closing most of the gap between a simple model and
a general 1D rad-hydro code, and that only a residual part of the discrepancy is attributable to the heat losses.
We present a detailed quantitative comparison between FLAIM and 1D rad-hydro simulations, showing good
agreement over a large parameter space in terms of temporal profiles of key physical quantities, ignition maps
and typical burn metrics.
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High Energy Density Physics 53(2024), 101159
DOI: 10.1016/j.hedp.2024.101159
Permalink: https://www.hzdr.de/publications/Publ-39803
A 2D predictive geometallurgical model of a tailings storage facility
Tolosana Delgado, R.; Pereira, L.; Ghebreyesus, S. T.; Frenzel, M.; Hoang, D. H.; Rudolph, M.; van den Boogaart, K. G.; Gutzmer, J.
Abstract
Historical tailings storage facilities (TSFs) are being revisited everywhere in the World for their potential in commodities of recent interest, such as Indium, Lithium or REEs, as well as to mitigate their environmental risks. This interest has sparked the development of methods to quantify their value. In this contribution we present one such method for estimating both the grade and recoverability of target commodities, i.e. not just how much of the component is present in the tailings and where, but also how much is expected to be recovered with a specified minerals processing route. The method exploits (i) particulate data from automated mineralogy systems (such as e.g. mineral liberation analysis, MLA) covering the TSF of interest, plus (ii) MLA analyses of the results of beneficiation tests on a handful of samples. A machine learning method (lasso regularised multinomial logistic regression) is trained on this second data set (ii) for predicting the chances of any particle to be recovered into the concentrate product as a function of its properties as measured by the MLA. This allows to calculate the expected proportion of mass of each component (both commodities and waste components) reporting to each output stream, not only for each MLA sample of the training set (ii) but also of the samples (i) from the TSF. These can then be interpolated with a geostatistical analysis. We applied this framework to a TSF in the Ore Mountains, near Freiberg (Saxony, Germany). We applied an n-fold validation strategy, showing significant agreement between predictions and actually observed behaviour. This supports our claim that the proposed method has a strong predictive power.
Keywords: Tailings; Predictive Geometallurgy; Machine Learning; Geostatistics
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Lecture (Conference)
37th International Geological Congress 2024, 25.-31.08.2024, Busan, South Korea
Permalink: https://www.hzdr.de/publications/Publ-39802
A training image-free direct mulitpoint algorithm based on Artificial Neural Networks
Tolosana Delgado, R.; Khojasteh, E. R.; van den Boogaart, K. G.
Abstract
Multipoint simulation (MPS) algorithms exploit the dependence structure of the target variable at a series of k-nearest points around each simulation location. Most of the algorithms require the usage of a training image (TI) to either estimate and draw realisations from the conditional distribution of the target variable at an unsampled location, or else directly draw from the TI at the earliest occurrence of a sufficiently similar pattern as the conditioning one. The innovation from the TI (i.e. the ability to produce patterns not strictly found in it) happens because of a certain tolerance embedded into these algorithms. We present an MPS that can be trained on extensive conditioning data as well as on a TI. The method has three steps. In a first step, the training data is so to say "folded"" in a pre-specified series of ways to produce long lists of patterns containing (k+1)-tuples of nearest and near observations to each sample location: not just tuples of the target variable are created, but also information about the constellation of the corresponding (k+1) locations of these tuples is added to the patterns. In a second step, the folded dataset is fed into the training of an artificial neural network (ANN) to predict the target variable at the reference point conditional on the surrounding k-point pattern. Once the ANN is trained, in the third step we follow a random path through the simulation grid, each time finding the k-nearest data points and using the trained ANN to predict the conditional target value at each grid node. In this contribution, we discuss the details of the proposed algorith with an illustration example and discuss its properties and applicability.
Keywords: geostatistics; simulation; multipoint; Artificial neural networks
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Lecture (Conference)
37th International Geological Congress 2024, 25.-31.08.2024, Busan, South Korea
Permalink: https://www.hzdr.de/publications/Publ-39801
Principal Component Analysis for Distributions Observed by Samples in Bayes Spaces
Pavlú, I.; Machalová, J.; Tolosana Delgado, R.; Hron, K.; Bachmann, K.; van den Boogaart, K. G.
Abstract
Particle or grain size distributions often play an important role in understanding processes in geosciences. Functional data analysis allows applying multivariate methods like principal component analysis directly to such distributions. These are however often observed in the form of samples, and thus with a sampling error. This additional sampling error changes the properties of the multivariate variance and thus the number of relevant principal components and their direction. The result of the principal component analysis becomes an artefact of the sampling error and can negatively affect the following data analysis. This work presents a way of estimating this sampling error and how to confront it in the context of principal component analysis. The effect of the sampling error and the effectiveness of the correction is demonstrated with a series of simulations. It is shown how the interpretability and reproducibility of the principal components improve and become independent of the selection of the basis. The proposed method is then applied on a dataset of grain size distributions in a geometallurgical dataset from Thaba mine in the Bushveld complex.
Keywords: Principal component analysis; Errors in Observations; ZB-splines; Orthogonal ZB-Splines
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Mathematical Geosciences (2025)
Online First (2024) DOI: 10.1007/s11004-024-10142-9
Cited 1 times in Scopus
Permalink: https://www.hzdr.de/publications/Publ-39800
Development and Application of Scalable Density Functional Theory Machine Learning Models
Abstract
Electronic structure simulations allow researchers to compute fundamental properties of materials without the need for experimentation. As such, they routinely aid in propelling scientific advancements across materials science and chemical applications. Over the past decades, density functional theory (DFT) has emerged as the most popular technique for electronic structure simulations, due to its excellent balance between accuracy and computational cost. Yet, pressing societal and technological questions demand solutions for problems of ever-increasing complexity. Even the most efficient DFT implementations are no longer capable of providing answers in an adequate amount of time and with available computational resources. Thus, there is a growing interest in machine learning (ML) based approaches within the electronic structure community, aimed at providing models that replicate the predictive power of DFT at negligible cost. Within this work it will be shown that such ML-DFT approaches, up until now, do not succeed in fully encapsulating the level of electronic structure predictions DFT provides. Based on this assessment, a novel approach to ML-DFT models is presented within this thesis. An exhaustive framework for training ML-DFT models based on a local representation of the electronic structure is developed, including minute treatment of technical issues such as data generation techniques and hyperparameter optimization strategies. Models found via this framework recover the wide array of predictive capabilities of DFT simulations at drastically reduced cost, while retaining DFT levels of accuracy. It is further demonstrated how such models can be used across differently sized atomic systems, phase boundaries and temperature ranges, underlining the general usefulness of this approach.
Keywords: Density Functional Theory; Machine Learning; Surrogate Model
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Doctoral thesis
TU Dresden, 2024
Mentor: Prof. Dr. Thomas Cowan, Dr. Attila Cangi
199 Seiten
Permalink: https://www.hzdr.de/publications/Publ-39797
Ionization potential depression and charge state of warm dense hydrogen from ab initio path integral Monte Carlo simulations
Bellenbaum, H.; Schwalbe, S.; Gawne, T. D.; Vorberger, J.; Fletcher, L.; Böhme, M.; Moldabekov, Z.; Chapman, D.; Doeppner, T.; Bonitz, M.; Dornheim, T.
Abstract
Research into Warm Dense Matter (WDM) has become more important with recent advances in inertial confinement fusion and astrophysics. The interplay between quantum degeneracy and Coulomb interactions, and the transition of condensed and plasma phases occurring under these conditions, however, make WDM extremely difficult to describe theoretically. Several methods exist to describe matter at these conditions, with recent extensions to Path Integral Monte Carlo (PIMC) allowing the calculation of the Laplace transform of the dynamic structure factor, i.e. the imaginary time correlation function (ITCF), of warm dense hydrogen [1]. While PIMC is quasi-exact, it does not give access to other important physical quantities describing a plasma state, like the ionisation and ionisation potential depression (IPD). Moreover, both are difficult to measure experimentally. To remedy this, we instead compare the ITCF from PIMC simulations with synthetic X-Ray Thomson Scattering spectra [2], computed from a Chihara decomposition [3], to obtain a best estimate for the ionisation state. The IPD is then directly calculated using the Saha equation and compared against other commonly used models. We expect this work to be relevant for future inertial confinement energy developments, particularly in validating equation of state models, and for the refinement of astrophysical models.
[1] T. Dornheim et.al., arXiv preprint arXiv:2403.08570 (2024)
[2] T. Dornheim et.al., Phys. Plasmas 30, 042707 (2023)
[3] G. Gregori et.al., Phys. Rev. E 67, 026412 (2003)
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Lecture (Conference)
66th Annual Meeting of the APS Division of Plasma Physics, 07.-11.10.2024, Atlanta, USA
Permalink: https://www.hzdr.de/publications/Publ-39790
Evidence of free-bound transitions in warm dense matter and their impact on equation-of-state measurements
Böhme, M.; Fletcher, L.; Doeppner, T.; Kraus, D.; Baczewski, A.; Preston, T.; MacDonald, M.; Graziani, F.; Moldabekov, Z.; Vorberger, J.; Dornheim, T.
Abstract
Warm dense matter (WDM) is now routinely created and probed in laboratories around the world, providing unprecedented insights into conditions achieved in stellar atmospheres, planetary interiors, and inertial confinement fusion experiments. However, the interpretation of these experiments is often filtered through models with systematic errors that are difficult to quantify. Due to the simultaneous presence of quantum degeneracy and thermal excitation, processes in which free electrons are de-excited into thermally unoccupied bound states transferring momentum and energy to a scattered X-ray photon become viable. Here we show that such free-bound transitions are a particular feature of WDM and vanish in the limits of cold and hot temperatures. The inclusion of these processes into the analysis of recent X-ray Thomson Scattering experiments on WDM at the National Ignition Facility and the Linac Coherent Light Source significantly improves model fits, indicating that free-bound transitions have been observed without previously being identified. This interpretation is corroborated by agreement with a recently developed model-free thermometry technique and presents an important step for precisely characterizing and understanding the complex WDM state of matter.
*This work was partly funded by the Center for Advanced Systems Understanding (CASUS) which is financed by Germany's Federal Ministry of Education and Research (BMBF) and by the Saxon Ministry for Science, Culture and Tourism (SMWK) with tax funds on the basis of the budget approved by the Saxon State Parliament.Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-NA0003525.The work of Ti.~D., M.~J.~M, and F.R.G.~was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344.
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Lecture (Conference)
66th Annual Meeting of the APS Division of Plasma Physics, 07.-11.10.2024, Atlanta, USA
Permalink: https://www.hzdr.de/publications/Publ-39789
Towards highly accurate diagnostics of extreme states of matter with x-ray Thomson scattering
Abstract
Matter under extreme densities, temperatures and pressures is ubiquitous throughout our universe
and naturally occurs in a variety of astrophysical objects, including giant planet interiors (e.g.
Jupiter, but also exoplanets), brown dwarfs, white dwarf atmospheres, in the outer layer of neutron
stars and during meteor impacts. On Earth, such extreme states are important for technological
applications such as the discovery and synthesis of novel materials. A particularly important
application is given by inertial fusion energy (IFE), where both the fuel capsule and the ablator
material have to traverse this warm dense matter regime in a controlled way to reach ignition.
Indeed, the recent spectacular news from the National Ignition Facility (NIF) at the Lawrence
Livermore National Laboratory in California, USA, who have reported a net energy gain of the
burning plasma with respect to the compression energy [1], opens up the intriguing possibility to
develop IFE into a clean, safe and nigh abundant source of energy in the future.
In the laboratory, warm dense matter is created in large research facilities such as the European
XFEL in Germany, SACLA in Japan, and the NIF, SLAC, and the OMEGA laser in the USA using a
variety of techniques. Here, a key challenge is given by the accurate diagnostics of the created
samples due to the extreme conditions and the ultrafast time scales. Over the last years, the X-ray
Thomson scattering (XRTS) technique---also known as inelastic X-ray scattering---has emerged as
a promising method of diagnostics as it is, in principle, capable of giving microscopic insights into
the probed sample in the form of the electronic dynamic structure factor [2]. In practice, however,
the interpretation of XRTS measurements has relied on theoretical models that are based on a
number of de-facto uncontrolled assumptions. Consequently, the quality of the thus inferred system
parameters has remained unclear.
Here, I present an overview of a new approach that allows for the model-free interpretation of
XRTS spectra in the imaginary-time domain [3-5]. The latter naturally emerges in Feynman’s
celebrated path integral formulation of statistical mechanics and, by definition, contains the same
information as the usual spectral representation, only in an a-priori unfamiliar representation. At the
same time, working in the imaginary-time allows one to deconvolve the physical information from
effects due to the X-ray source and the detector. This, in turn, opens up the way for the model-free
extraction of important system parameters such as the temperature [3] without the need for any
approximations or simulations.
[1] The Indirect Drive ICF Collaboration, Achievement of Target Gain Larger than Unity in an
Inertial Fusion Experiment, Phys. Rev. Lett. 132, 065102 (2024)
[2] S. H. Glenzer and R. Redmer, X-ray Thomson scattering in high energy density plasmas, Rev.
Mod. Phys. 81, 1625 (2009)
[3] T. Dornheim et al., Accurate temperature diagnostics for matter under extreme conditions,
Nature Commun. 13, 7911 (2022)
[4] T. Dornheim et al., Physical insights from imaginary-time correlation functions, Matt. Radiat.
Extremes 8, 056601 (2023)
[5] T. Dornheim et al., X-ray Thomson scattering absolute intensity from the f-sum rule in the
imaginary-time domain, Sci. Reports 14, 14377 (2024)
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Invited lecture (Conferences)
12th International Symposium "Optics & its applications" (OPTICS-12), 15.-19.10.2024, Yerevan, Armenia
Permalink: https://www.hzdr.de/publications/Publ-39788
Ab initio path integral Monte Carlo simulations of warm dense hydrogen
Abstract
Understanding the properties of warm dense hydrogen [1] is of paramount importance for the modeling of astrophysical objects (giant planets, brown dwarfs, etc) and for the development of technological applications such as inertial fusion energy. Yet, the simultaneous presence of Coulomb correlations, partial ionization, quantum degeneracy and strong thermal excitations renders its accurate theoretical description challenging: a holistic approach that takes into account all of these effects without uncontrolled approximations is needed.
Here, I present new ab initio path integral Monte Carlo (PIMC) simulations of warm dense hydrogen [2,3], which have been obtained without the usual fixed-node approximation. While being computationally costly, these simulations give us access to a host of observables, most notably the linear density response and the related local field factors [3]. Finally, I discuss the direct connection between our simulations and upcoming x-ray Thomson scattering (XRTS) experiments with hydrogen, and the potential utility of the static density response function as a physical observable to quantify electronic localization around the ions.
[1] M. Bonitz et al., arXiv:2405.10627
[2] T. Dornheim et al., Journal of Chemical Physics 160, 164111 (2024)
[3] T. Dornheim et al., arXiv:2403.08570
*This work has received funding from the European Union's Just Transition Fund (JTF) within the project "Roentgenlaser-Optimierung der Laserfusion" (ROLF), contract number 5086999001, co-financed by the Saxon state government out of the State budget approved by the Saxon State Parliament.This work has received funding from the European Research Council (ERC) under the European Union’s Horizon 2022 research and innovation programme(Grant agreement No. 101076233, "PREXTREME").Views and opinions expressed are however those of the authors only and do not necessarily reflect those of the European Union or the European Research Council Executive Agency. Neither the European Union nor the granting authority can be held responsible for them
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Lecture (Conference)
66th Annual Meeting of the APS Division of Plasma Physics, 07.-11.10.2024, Atlanta, USA
Permalink: https://www.hzdr.de/publications/Publ-39787
Data publication: Real-time 3D Particle Tracking using Ultrafast Electron Beam X-ray Computed Tomography
Windisch, D.; Barthel, F.; Bieberle, A.; Hampel, U.
Abstract
This dataset includes all raw data used in the linked publication "Real-time 3D Particle Tracking using Ultrafast Electron Beam X-ray Computed Tomography".
Keywords: Particle tracking; ultrafast X-ray imaging; real-time control
Involved research facilities
- ROFEX
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Reseach data in the HZDR data repository RODARE
Publication date: 2024-10-22 Open access
DOI: 10.14278/rodare.3219
Versions: 10.14278/rodare.3220
License: CC-BY-4.0
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39785
Integration of Python WebApps into the Draco Laser Shot Tracking Pipeline, and Provision of Data and Metadata in the HZDR Data Patchwork
Tippey, K. E.; Knodel, O.; Schlenvoigt, H.; Kluge, T.; Pape, D.; Gruber, T.; Müller, S.; Juckeland, G.
Abstract
The HZDR team has harnessed the power of Python, Flask, Dash, ZeroMQ and Kafka in tandem with MongoDB, to create a suite of web-based applications that simplify the extraction of laser shot data and metadata from various distinct, heterogeneous, semi-automated data acquisition systems.
The Shotsheet apps play a central role in manual logging, especially in a facility with highly flexible but manual operation modes. These apps also connect to other data sources like the Mediawiki ELN system. To enable further automation, we’ve developed the Experimental Shot Counter and enrichment app (escape), which handles incoming ZeroMQ messages from the Draco Laser system (experiment driver) and provides tailored ZeroMQ and Kafka messages within the Lab intranet. These messages can automate the readout and processing of measurements, as well as trigger mechanical actions.
In the subsequent landscape of data management, navigating the diverse array of metadata catalogs – such as SciCat, data publications on Invenio derivatives, and internal archives – presents a formidable challenge. However, with the right strategies, this mosaic of data can be effectively combined and represented to unlock its full potential. In the HZDR data management ecosystem , we delve into the intricacies of data fusion, exploring innovative approaches to seamlessly harmonize metadata catalogs, data publications, and archives.
Keywords: Python; Flask; HZDR
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Contribution to proceedings
DAPHNE Annual Meeting 2024, 11.-13.03.2024, Dresden, Germany
Proceedings of DAPHNE Annual Meeting 2024
Permalink: https://www.hzdr.de/publications/Publ-39784
Magnetic imaging of thermally switchable antiferromagnetic/ferromagnetic modulated thin films
Griggs, W.; Peasey, A.; Schedin, F.; Anwar, M. S.; Eggert, B.; Mawass, M.-A.; Kronast, F.; Wende, H.; Bali, R.; Thomson, T.
Abstract
Nanoscale magnetic patterning can lead to the formation of a variety of spin textures, depending on the intrinsic properties of the material and the microstructure. Here we report on the spin textures formed in laterally patterned antiferromagnetic (AF)/ferromagnetic (FM) thin film stripes with a period of 200 nm (100 nm FM/100 nm AF). We make use of the AF to FM phase transition in FeRh thin films at ~100 °C, thereby creating a nanoscale pattern that is thermally switchable between AF/FM stripes and uniformly FM. A combination of spin-resolved photoemission electron microscopy, magnetic force microscopy, and magnetometry measurements allow direct nanoscale observations of the stray magnetic fields emergent from the nanopattern as well as the underlying magnetization. Our measurements reveal pinning centres resistant to temperature cycling that govern the modulated spin-texture as well as a sub-texture consisting of grain-driven nanoscale magnetization structure directed out of the film plane. The nanoscale magnetic structure is thus strongly influenced by the film microstructure. Signatures of exchange bias are not observed, most likely due to the small contact area between the AF and FM regions. These results show that temperature controllable spin textures can be created in FeRh thin films which could find application in domain wall, microwave, or magnonic devices.
Keywords: Magnetic thin films; Magnetic patterning; Implantation/irradiation; Magnetic domains; Magnetic phase
Involved research facilities
- Ion Beam Center DOI: 10.17815/jlsrf-3-159
Related publications
- DOI: 10.17815/jlsrf-3-159 is cited by this (Id 39783) publication
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Data publication: Magnetic imaging of thermally switchable …
ROBIS: 39847 HZDR-primary research data are used by this (Id 39783) publication
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Acta Materialia 283(2025), 120515
Online First (2024) DOI: 10.1016/j.actamat.2024.120515
Permalink: https://www.hzdr.de/publications/Publ-39783
Multi-section fission ionization chamber for measurement of 239Pu(n,gamma) reaction in fission tagging method
Perkowski, J.; Alcayne, V.; Andrzejewski, J.; Cano-Ott, D.; Gawlik-Ramięga, A.; Mendoza, E.; Sánchez-Caballero, A.; Sibbens, G.; Vanleeuw, D.; Aberle, O.; Altieri, S.; Amaducci, S.; Babiano-Suarez, V.; Bacak, M.; Balibrea Correa, J.; Beltrami, C.; Bennett, S.; Bernardes, A. P.; Berthoumieux, E.; Beyer, R.; Boromiza, M.; Bosnar, D.; Caamaño, M.; Calviño, F.; Calviani, M.; Casanovas, A.; Castelluccio, D. M.; Cerutti, F.; Cescutti, G.; Chasapoglou, S.; Chiaveri, E.; Colombetti, P.; Colonna, N.; Console Camprini, P.; Cortés, G.; Cortés-Giraldo, M. A.; Cosentino, L.; Cristallo, S.; Dellmann, S.; Di Castro, M.; Di Maria, S.; Diakaki, M.; Dietz, M.; Domingo-Pardo, C.; Dressler, R.; Dupont, E.; Durán, I.; Eleme, Z.; Fargier, S.; Fernández, B.; Fernández-Domínguez, B.; Finocchiaro, P.; Fiore, S.; Furman, V.; García-Infantes, F.; Gervino, G.; Gilardoni, S.; González-Romero, E.; Guerrero, C.; Gunsing, F.; Gustavino, C.; Heyse, J.; Hillman, W.; Jenkins, D. G.; Jericha, E.; Junghans, A.; Kadi, Y.; Kaperoni, K.; Kaur, G.; Kimura, A.; Knapová, I.; Kokkoris, M.; Kopatch, Y.; Krtička, M.; Kyritsis, N.; Ladarescu, I.; Lederer-Woods, C.; Lerendegui-Marco, J.; Lerner, G.; Manna, A.; Martínez, T.; Masi, A.; Massimi, C.; Mastinu, P.; Mastromarco, M.; Maugeri, E. A.; Mazzone, A.; Mengoni, A.; Michalopoulou, V.; Milazzo, P. M.; Mucciola, R.; Murtas, F.; Musacchio-Gonzalez, E.; Musumarra, A.; Negret, A.; Pérez de Rada Fiol, A.; Pérez-Maroto, P.; Patronis, N.; Pavón-Rodríguez, J. A.; Pellegriti, M. G.; Petrone, C.; Pirovano, E.; Plaza del Olmo, J.; Pomp, S.; Porras, I.; Praena, J.; Quesada, J. M.; Reifarth, R.; Rochman, D.; Romanets, Y.; Rubbia, C.; Sabaté-Gilarte, M.; Schillebeeckx, P.; Schumann, D.; Sekhar, A.; Smith, A. G.; Sosnin, N. V.; Stamati, M. E.; Sturniolo, A.; Tagliente, G.; Tarifeño-Saldivia, A.; Tarrío, D.; Torres-Sánchez, P.; Vagena, E.; Valenta, S.; Variale, V.; Vaz, P.; Vecchio, G.; Vescovi, D.; Vlachoudis, V.; Vlastou, R.; Wallner, A.; Woods, P. J.; Wright, T.; Zarrella, R.; Žugec, P.
Abstract
Abstract: The 239Pu(n,γ) reaction cross section is very important for operation of both thermal and fast reactors, when loaded with MOX fuels. According to the NEA/OECD High Priority Request List the precision of cross section data for this reaction should be improved. The cross section of (n,f) reaction is much higher compared to (n,γ) for this isotope. In such conditions the fission tagging technique could be applied to identify the fission background. In the past, this technique was successfully used for capture measurements at the n_TOF facility at CERN. The multi-section fission ionization chamber was constructed and used in the combination with Total Absorption Calorimeter (TAC) for detecting gamma rays for the precise measurement of 239Pu(n,γ) reaction cross section at the n_TOF facility.
Keywords: Radiative neutron capture cross section; Fission Ionization chamber; 239Pu; n_TOF facility; CERN
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Nuclear Instruments and Methods in Physics Research A 1067(2024), 169649
DOI: 10.1016/j.nima.2024.169649
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Permalink: https://www.hzdr.de/publications/Publ-39782
UAV and field hyperspectral imaging for Sphagnum discrimination and vegetation modelling in Finnish aapa mires
Wolff, F.; Lorenz, S.; Korpelainen, P.; Eltner, A.; Kumpula, T.
Abstract
Detailed knowledge of vegetation patterns allows to evaluate mire ecosystems and their dynamics. The use of hyperspectral information has the benefits of exploring spectral characteristics of species and vegetation modelling. Our study employed multi-scale and multi-source hyperspectral imaging with a handheld camera in the field and an UAV (Unoccupied Aerial Vehicle) sensor covering the wavelengths of 400 – 1000 nm. Plot-level spectra acquired with a UAV and field spectra collected at 1 m height were combined to develop a spectral library for Sphagnum moss species. This library was then used to map dominant Sphagnum species in a Finnish Aapa mire complex using the Spectral Angle Mapper (SAM) classifier. Classification performance assessment was supported by calculating a water index from the UAV-information. Additionally, we examined the transferability of site-specific spectral libraries to an aapa mire with similar vegetation. The results showed little spectral variation in the plot spectrum between the sensors. A fusion of species- and plot-level libraries yielded the highest accuracy of 62 %. For both mires, there was a great variation among the class accuracies. Floating mosses had an accuracy of 86 %, followed by lawn-forming Sphagnum balticum with 77 %. For the test site, the latter species was mapped with an accuracy of 59 %. Red moss species achieved low accuracies of 45 % and 38 %, likely due to effects from sub-pixel and mixed-pixel effects of neighbouring graminoid species and the presence of litter. This might have also enhanced the contrast of adjacent pixels contributing to spectral alterations. Water table depth measurements and the water index revealed a hydrological preference for most species, with classification performance notably improving with higher water index values. We recommend collecting on-site hyperspectral information at varying hydrological circumstances to build a comprehensive spectral library for mire vegetation and modelling.
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International Journal of Applied Earth Observation and Geoinformation 134(2024), 104201
DOI: 10.1016/j.jag.2024.104201
Permalink: https://www.hzdr.de/publications/Publ-39779
Relaxation to persistent currents in a Hubbard trimer coupled to fermionic baths
Szpak, N.; Schaller, G.; Schützhold, R.; König, J.
Abstract
We consider a ring of fermionic quantum sites, modeled by the Fermi-Hubbard Hamiltonian, in which electrons can move and interact strongly via the Coulomb repulsion. The system is coupled to fermionic cold baths, which by the exchange of particles and energy induce relaxation in the system. We eliminate the
environment and describe the system effectively by Lindblad master equations in various versions valid for different coupling parameter regimes. The early relaxation phase proceeds in a universal way, irrespective of the relative couplings and approximations. The system settles down to its low-energy sector and is consecutively well approximated by the Heisenberg model. We compare different Lindblad approaches, which, in the late relaxation, push the system towards different final states with opposite, extreme spin orders, from ferromagenetic to antiferromagnetic. Due to spin frustration in the trimer (a three site ring), degenerate ground states are formed by spin waves (magnons). The system described by the global coherent version of the Lindblad operators relaxes
towards the final states carrying directed persistent spin currents. We numerically confirm these predictions.
Keywords: Lindblad equation; Fermi-Hubbard Hamiltonian; relaxation dynamics; Heisenberg model; coherent approximation
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Physical Review B 110(2024), 115131
DOI: 10.1103/PhysRevB.110.115131
Downloads
- Open Access Version from arxiv.org
- Secondary publication expected from 17.09.2025
Permalink: https://www.hzdr.de/publications/Publ-39778
Julia in high-energy physics: A paradigm shift or just another tool?
Abstract
The Julia programming language was designed for scientific computing and with its claimed usability („walks like Python“) and speed („runs like C“), it seems to be a scientists‘ software dream come true. Julia appears to be particularly well-suited for high-energy physics (HEP), where reliable software tools and rapid development cycles are crucial for everyday work. Whether it’s data processing, or the simulation of the whole experiment, or the final data analysis and interactive visualization, the Julia ecosystem — with over ten thousand packages — might be a modern and high-performance software solution and the right set of tools to easily build any missing pieces.
In this talk, we will discuss, if the Julia programming language meets these requirements and can withstand testing on the workbenches of HEP. Additionally, we give an overview of current contributions in Julia to the HEP-related software stack and its potential trajectory. Moreover, we explore how the software development process itself can benefit from Julia, as it strikes an ideal balance between high-performance technology and student-friendly training — an especially valuable combination for the rapidly moving high-energy physics community.
Keywords: Julia Programming Language; High-Energy Physics; HPC
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Invited lecture (Conferences)
JuliaHEP 2024 Workshop, 30.09.-04.10.2024, CERN, Switzerland
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Permalink: https://www.hzdr.de/publications/Publ-39776
IntegrationTests.jl: a framework for the automatic generation of integration tests for Julia projects and eco systems
Ehrig, S.; Hernandez Acosta, U.; Reinhard, A.
Abstract
To be successor, every larger software project needs to be tested to verify the correct functionality and to enable its functionality to be extended flawlessly. The type of tests can be very different and depends on the kind of software project. Software projects, that are divided into several sub-projects require integration tests to verify that the individual parts work together correctly.
At JuliaHEP 2023, I gave the talk “Unit and Integration testing in modularized julia package eco-systems” and talked about the problems that need to be solved when developing integration tests for a Julia package ecosystem. With the feedback from the talk, I developed IntegrationTests.jl [1], a framework to dynamically generate GitHub Action or GitLab CI integration jobs for a given Julia Project.toml. The talk explains the different problems to solve when adding integration tests in a Julia project and how IntegrationTests.jl solves them.
[1] https://github.com/QEDjl-project/IntegrationTests.jl
Keywords: QED; Automatic testing; Integration tests; Julia; JuliaHEP
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Lecture (Conference)
JuliaHEP 2024 Workshop, 30.09.-04.10.2024, CERN, Schweiz
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39775
Generating Feynman Diagrams for QED in Julia
Reinhard, A.; Hernandez Acosta, U.; Ehrig, S.
Abstract
Calculating differential cross-sections of scattering processes is a crucial observable in high-energy physics, used to predict experimental outcomes and test theoretical models. For perturbative quantum field theories, this involves generating all possible Feynman diagrams for a given scattering process and translating them into computable functions. This becomes cumbersome very rapidly, especially for high-multiplicity processes. In this talk, we introduce a method implemented in Julia for generating these functions for arbitrary scattering processes in perturbative QED, utilizing the ComputableDAGs.jl library. Our approach incorporates novel results and reuse optimizations, which could be extended to other theories or even the entire Standard Model and beyond.
Keywords: Julia; HPC; Feynman; QED; Diagrams; DAG; scattering
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Lecture (Conference)
JuliaHEP 2024 Workshop, 30.09.-04.10.2024, Genf, Schweiz
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Permalink: https://www.hzdr.de/publications/Publ-39773
CT image sequences of sandwich packings: B1-250 plus B1-750 at constant liquid rate of 50 m³/(m²h) and various gas rates
Sohr, J.; Barthel, F.; Sprewitz, U.; Schubert, M.
Producer: Barthel, Frank; DataManager: Sprewitz, Uwe; Researcher: Sohr, Johanna; Project Leader: Schubert, Markus; DataCurator: Bieberle, André
Abstract
This repository contains sequences of CT images of the two-phase flow in sandwich packings that are alternately arranged in a packing stack using B1-250 (specific geometric surface area is 250 m² /m³) for de-entrainment layer and B1-750 (specific geometric surface area is 750 m² /m³) for holdup layer. As measurement system the ultrafast electron beam X-ray computed tomography scanner was applied in dual plane scanning mode with a dual-imaging frequency of 1000 Hz. Operating parameters, the scanning plane as well as the tags "AB" for de-entrainment layer, "AN" for hold-up layer and "DRIVE" for an axial scan are encoded in the name of the data files.
Keywords: sandwich packings; two-phase flow; ultrafast electron-beam X-ray CT
Involved research facilities
- TOPFLOW Facility
- ROFEX
-
Reseach data in the HZDR data repository RODARE
Publication date: 2024-10-18 Restricted access
DOI: 10.14278/rodare.3207
Versions: 10.14278/rodare.3208
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39769
CT image sequences of sandwich packings: B1-250 plus B1-750 at constant liquid rate of 20 m³/(m²h) and various gas rates
Sohr, J.; Barthel, F.; Sprewitz, U.; Schubert, M.
Producer: Barthel, Frank; DataManager: Sprewitz, Uwe; Researcher: Sohr, Johanna; Project Leader: Schubert, Markus; DataCurator: Bieberle, André
Abstract
This repository contains sequences of CT images of the two-phase flow in sandwich packings that are alternately arranged in a packing stack using B1-250 (specific geometric surface area is 250 m² /m³) for de-entrainment layer and B1-750 (specific geometric surface area is 750 m² /m³) for holdup layer. As measurement system the ultrafast electron beam X-ray computed tomography scanner was applied in dual plane scanning mode with a dual-imaging frequency of 1000 Hz. Operating parameters, the scanning plane as well as the tags "AB" for de-entrainment layer, "AN" for hold-up layer and "DRIVE" for an axial scan are encoded in the name of the data files.
Keywords: sandwich packings; two-phase flow; ultrafast electron-beam X-ray CT
Involved research facilities
- TOPFLOW Facility
- ROFEX
-
Reseach data in the HZDR data repository RODARE
Publication date: 2024-10-18 Restricted access
DOI: 10.14278/rodare.3205
Versions: 10.14278/rodare.3206
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39768
Structural and Compositional Optimization of Bimetallic NiCo Nanoalloys for Promotion of Alkaline Hydrogen Evolution Reaction
Mohanty, B.; Pradhan, L.; Satpati, B.; Rajput, P.; Ghorbani Asl, M.; Wei, Y.; Menezes, P. W.; Krasheninnikov, A.; Kumar Jenaa., B.
Abstract
Alkaline hydrogen evolution reaction (HER) is highly desired due to its economic utility as well as its basic significance in the study of all electrocatalytic processes taking place on cathode electrodes. Herein, we report the nickel and cobalt-based bimetallic alloy nanoparticles embedded in nitrogen-doped carbon (NiₓCo₁₋ₓ@NC) starting from novel metal-organic complexes. Among the synthesized alloy nanoparticle catalysts, Ni₁Co₃@NC exhibits the best performance for HER, reaching a current density of 10 mA/cm² merely at an overpotential of 28 mV, outperforming state-of-the-art noble Pt-based, as well as non-noble metal-based catalysts. Remarkably, this catalyst displays a high turnover frequency (TOF) of 32.44 s⁻¹ and even long-term durability at higher current density (50 mA/cm²) up to 175 hours with negligible decay. A series of advanced characterizations reveal that Ni₁Co₃@NC undergoes minimal near-surface restructuring, majorly retaining its structure during longer operations. In order to comprehend the interaction between the inherent HER activity and the metal center, we conducted further experiments for several bimetallic alloy nanoparticles by alloying Co nanoparticles with Mn, Fe, and Zn. This work sheds important light on the structure-function link for bimetallic alloy nanoparticles made of non-noble metals that exhibit electrocatalytic HER activity in an alkaline medium.
Keywords: Bimetallic alloy nanoparticles; NiCo; Alkaline solutions; Hydrogen evolution reaction; Improved hydrogen adsorption
Involved research facilities
- Ion Beam Center DOI: 10.17815/jlsrf-3-159
Related publications
- DOI: 10.17815/jlsrf-3-159 is cited by this (Id 39767) publication
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Journal of Power Sources 625(2025), 235641
Online First (2024) DOI: 10.1016/j.jpowsour.2024.235641
Permalink: https://www.hzdr.de/publications/Publ-39767
CT image sequences of sandwich packings: B1-250 plus B1-750 at constant liquid rate of 10 m³/(m²h) and various gas rates
Sohr, J.; Barthel, F.; Sprewitz, U.; Schubert, M.
Producer: Barthel, Frank; DataManager: Sprewitz, Uwe; Researcher: Sohr, Johanna; Project Leader: Schubert, Markus; DataCurator: Bieberle, André
Abstract
This repository contains sequences of CT images of the two-phase flow in sandwich packings that are alternately arranged in a packing stack using B1-250 (specific geometric surface area is 250 m² /m³) for de-entrainment layer and B1-750 (specific geometric surface area is 750 m² /m³) for holdup layer. As measurement system the ultrafast electron beam X-ray computed tomography scanner was applied in dual plane scanning mode with a dual-imaging frequency of 1000 Hz. Operating parameters, the scanning plane as well as the tags "AB" for de-entrainment layer, "AN" for hold-up layer and "DRIVE" for an axial scan are encoded in the name of the data files.
Keywords: sandwich packings; two-phase flow; ultrafast electron-beam X-ray CT
Involved research facilities
- TOPFLOW Facility
- ROFEX
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Reseach data in the HZDR data repository RODARE
Publication date: 2024-10-21 Restricted access
DOI: 10.14278/rodare.3203
Versions: 10.14278/rodare.3204
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Permalink: https://www.hzdr.de/publications/Publ-39766
Setting reaction of a olivine-based Mg-phosphate cement
Bernasconi, D.; Viani, A.; Zárybnická, L.; Bordignon, S.; da Assuncao Godinho, J. R.; Maximenko, A.; Celikutku, C.; Jafri, S. F.; Borfecchia, E.; Wehrung, Q.; Gobetto, R.; Pavese, A.
Abstract
The cementitious properties of natural Mg-rich olivine when reacted with a phosphoric acid solution are investigated, as a function of acid concentration and liquid/solid mass ratio. The obtained cements are composed of residual olivine crystals and amorphous silica nanoparticles dispersed in a dense and compact newberyite (MgHPO4∙3H2O) matrix. The latter was mostly formed by packed micrometric tabular crystals, although evidence of the presence of a fraction of amorphous MgHPO4 was also found. Water content in the raw mix was observed to play a pivotal role on the reaction pathway, either promoting porosity or hindering the crystallization of the products. Up to 57 % of olivine reactivity, whose dissolution was promoted by the curing temperature (60 °C) and low pH, was achieved. All in all, these results indicate that the industrial mineral olivine may serve a viable source of Mg for the production of phosphate cements.
Keywords: Phosphate cement; Magnesium cement; Olivine; Alternative binders
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Cement and Concrete Research 186(2024), 107694
DOI: 10.1016/j.cemconres.2024.107694
Permalink: https://www.hzdr.de/publications/Publ-39763
Comprehensive Synthesis and Structural Trends in Tetramethyl Diglycolamide (TMDGA) Nitrate Complexes with Lanthanides and Americium
Rotermund, B. M.; Beck, N. B.; Sperling, J. M.; Horne, G. P.; Huffman, Z. K.; Grödler, D.; Albrecht, T. E.
Abstract
Complexes of N,N,N′,N′-tetramethyl diglycolamide (TMDGA), a hydrophilic diglycolamide (DGA) proposed as an aqueous phase holdback reagent, have been crystallizedfor the majority of the lanthanide series (excluding promethium), yttrium, and americium to deepen our structural understanding of trivalent metal ion (M³⁺) DGA coordination compounds in the presence of nitrate counter-anions. The presented collection of 16 complexes with accompanying single-crystal structures, taking formulas M(TMDGA)₃][M(NO₃)₆] (M = La, Ce, Pr, Nd, Sm, Am), [M(TMDGA)₃][M(NO₃)₅(H₂O)]₁₋ₓ[M(NO₃)₄(H₂O)₂]ₓ(NO₃)₁₊ₓ (M = Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb), [M(TMDGA)₃]₂[M(NO₃)₄(H₂O)₂]₀.₇₅[M(NO₃)₅(H₂O)]₁.₂₅(NO₃)₂.₇₅·H₂O (M = Lu), and [M(TMDGA)₃][M(NO₃)₅(H₂O); whereas the remaining smaller lanthanides did not possess sufficiently large ionic radii to coordinate six bidentate nitrate anions, instead, one or two nitrate anions are situated in the outer sphere. The systematic progression of changes in the anionic environments of these complexes outlines the changing coordination habits afforded by the lanthanide contraction.
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Crystal Growth & Design (2024)
DOI: 10.1021/acs.cgd.4c00869
Permalink: https://www.hzdr.de/publications/Publ-39761
Dynamic convergent shock compression initiated by return current in high-intensity laser–solid interactions
Yang, L.; Rehwald, M.; Kluge, T.; Laso García, A.; Toncian, T.; Zeil, K.; Schramm, U.; Cowan, T.; Huang, L.
Abstract
We investigate the dynamics of convergent shock compression in solid cylindrical targets irradiated by an ultrafast relativistic laser pulse. Our particle-in-cell simulations and coupled hydrodynamic simulations reveal that the compression process is initiated by both magnetic pressure and surface ablation associated with a strong transient surface return current with density of the order of 1017 A/m2 and lifetime of 100 fs. The results show that the dominant compression mechanism is governed by the plasma β, i.e., the ratio of thermal pressure to magnetic pressure. For targets with small radius and low atomic number Z, the magnetic pressure is the dominant shock compression mechanism. According to a scaling law, as the target radius and Z increase, the surface ablation pressure becomes the main mechanism generating convergent shocks. Furthermore, an indirect experimental indication of shocked hydrogen compression is provided by optical shadowgraphy measurements of the evolution of the plasma expansion diameter. The results presented here provide a novel basis for the generation of extremely high pressures exceeding Gbar (100 TPa) to enable the investigation of high-pressure physics using femtosecond J-level laser pulses, offering an alternative to nanosecond kJ-laser pulse-driven and pulsed power Z-pinch compression methods.
Involved research facilities
- HIBEF
- Draco
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Matter and Radiation at Extremes 9(2024), 047204
DOI: 10.1063/5.0181321
Cited 1 times in Scopus
Permalink: https://www.hzdr.de/publications/Publ-39759
Variable-RBE-induced NTCP predictions for various side-effects following proton therapy for brain tumors – Identification of high-risk patients and risk mitigation
Palkowitsch, M.; Kaufmann, L.-M.; Hennings, F.; Menkel, S.; Hahn, C.; Bensberg, J.; Lühr, A.; Seidlitz, A.; Troost, E. G. C.; Krause, M.; Löck, S.
Abstract
Background and purpose
Disregarding the increase of relative biological effectiveness (RBE) may raise the risk of acute and late adverse events after proton beam therapy (PBT). This study aims to explore the relationship between variable RBE (above 1.1)-induced normal tissue complication probabilities (NTCP) and patient-specific factors, identify patients at high risk of RBE-induced NTCP increase, and assess risk mitigation by incorporating RBE variability into treatment planning.
Materials and methods
We retrospectively analyzed 105 primary brain tumor patients treated with PBT (RBE=1.1). We calculated differences in estimated NTCP (ΔNTCP) using a variable RBE-weighted dose (DRBE, Wedenberg model) and a constant RBE-weighted dose (DRBE=1.1), across 16 NTCP models. These differences were correlated with patient-specific characteristics. Based on ΔNTCP, patients were classified as high risk (32%) or low risk (68%) for adverse events due to RBE-induced NTCP. This classification was compared with alternative classifications based on (a) relevant patient-specific characteristics, (b) DRBE=1.1, and (c) the difference between DRBE and DRBE=1.1 (ΔD), assessing the balanced accuracy. The potential to reduce RBE-induced NTCP through track-end and linear energy transfer (LET) optimization was evaluated in six example patients.
Results
Using a variable RBE instead of a constant one resulted in NTCP increases (up to 32 percentage points). Variable-RBE-induced NTCP increases were strongly negatively correlated with the distance between the clinical target volume (CTV) and the organ at risk (OAR) for most side-effects, and positively correlated with CTV volume for certain side-effects. High increases were associated with (a) specific patient factors, particularly the proximity of the CTV to OARs, (b) DRBE=1.1, and (c) ΔD, with a balanced accuracy of 0.88, 0.94, and 0.86, respectively. Optimization of track-ends and LET considerably reduced NTCP values, achieving a mean reduction of 31% for optimized OARs.
Conclusion
The risk of variable-RBE-induced NTCP strongly depends on patient-specific factors and the considered side-effect. A small distance between the tumor and OARs notably increases the risk. Integrating biologically-guided objectives into treatment planning can effectively mitigate the risk.
Keywords: Proton beam therapy (PBT); Relative Biological Effectiveness (RBE); Linear Energy Transfer (LET); Normal Tissue Complication Probability (NTCP); Treatment plan optimization
Involved research facilities
- OncoRay
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Radiotherapy and Oncology 202(2025), 110590
Online First (2024) DOI: 10.1016/j.radonc.2024.110590
Permalink: https://www.hzdr.de/publications/Publ-39756
Data publication: Inter-center comparison of proton range verification prototypes with an anthropomorphic head phantom
Berthold, J.; Hueso-González, F.; Wohlfahrt, P.; Bortfeld, T.; Khamfongkhruea, C.; Tattenberg, S.; Zarifi, M.; Verburg, J.; Richter, C.
Abstract
This publication contains all datasets of the anthropomorphic head phantom and corresponding treatment plans that are needed to conduct the presented benchmark experiments (related publication) with proton range verification systems. For comparison, the repository also contains the evaluated results of the prompt-gamma-spectroscopy (PGS) and prompt-gamma-imaging (PGI) systems.
Keywords: proton therapy; prompt gamma-ray; range verification; treatment verification
Involved research facilities
- OncoRay
Related publications
- DOI: 10.1088/1361-6560/ad8856 references this (Id 39755) publication
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Reseach data in the HZDR data repository RODARE
Publication date: 2024-10-15 Restricted access
DOI: 10.14278/rodare.3195
Versions: 10.14278/rodare.3196
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39755
Calculations and Measurements of the Neutron Fluence outside the RPV for the Decommissioning of a PWR
Rachamin, R.; Konheiser, J.; Barkleit, A.; Nikitin, E.; Seidl, M.
Abstract
Determining the neutron activation in the single components is an important task in the
decommissioning process of NPPs. Therefore, neutron fluences are the most fundamental and important
parameter on which every decommissioning planning is based. The aim of this study is to estimate this
accurately using Monte Carlo simulations. A detailed 3D model of a PWR was developed, and the
neutron fluence was calculated and validated based on metal foil-activation measurements.
Keywords: PWR; Decommissioning; Neutron fluence; Monte Carlo; Activation foils
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Contribution to proceedings
GLOBAL 2024 International Conference on Nuclear Fuel Cycle, 06.10.2024, Tokyo, Japan -
Poster
GLOBAL 2024 International Conference on Nuclear Fuel Cycle, 07.10.2024, Tokyo, Japan
Permalink: https://www.hzdr.de/publications/Publ-39752
Direct evidence for ligand-enhanced activity of Cu(I) sites
Gouatieu Dongmo, E.; Haque, S.; Kreuter, F.; Wulf, T.; Jin, J.; Tonner-Zech, R.; Heine, T.; Asmis, K. R.
Abstract
The dataset consists of Infrared photodissociation (IRPD) spectra of Cu+(H2O)(H2)n (with n ≤ 3) and its isotopologue measured on the Leipzig 5 K ring-electrode ion-trap triple mass spectrometer. Besides, it contains the Energy Decomposition Analysis (EDA), the benchmark results, the harmonic and the anharmonic VPT2 frequencies results as well as the script used to get the predicted separation factor for the adsorbed dihydrogen isotopologue. HoFe₆Al₆
Keywords: adsorption; dihydrogen isotopologue; anharmonicity; selectivity; Python
Related publications
- DOI: 10.5281/zenodo.12554684 references this (Id 39751) publication
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Data publication: Direct evidence for ligand-enhanced activity of Cu(I) sites
ROBIS: 39569 has used this (Id 39751) publication of HZDR-primary research data
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Reseach data in the HZDR data repository RODARE
Publication date: 2024-06-30 Open access
DOI: 10.14278/rodare.3199
Versions: 10.14278/rodare.3200
License: CC-BY-4.0
Downloads
Permalink: https://www.hzdr.de/publications/Publ-39751
Development and application of Serpent/DYN3D/ATHLET code system for SFR safety analysis
Ponomarev, A.; Nikitin, E.; Fridman, E.
Abstract
The paper presents the current status and recent applications of the Serpent/DYN3D/ATHLET code system to various Sodium-cooled Fast Reactor (SFR) designs. It emphasizes the system’s capability for coupled DYN3D and ATHLET transient simulations that account for all significant reactivity effects inherent to SFR, in particular those related to thermal expansion of core and primary system structural elements. Recent applications to transient analysis across SFRs of various sizes and power outputs demonstrates robustness of the implemented approaches and provides a solid validation basis for the developed methodology.
Keywords: SFR; safety analysis; Unprotected-Loss-Of-Flow; coupled neutronic/thermal hydraulic simulation; spatial kinetics; core thermal expansion
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Contribution to proceedings
GLOBAL 2024 International Conference on Nuclear Fuel Cycle, 06.10.2024, Tokyo, Japan -
Lecture (Conference)
GLOBAL 2024 International Conference on Nuclear Fuel Cycle, 08.10.2024, Tokyo, Japan
Permalink: https://www.hzdr.de/publications/Publ-39750
Growth of Ba2CoWO6 single crystals and their magnetic, thermodynamic and electronic properties
Hanna, A. R. N.; Islam, A. T. M. N.; Ritter, C.; Luther, S.; Feyerherm, R.; Lake, B.
Abstract
This study explores the bulk crystal growth, structural characterization, and physical property measurements of the cubic double perovskite Ba2CoWO6 (BCWO). In BCWO, Co2+ ions form a face-centred cubic lattice with non-distorted cobalt octahedra. The compound exhibits long-range antiferromagnetic order below TN = 14 K. Magnetization data indicated a slight anisotropy along with a spin-flop transition at 10 kOe, a saturation field of 310 kOe and an ordered moment of 2.17 μB at T = 1.6 K. Heat capacity measurements indicate an effective j = 1/2 ground state configuration, resulting from the combined effects of the crystal electric field and spin-orbit interaction. Surface photovoltage analysis reveals two optical gaps in the UV–Visible region, suggesting potential applications in photocatalysis and photovoltaics. The magnetic and optical properties highlight the significant role of orbital contributions within BCWO, indicating various other potential applications.
Involved research facilities
- High Magnetic Field Laboratory (HLD)
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Journal of Physics: Condensed Matter 36(2024), 505801
DOI: 10.1088/1361-648X/ad7770
Permalink: https://www.hzdr.de/publications/Publ-39748
Dramatic elastic response at the critical end point in UTe2
Valiska, M.; Haidamak, T.; Cabala, A.; Pospisil, J.; Bastien, G.; Sechovsky, V.; Prokleska, J.; Yanagisawa, T.; Opletal, P.; Sakai, H.; Haga, Y.; Miyata, A.; Gorbunov, D.; Zherlitsyn, S.
Abstract
The first-order transition line in the H-T phase diagram of itinerant electron metamagnets terminates at the critical end point—analogous to the critical point on the gas-liquid condensation line in the p-T phase diagram. To unravel the impact of critical magnetic fluctuations on the crystal lattice of a metamagnet at the critical end point, we performed an ultrasonic study of the itinerant electron metamagnet UTe2 across varying temperatures and magnetic fields. At temperatures exceeding 9 K, a distinct V-shaped anomaly emerges, precisely centered at the critical field of the metamagnetic transition in the isothermal field dependence of elastic constants. This anomaly arises from lattice instability, triggered by critical magnetic fluctuations via strong magnetoelastic interactions. Remarkably, this effect is maximized precisely at the critical-end-point temperature. Comparative measurements of another itinerant metamagnet, UCoAl, reveal intriguing commonalities. Despite significant differences in the paramagnetic ground state, lattice symmetry, and the expected metamagnetic transition process between UTe2 and UCoAl, both exhibit similar anomalies in elastic properties near the critical end point.
Involved research facilities
- High Magnetic Field Laboratory (HLD)
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Physical Review Materials 8(2024), 094415
DOI: 10.1103/PhysRevMaterials.8.094415
Permalink: https://www.hzdr.de/publications/Publ-39747
Giant magnetocaloric effect in a rare-earth-free layered coordination polymer at liquid hydrogen temperatures
Levinsky, J. J. B.; Beckmann, B.; Gottschall, T.; Koch, D.; Ahmadi, M.; Gutfleisch, O.; Blacke, G. R.
Abstract
Magnetic refrigeration, which utilizes the magnetocaloric effect, can provide a viable alternative to the ubiquitous vapor compression or Joule-Thompson expansion methods of refrigeration. For applications such as hydrogen gas liquefaction, the development of magnetocaloric materials that perform well in moderate magnetic fields without using rare-earth elements is highly desirable. Here we present a thorough investigation of the structural and magnetocaloric properties of a novel layered organic-inorganic hybrid coordination polymer Co4(OH)6(SO4)2[enH2] (enH2 = ethylenediammonium). Heat capacity, magnetometry and direct adiabatic temperature change measurements using pulsed magnetic fields reveal a field-dependent ferromagnetic second-order phase transition at 10 K < TC < 15 K. Near the hydrogen liquefaction temperature and in a magnetic field change of 1 T, a large maximum value of the magnetic entropy change, ΔSPk
M = − 6.31 J kg−1 K−1, and an adiabatic temperature change, ΔTad = 1.98K, areobserved. These values are exceptional for rare-earth-free materials and competitive with many rare-earth-containing alloys that have been proposed for magnetic cooling around the hydrogen liquefaction range.
Involved research facilities
- High Magnetic Field Laboratory (HLD)
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Nature Communications 15(2024), 8559
DOI: 10.1038/s41467-024-52837-x
Permalink: https://www.hzdr.de/publications/Publ-39746
Interface Dependent Coexistence of Two-Dimensional Electron and Hole Gases in Mn-doped InAs/GaSb
Riney, L.; Bac, S.-K.; Zhukovskyi, M.; Orlova, T.; Fields, S. S.; Wang, J.; Kotte, T.; Graf, D.; Bennett, S. P.; Liu, X.; Assaf, B. A.
Abstract
The interface of common III-V semiconductors InAs and GaSb can be utilized to realize a two-dimensional (2D) topological insulator state. The 2D electronic gas at this interface can yield Hall quantization from coexisting electrons and holes. This anomaly is a determining factor in the fundamental origin of the topological state in InAs/GaSb. Here, the coexistence of electrons and holes in InAs/GaSb is tied to the chemical sharpness of the interface. Magnetotransport, in samples of Mn-doped InAs/GaSb cleaved from wafers grown at a spatially inhomogeneous substrate temperature, is studied. It is reported that the observation of quantum oscillations and a quantized Hall effect whose behavior, exhibiting coexisting electrons and holes, is tuned by this spatial nonuniformity. Through transmission electron microscopy measurements, it is additionally found that samples that host this co-existence exhibit a chemical intermixing between group III and group V atoms that extends over a larger thickness about the interface. The issue of intermixing at the interface is systematically overlooked in electronic transport studies of topological InAs/GaSb. These findings address this gap in knowledge and shed important light on the origin of the anomalous behavior of quantum oscillations seen in this 2D topological insulator.
Involved research facilities
- High Magnetic Field Laboratory (HLD)
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Advanced Materials Interfaces (2024)2024, 2400630
DOI: 10.1002/admi.202400630
Permalink: https://www.hzdr.de/publications/Publ-39745
Structural Regulation of Au-Pt Bimetallic Aerogels for Catalyzing the Glucose Cascade Reaction
Wang, C.; Wang, L.; Nallathambi, V.; Liu, Y.; Kresse, J.; Hübner, R.; Reichenberger, S.; Gault, B.; Zhan, J.; Eychmüller, A.; Cai, B.
Abstract
Bimetallic nanostructures are promising candidates for the development of enzyme-mimics, yet the deciphering of the structural impact on their catalytic properties poses significant challenges. By leveraging the structural versatility of nanocrystal aerogels, this study reports a precise control of Au-Pt bimetallic structures in three representative structural configurations, including segregated, alloy, and core-shell structures. Benefiting from a synergistic effect, these bimetallic aerogels demonstrate improved peroxidase- and glucose oxidase-like catalytic performances compared to their monometallic counterparts, unleashing tremendous potential in catalyzing the glucose cascade reaction. Notably, the segregated Au-Pt aerogel shows optimal catalytic activity, which is 2.80 and 3.35 times higher than that of the alloy and core-shell variants, respectively. This enhanced activity is attributed to the high-density Au-Pt interface boundaries within the segregated structure, which foster greater substrate affinity and superior catalytic efficiency. This work not only sheds light on the structure-property relationship of bimetallic catalysts but also broadens the application scope of aerogels in biosensing and biological detections.
Involved research facilities
- Ion Beam Center DOI: 10.17815/jlsrf-3-159
Related publications
- DOI: 10.17815/jlsrf-3-159 is cited by this (Id 39744) publication
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Advanced Materials 36(2024), 2405200
DOI: 10.1002/adma.202405200
Permalink: https://www.hzdr.de/publications/Publ-39744
Data publication: Simulation results on Aminophenyl Viologen
Mitrofanov, A.; Dreimann, O.; Zakirova, K.; Waentig, A. L.; Wrzesińska-Lashkova, A.; Kuc, A. B.; Ruck, M.; Vaynzof, Y.; Feng, X.; Voit, B.
Abstract
Structural and electronic properties simulated using DFT/PBE level of theory with TS dispersion correction as implemented in FHI-Aims code.
Related publications
- DOI: 10.1021/acs.inorgchem.4c01711 references this (Id 39743) publication
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Narrow Bandgap 1D Lead Iodide Perovskite with Aminophenyl Viologen
ROBIS: 39027 has used this (Id 39743) publication of HZDR-primary research data
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Reseach data in the HZDR data repository RODARE
Publication date: 2024-07-26 Open access
DOI: 10.14278/rodare.3197
Versions: 10.14278/rodare.3198
License: CC-BY-4.0
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Permalink: https://www.hzdr.de/publications/Publ-39743
Paratellurite Nanowires as a Versatile Material for THz Phonon Polaritons
Mayer, R. A.; Wehmeier, L.; Torquato, M.; Chen, X.; Feres, F. H.; Maia, F. C. B.; Obst, M.; Kaps, F. G.; Luferau, A.; Klopf, J. M.; Gilbert Corder, S. N.; Bechtel, H. A.; González, J. C.; Viana, E. R.; Eng, L. M.; Kehr, S. C.; Freitas, R. O.; Barcelos, I. D.
Abstract
Polaritons, i.e., hybrid quasi-particles of light and matter resonances, have been extensively investigated due to their potential to enhance light–matter interactions. Although polaritonic applications thrive in the mid-infrared range, their extension to the terahertz (THz) range remains limited. Here, we present paratellurite (α-TeO2) nanowires, a versatile material acting as a platform for different types of phonon polaritons. Utilizing synchrotron infrared nanospectroscopy from 10 to 24 THz, we uncover the polaritonic properties of α-TeO2 nanowires, showcasing their dual functionality as both a Fabry–Pérot cavity and a waveguide for surface phonon polaritons. Furthermore, near-field measurements with a free-electron laser as a THz source reveal a localized optical contrast down to 5.5 THz, an indication of hyperbolic bands. Our findings complement the repertoire of polaritonic materials, with significant implications for advancing THz technologies.
Keywords: s-SNOM; FEL; THz; near-field; polariton; nanoscopy; phonons
Involved research facilities
- Radiation Source ELBE DOI: 10.17815/jlsrf-2-58
- F-ELBE
Related publications
- DOI: 10.17815/jlsrf-2-58 is cited by this (Id 39742) publication
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ACS Photonics 11(2024)10, 4323-4333
DOI: 10.1021/acsphotonics.4c01249
Downloads
- Secondary publication expected from 20.09.2025
Permalink: https://www.hzdr.de/publications/Publ-39742
Ultrafast switching of trions in 2D materials by terahertz photons
Venanzi., T.; Cuccu, M.; Perea-Causin, R.; Sun, X.; Samuel, B.; Erkensten, D.; Taniguchi., T.; Watanabe., K.; Malic., E.; Helm, M.; Winnerl, S.; Chernikovon, A.
Abstract
External control of optical excitations is key for manipulating light–matter coupling and is highly desirable for photonic technologies. Excitons in monolayer semiconductors emerged as a unique nanoscale platform in this context, offering strong light–matter coupling, spin–valley locking and exceptional tunability. Crucially, they allow electrical switching of their
optical response due to efficient interactions of excitonic emitters with free charge carriers, forming new quasiparticles known as trions and Fermi polarons. However, there are major limitations to how fast the light emission of these states can be tuned, restricting the majority of applications to an essentially static regime. Here we demonstrate switching of excitonic light
emitters in monolayer semiconductors on ultrafast picosecond time scales by applying short pulses in the terahertz spectral range following optical injection. The process is based on a rapid conversion of trions to excitons by absorption of terahertz photons inducing photo detachment. Monitoring time-resolved emission dynamics in optical-pump/terahertz-push
experiments, we achieve the required resonance conditions as well as demonstrate tunability of the process with delay time and terahertz pulse power. Our results introduce a versatile experimental tool for fundamental research of light-emitting excitations of composite Bose–Fermi mixtures and open up pathways towards technological developments of new types of nanophotonic device based on atomically thin materials.
Involved research facilities
- F-ELBE
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Nature Photonics (2024)
DOI: 10.1038/s41566-024-01512-0
Downloads
- Secondary publication expected from 23.09.2025
Permalink: https://www.hzdr.de/publications/Publ-39741
Curvilinear magnetism: fundamentals and applications
Abstract
Curvilinear magnetism is a framework, which helps understanding the impact of geometric curvature on complex magnetic responses of curved 1D wires and 2D shells [1-3]. This approach provides means to modify conventional or to launch novel functionalities by tailoring curvature and 3D shape of magnetic thin films and nanowires [3]. In this talk, we will address fundamentals of curvature-induced effects in magnetism and review the envisioned application scenarios. In particular, we will demonstrate that curvature allows tailoring fundamental anisotropic and chiral magnetic interactions and enables fundamentally new nonlocal chiral symmetry breaking effect [4]. The topology of the geometry of 3D shaped magnetic objects allows stabilizing multiple solitons within a confined nanoarchitecture [5]. Those are relevant for numerous research and technology fields ranging from non-conventional computing and spin-wave splitters for low-energy magnonics. The application potential of geometrically curved magnetic architectures is being explored as mechanically reshapeable magnetic field sensors for automotive applications, spin-wave filters, high-speed racetrack memory devices, magnetic soft robots [6] as well as on-skin interactive electronics relying on thin films [7-9] as well as printed magnetic composites [10,11] with appealing self-healing performance [12]. This opens perspectives for magnetoelectronics in smart wearables, interactive printed electronics and motivates further explorations towards the realization of eco-sustainable magnetic field sensing relying on biocompatible and biodegradable materials [13-15].
[1] P. Gentile et al., Electronic materials with nanoscale curved geometries. Nature Electronics (Review) 5, 551 (2022).
[2] P. Makushko et al., A tunable room-temperature nonlinear Hall effect in elemental bismuth thin films. Nature Electronics 7, 207 (2024).
[3] D. Makarov et al., New Dimension in Magnetism and Superconductivity: 3D and Curvilinear Nanoarchitectures. Advanced Materials (Review) 34, 2101758 (2022).
[4] O. M. Volkov et al., Chirality coupling in topological magnetic textures with multiple magnetochiral parameters. Nature Communications 14, 1491 (2023).
[5] O. Volkov et al., Three-dimensional magnetic nanotextures with high-order vorticity in soft magnetic wireframes. Nature Communications 15, 2193 (2024).
[6] M. Ha et al., Reconfigurable Magnetic Origami Actuators with On-Board Sensing for Guided Assembly. Advanced Materials 33, 2008751 (2021).
[7] G. S. Canon Bermudez et al., Magnetosensitive e-skins for interactive devices. Advanced Functional Materials (Review) 31, 2007788 (2021).
[8] J. Ge et al., A bimodal soft electronic skin for tactile and touchless interaction in real time. Nature Communications 10, 4405 (2019).
[9] G. S. Canon Bermudez et al., Electronic-skin compasses for geomagnetic field driven artificial magnetoception and interactive electronics. Nature Electronics 1, 589 (2018).
[10] M. Ha et al., Printable and Stretchable Giant Magnetoresistive Sensors for Highly Compliant and Skin-Conformal Electronics. Advanced Materials 33, 2005521 (2021).
[11] E. S. Oliveros Mata et al., Dispenser printed bismuth-based magnetic field sensors with non-saturating large magnetoresistance for touchless interactive surfaces. Advanced Materials Technologies 7, 2200227 (2022).
[12] R. Xu et al., Self-healable printed magnetic field sensors using alternating magnetic fields. Nature Communications 13, 6587 (2022).
[13] X. Wang et al., Printed magnetoresistive sensors for recyclable magnetoelectronics. J. Mater. Chem. A 12, 24906 (2024).
[14] E. S. Oliveros Mata et al., Magnetically aware actuating composites: Sensing features as inspiration for the next step in advanced magnetic soft robotics. Phys. Rev. Appl. (Review) 20, 060501 (2023).
[15] L. Guo et al., Printable magnetoresistive sensors: A crucial step toward unconventional magnetoelectronics. Chinese Journal of Structural Chemistry (Review) 100428 (2024).
Keywords: curvilinear magnetism; shapeable magnetoelectronics; printed magnetoelectronics; magnetic composites
Involved research facilities
- Ion Beam Center DOI: 10.17815/jlsrf-3-159
Related publications
- DOI: 10.17815/jlsrf-3-159 is cited by this (Id 39740) publication
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Lecture (others)
Seminar of the Department of Materials Science, 17.10.2024, Shanghai, China
Permalink: https://www.hzdr.de/publications/Publ-39740
Probing CLFV with the Mu2e Experiment at Fermilab
Abstract
Presentation at "International Workshop on Baryon and Lepton Number Violation", Karlsruhe (Germany), Ovtober 8-11, 2024
Keywords: Mu2e; CLFV; FNAL
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Invited lecture (Conferences)
International Workshop on Baryon and Lepton Number Violation, 08.-11.10.2024, Karlsruhe, Germany
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Permalink: https://www.hzdr.de/publications/Publ-39739
Predicting the electronic structure of matter at scale with machine learning
Abstract
In this presentation, I will discuss our recent advancements in utilizing machine learning to significantly enhance the efficiency of electronic structure calculations [1]. Specifically, I will focus on our efforts to accelerate Kohn-Sham density functional theory calculations by incorporating deep neural networks within the Materials Learning Algorithms framework [2,3]. Our results demonstrate substantial gains in calculation speed for metals across their melting point. Additionally, our implementation of automated machine learning has resulted in significant savings in computational resources when identifying optimal neural network architectures, laying the foundation for large-scale investigations [4]. Furthermore, I will present our most recent breakthrough, which enables neural-network-driven electronic structure calculations for systems containing over 100,000 atoms [5]. This achievement opens up new avenues for studying complex materials systems that were previously computationally intractable.
[1] L. Fiedler, K. Shah, M. Bussmann, A. Cangi, Phys. Rev. Materials, 6, 040301 (2022)
[2] A. Cangi, J. A. Ellis, L. Fiedler, D. Kotik, N. A. Modine, V. Oles, G. A. Popoola, S. Rajamanickam, S. Schmerler, J. A. Stephens, A. P. Thompson, Phys. Rev. B 104, 035120 (2021).
[3] J. Ellis, L. Fiedler, G. Popoola, N. Modine, J. Stephens, A. Thompson, A. Cangi, S. Rajamanickam, Phys. Rev. B, 104, 035120 (2021)
[4] L. Fiedler, N. Hoffmann, P. Mohammed, G. Popoola, T. Yovell, V. Oles, J. Austin Ellis, S. Rajamanickam, A. Cangi, Mach. Learn.: Sci. Technol., 3, 045008 (2022)
[5] L. Fiedler, N. Modine, S. Schmerler, D. Vogel, G. Popoola, A. Thompson, S. Rajamanickam, A. Cangi, npj. Comput. Mater., 9, 115 (2023)
Keywords: Artificial intelligence; Machine learning; Neural networks; Deep learning; Electronic structure theory; Density functional theory; Materials science
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Invited lecture (Conferences)
Nano-Seminar, 17.10.2024, Dresden, Deutschland
PURL: https://nano.tu-dresden.de/seminar/2024_10_17_attila-cangi
Permalink: https://www.hzdr.de/publications/Publ-39737
Intelligent Swarm: Concept, Design and Validation of Self-Organized UAVs Based on Leader–Followers Paradigm for Autonomous Mission Planning
Adoni, W. Y. H.; Lorenz, S.; Gloaguen, R.; Madriz Diaz, Y. C.; Singh, A.; Kühne, T. D.-S.
Abstract
Unmanned Aerial Vehicles (UAVs), commonly known as drones, are omnipresent and have grown in popularity due to their wide potential use in many civilian sectors. Equipped with sophisticated sensors and communication devices, drones can potentially form a multi-UAV system, also called an autonomous swarm, in which UAVs work together with little or no operator control. According to the complexity of the mission and coverage area, swarm operations require important considerations regarding the intelligence and self-organization of the UAVs. Factors including the types of drones, the communication protocol and architecture, task planning, consensus control, and many other swarm mobility considerations must be investigated. While several papers highlight the use cases for UAV swarms, there is a lack of research that addresses in depth the challenges posed by deploying an intelligent UAV swarm. Against this backdrop, we propose a computation framework of a self-organized swarm for autonomous and collaborative missions. The proposed approach is based on the Leader–Followers paradigm, which involves the distribution of ROS nodes among follower UAVs, while leaders perform supervision. Additionally, we have integrated background services that autonomously manage the complexities relating to task coordination, control policy, and failure management. In comparison with several research efforts, the proposed multi-UAV system is more autonomous and resilient since it can recover swiftly from system failure. It is also reliable and has been deployed on real UAVs for outdoor survey missions. This validates the applicability of the theoretical underpinnings of the proposed swarming concept. Experimental tests carried out as part of an area coverage mission with 6 quadcopters (2 leaders and 4 followers) reveal that the proposed swarming concept is very promising and inspiring for aerial vehicle technology. Compared with the conventional planning approach, the results are highly satisfactory, highlighting a significant gain in terms of flight time, and enabling missions to be achieved rapidly while optimizing energy consumption. This gives the advantage of exploring large areas without having to make frequent downtime to recharge and/or charge the batteries. This manuscript has the potential to be extremely useful for future research into the application of unmanned swarms for autonomous missions.
Keywords: UAV (unmanned aerial vehicle); RPAS; UAS; drones; multi-UAV systems; autonomous aerial swarm; unmanned aerial system; collaborative missions; ROS (robot operating system)
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Drones 8(2024)10, 575
DOI: 10.3390/drones8100575
Permalink: https://www.hzdr.de/publications/Publ-39736
FPGA-based measurements of the relative arrival time of a high-repetition rate, quasi-cw 4th generation light source
Ponomaryov, O.; Deinert, J.-C.; de Oliveira, T.; Ilyakov, I.; Prajapati, G. L.; Arshad, A.; Kuntzsch, M.; Kovalev, S.; Gensch, M.
Abstract
In this manuscript we demonstrate the successful implementation of reconfigurable field-programmable gate array (FPGA) technology into a pulse-resolved data acquisition (DAQ) system to achieve a femtosecond temporal resolution in ultrafast pump-probe experiments in real-time at large scale facilities. As a proof of a concept, electro-optic sampling (EOS) of terahertz waveforms radiated by a superradiant emitter of a quasi-cw accelerator operating at 50 kHz repetition rate and probed by external laser system is performed. Options for up-scaling the developed technique to a MHz range repetition rates are discussed.
Keywords: Accelerator-based light source; FPGA; THz radiation
Involved research facilities
- Radiation Source ELBE DOI: 10.17815/jlsrf-2-58
- T-ELBE
Related publications
- DOI: 10.17815/jlsrf-2-58 is cited by this (Id 39735) publication
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Review of Scientific Instruments 95(2024)10, 103008
DOI: 10.1063/5.0224246
Permalink: https://www.hzdr.de/publications/Publ-39735
Data Publication: Boron isotopic and mineral chemical composition in greisen-related Li-Fe micas at the Sadisdorf Li-Sn-(W-Cu) prospect, Erzgebirge, Germany: Pathways and mechanisms for hydrothermal lithium enrichment
Leopardi, D.; Gerdes, A.; Albert, R.; Krause, J.; Gutzmer, J.; Lehmann, B.; Burisch, M.
Abstract
Data set composed of sample descriptions, major and trace element compositions of micas, in-situ B isotopic analyses of micas and whole-rock B isotopic compositions of major lithologies at the Sadisdorf prospect.
Keywords: Li-Fe mica; Mineral geochemistry; B isotopes
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Reseach data in the HZDR data repository RODARE
Publication date: 2024-10-11 Restricted access
DOI: 10.14278/rodare.3193
Versions: 10.14278/rodare.3194
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Permalink: https://www.hzdr.de/publications/Publ-39734
Pathway to industrial application of heterotrophic organisms in critical metals recycling from e-waste
Golzar-Ahmadi, M.; Bahaloo-Horeh, N.; Pourhossein, F.; Norouzi, F.; Schönberger, N.; Hintersatz, C.; Chakankar, M. V.; Holuszko, M.; Anna, H. K.
Abstract
The transition to renewable energies and electric vehicles has triggered an unprecedented demand for metals.
Sustainable development of these technologies relies on effectively managing the lifecycle of critical raw materials, including their responsible sourcing, efficient use, and recycling. Metal recycling from electronic waste
(e-waste) is of paramount importance owing to ore-exceeding amounts of critical elements and high toxicity of
heavy metals and organic pollutants in e-waste to the natural ecosystem and human body. Heterotrophic microbes secrete numerous metal-binding biomolecules such as organic acids, amino acids, cyanide, siderophores,
peptides, and biosurfactants which can be utilized for eco-friendly and profitable metal recycling. In this review
paper, we presented a critical review of heterotrophic organisms in biomining, and current barriers hampering
the industrial application of organic acid bioleaching and biocyanide leaching. We also discussed how these
challenges can be surmounted with simple methods (e.g., culture media optimization, separation of microbial
growth and metal extraction process) and state-of-the-art biological approaches (e.g., artificial microbial community, synthetic biology, metabolic engineering, advanced fermentation strategies, and biofilm engineering).
Lastly, we showcased emerging technologies (e.g., artificially synthesized peptides, siderophores, and biosurfactants) derived from heterotrophs with the potential for inexpensive, low-impact, selective and advanced
metal recovery from bioleaching solutions
Keywords: Critical metals; Recycling; Bioleaching; E-waste; Circular economy; Resource recovery
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Biotechnology Advances 77(2024), 108438
DOI: 10.1016/j.biotechadv.2024.108438
Cited 1 times in Scopus
Permalink: https://www.hzdr.de/publications/Publ-39732
Trace element analysis and luminescence behavior of quartz in pegmatites of the Tørdal Region, Norway
Sittner, J.; Götze, J.; Müller, A.; Renno, A.; Ziegenrücker, R.; Pan, Y.
Abstract
This publication presents a study on the mineral chemistry and luminescence properties of quartz samples from pegmatites of the Tørdal region in Norway. A total of 12 samples were analyzed using Secondary Ion Mass Spectrometry (SIMS), Electron Paramagnetic Resonance Spectroscopy (EPR), and Cathodoluminescence (CL) to gain insights into their trace element concentration and distribution as well as their luminescence behavior. The samples are characterized by different Cl emissions at 450 nm, 500 nm 650 nm and an additional shoulder at 390 nm, which is only partially visible due to the absorption of the glass optics. Of these luminescence bands, the 500 nm band is the most dominant in most samples and it is characterized by an initial blue-green luminescence, which is not stable under electron irradiation. Moreover, it is characterized by a heterogeneous distribution within the samples. This luminescence can be mostly assigned to [AlO4/M+]0 defects, with charge compensation mostly achieved by Li+. Analyses by EPR spectroscopy prove the dominance of structurally bound Al, Li, and Ti ions in the investigated samples. Further analyses using SIMS mapping demonstrate that Na and K are mainly bound to micro fractures or inclusions, suggesting a limited role in the compensation of the luminescence centers. Additionally, the SIMS mappings show that some samples contain Al-rich clusters of 10 to 20 μm in diameter, whereas other trace elements are characterized by a homogeneous distribution. These clusters correspond to bright luminescence areas in size and shape and could potentially indicate H+ compensated [AlO4/M+]0 defects.
Keywords: Quartz; Trace elements; Cathodoluminescence; SIMS; EPR; Tørdal; Pegmatite
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Chemical Geology 670(2024), 122427
DOI: 10.1016/j.chemgeo.2024.122427
Permalink: https://www.hzdr.de/publications/Publ-39731
Immune modulatory microRNAs in tumors, their clinical relevance in diagnosis and therapy
Vaxevanis, C.; Bachmann, M.; Seliger, B.
Abstract
The importance of the immune system in regulating tumor growth by inducing immune cell-mediated cytotoxicity associated with patients’ outcomes has been highlighted in patients with cancer on treatment with different immunotherapeutics. However, tumors often escape immune surveillance, which is accomplished by different mechanisms. Recent studies demonstrated an essential role of small non-coding RNAs, such as microRNAs (miRNAs), in the post-transcriptional control of immune modulatory molecules. Multiple methods have been used to identify miRNAs targeting genes involved in escaping immune recognition including miRNAs targeting CTLA-4, PD-L1, HLA-G, components of the major histocompatibility class I antigen processing machinery (APM) as well as other immune response-relevant genes in tumors. Due to their function, these immune modulatory miRNAs can be used as (1) diagnostic and prognostic biomarkers allowing to discriminate between tumor stages and to predict the patients’ outcome as well as response and resistance to (immuno) therapies and as (2) therapeutic targets for the treatment of tumor patients. This review summarizes the role of miRNAs in tumor-mediated immune escape, discuss their potential as diagnostic, prognostic and predictive tools as well as their use as therapeutics including alternative application methods, such as chimeric antigen receptor T cells.
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Journal for ImmunoTherapy of Cancer 12(2024), e009774
DOI: 10.1136/jitc-2024-009774
Permalink: https://www.hzdr.de/publications/Publ-39729
Bridging the gap in electronic structure calculations via machine learning
Abstract
A highly efficient reconstruction method has been developed for the direct computation of Hamiltonian matrices in the atomic orbital basis from density functional theory calculations originally performed in the plane wave basis. This enables machine learning calculations of electronic structures on a large scale, which are otherwise not feasible with standard methods, and thus fills a methodological gap in terms of accessible length scales.
Keywords: Electronic structure structure; Density functional theory; Machine learning; Neural networks; Deep learning; Basis sets
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Nature Computational Science 4(2024), 729-730
DOI: 10.1038/s43588-024-00707-3
Permalink: https://www.hzdr.de/publications/Publ-39727
Characterizing Laser Transmission in the Relativistically Induced Transparency Regime for PW Laser-Driven Proton Acceleration
Umlandt, M. E. P.; Bernert, C.; Casati, G.; Cowan, T.; Dover, N. P.; Göthel, I.; Kiriyama, H.; Kluge, T.; Kon, A.; Kondo, K.; Kroll, F.; Liu, C.; Metzkes-Ng, J.; Najmudin, Z.; Nishiuchi, M.; Paschke-Brühl, F.-L.; Pausch, R.; Püschel, T.; Rana, V.; Rehwald, M.; Sakaki, H.; Vescovi Pinochet, M. A.; Wang, P.; Zeil, K.; Ziegler, T.; Schramm, U.
Abstract
Ion acceleration through compact laser-plasma sources holds great potential for diverse applications, from medical treatments to fusion experiments. Achieving the required beam quality parameters demands a deep understanding and precise control of the laser-plasma interaction process. Our ongoing collaborative research at DRACO PW (HZDR) and J-KAREN-P (KPSI) laser systems focuses on exploring the promising regime of Relativistically Induced Transparency (RIT).
In previous studies [1], we observed high-performance proton beams (>60 MeV) in an expanded foil case, showcasing an optimum at the onset of target transparency. Subsequent experiments revealed even higher proton energies beyond 100 MeV [2], emphasizing the important role of the transparency onset time in optimizing beam parameters and enhancing process robustness. We employ a combination of particle and laser diagnostics to explore the correlation between transparency onset and acceleration performance.
This contribution highlights our recent investigations into spectral and spatial components of transmission and emission arising from the laser-plasma interaction. Building upon established methodologies [3,4], our approach involves spectral interferometry, using the unperturbed laser beam as a reference, and correlating findings with proton acceleration performance. Our results suggest a promising avenue for a focused analysis of spectral and spatial distribution, offering additional insights into the complexities of the laser-plasma interaction process. By emphasizing these aspects, we aim to deepen our understanding of factors influencing ion acceleration, contributing to the optimization of beam quality parameters.
[1] Dover, N.P. et al.: Light Sci. Appl. 12, 71 (2023).
[2] Ziegler, T. et al.: Nat. Phys. accepted (2024).
[3] Bagnoud, V. et al.: Phys. Rev. Lett. 118, 255003 (2017).
[4] Williamson, S.D.R. et al.: Phys. Rev. Appl. 14, 034018 (2020).
Keywords: laser plasma; laser proton acceleration; high power laser; laser ion acceleration; laser solid interaction
Involved research facilities
- Draco
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Lecture (Conference)
EPS Conference on Plasma Physics 2024, 08.-12.07.2024, Salamanca, España -
Lecture (Conference)
Advanced Accelerator Concepts Workshop 2024, 21.-26.07.2024, Naperville, United States of America
Permalink: https://www.hzdr.de/publications/Publ-39725
Investigating Recurrent Matere Bonds in Pertechnetate Compounds
Grödler, D.; Burguera, S.; Frontera, A.; Strub, E.
Abstract
In this manuscript we evaluate the X-ray structure of five new pertechnetate derivatives of general formula [M(H₂O)₄(TcO₄)₂], M=Mg, Co, Ni, Cu, Zn (compounds 1–5) and one perrhenate compound Zn(H₂O)₄(ReO₄)₂ (6). In these complexes the metal center exhibits an octahedral coordination with the pertechnetate units as axial ligands. All compounds exhibit the formation of directional Tc⋅⋅⋅O Matere bonds (MaBs) that propagate the [M(H₂O)₄(TcO₄)₂], into 1D supramolecular polymers in the solid state. Such 1D polymers are linked, generating 2D layers, by combining additional MaBs and hydrogen bonds (HBs). Such concurrent motifs have been analyzed theoretically, suggesting the noncovalent σ-hole nature of the MaBs. The interaction energies range from weak (~ −2 kcal/mol) for the MaBs to strong (~ −30 kcal/mol) for the MaB+HB assemblies, where HB dominates. In case of M=Zn, the corresponding perrhenate Zn(H₂O)₄(ReO₄)₂ complex, has been also synthesized for comparison purposes, resulting in the formation of an isostructural X-ray structure, corroborating the structure-directing role of Matere bonds.
Keywords: Pertechnetate; Perrhenate; matere bonds; supramolecular chemistry
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Chemistry - A European Journal 30(2024)22
DOI: 10.1002/chem.202400100
Cited 3 times in Scopus
Permalink: https://www.hzdr.de/publications/Publ-39722
Trace-scale extraction of carrier-free tungsten radioisotope as a homolog of Sg using ionic liquid from acid solutions: Kinetic study
Attallah, M. F.; Elchine, D.; Grödler, D.; Margreiter, R.; Maslo, M.; Michel, M.; Petter Omtvedt, J.; Strub, E.; von Döllen, S.
Abstract
This study aimed to find a rapid extraction system for the preparation of a Seaborgium (Sg) aqueous chemistry experiment in the future. A new approach for extraction of ¹⁸¹W tracer as a lighter homolog of (Sg) by ionic liquids is explored. A natural tantalum target was activated by a beam of 9 MeV proton at Cologne University to produce carrier-free ¹⁸¹W. The preliminary batch extraction experiments of the carrier-free ¹⁸¹W from HCl and H₂SO₄ solutions have been evaluated. Different batch extraction parameters such as feed acidity, diluent type, ionic strength (KCl feed) and reducing agent as a function of time were explored. The obtained results demonstrated that the highest distribution of carrier-free ¹⁸¹W from 0.001 M acidic solutions using the used ionic liquid is observed. A significant rapid kinetic for the extraction of trace-scale using the used ionic liquid is achieved within 5 sec. The preliminary results are necessary to design the upcoming aqueous experiments of Sg. The next goal will be on-line experiments with the centrifuge system SISAK to develop the aqueous chemistry extraction of Sg using the most promising and adequate experimental setup.
Keywords: Chemistry of superheavy elements; Seaborgium; Separation of radioisotopes; Ionic liquid
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Separation and Purification Technology 331(2024)
DOI: 10.1016/j.seppur.2023.125418
Cited 2 times in Scopus
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Permalink: https://www.hzdr.de/publications/Publ-39721
Pertechnetates – A Structural Study Across the Periodic Table
Strub, E.; Grödler, D.; Zaratti, D.; Yong, C.; Dünnebier, L.; Bazhenova, S.; Roca Jungfer, M.; Breugst, M.; Zegke, M.
Abstract
The number of crystal structures of pertechnetates derived from aqueous solutions has been expanded from seven to over 30. We report the conversion of NH₄TcO₄ to aqueous HTcO₄ via acidic cation exchange. This is followed by the synthesis and structural elucidation of pertechnetate salts of alkaline earth (AE), transition metal I and lanthanoids (Ln) elements. Various degrees of hydration and coordination are discussed. Where possible, a comparison with the perrhenate homologues is made. The described syntheses and materials may be used as novel starting materials for extended technetium research.
Keywords: Technetium; Pertechnetates; Pertechnetic Acid; Crystallography
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Chemistry - A European Journal 30(2024)26
DOI: 10.1002/chem.202400131
Cited 1 times in Scopus
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Permalink: https://www.hzdr.de/publications/Publ-39719
Electronic Lieb Lattice Signatures Embedded in 2D Polymers with Square Pore
Zhang, Y.
Abstract
Exotic band features, such as Dirac cones and flat bands, arise directly from the lattice symmetry of materials. The Lieb lattice is one of the most intriguing topologies, because it possesses both Dirac cones and flat bands which intersect at the Fermi level. However, the synthesis of Lieb lattice materials remains a challenging task. Here, we explore two-dimensional polymers (2DPs) derived from zinc-phthalocyanine (ZnPc) building blocks with a square lattice (sql) as potential electronic Lieb lattice materials. By systematically varying the linker length (ZnPc-xP), we found that some ZnPc-xP exhibit a characteristic Lieb lattice band structure. Interestingly though, fes bands are also observed in ZnPc-xP. The coexistence of fes and Lieb in sql 2DPs challenges the conventional perception of the structure–electronic structure relationship. In addition, we show that manipulation of the Fermi level, achieved by electron removal or atom substitution, effectively preserves the unique characteristics of Lieb bands. The Lieb Dirac bands of ZnPc-4P shows a non-zero Chern number. Our discoveries provide a fresh perspective on 2DPs and redefine the search for Lieb lattice materials into a well-defined chemical synthesis task.
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Poster
Saxony Meets Lower Silesia: Science Across Borders, 17.06.2024, Dresden, Germany
Permalink: https://www.hzdr.de/publications/Publ-39716
Prospects for free-electron lasers powered by plasma-wakefield-accelerated beams
Galletti, M.; Assmann, R.; Couprie, M.-E.; Ferrario, M.; Giannessi, L.; Irman, A.; Pompili, R.; Wang, W.
Abstract
Plasma-wakefield-based acceleration technology has the potential to revolutionize the field of particle accelerators. By providing acceleration gradients orders of magnitude larger than conventional radiofrequency particle accelerators, this technology allows accelerators to be reduced to the centimetre length scale. It also provides a new compact approach for driving free-electron lasers, a valuable source of high-brilliance ultrashort coherent radiation within the infrared to X-ray spectral range for the study of subatomic matter, ultrafast dynamics of complex systems and X-ray nonlinear optics, among other applications. Several laboratories around the world are working on the realization of these new light sources, exploring different configurations for the plasma wakefield driver beam, plasma stage design and operational regime. This Review describes the operating principles of plasma accelerators, an overview of recent experimental milestones for plasma-driven free-electron lasers in self-amplified spontaneous emission and seeded configurations, and highlights the remaining major challenges in the field.
Keywords: plasma driven free electron laser
Involved research facilities
- Draco
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Nature Photonics 18(2024), 780-791
DOI: 10.1038/s41566-024-01474-3
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Permalink: https://www.hzdr.de/publications/Publ-39713
Data publication: Application of Phage Surface Display for the Identification of Eu3+-binding Peptides
Techert, G.; Drobot, B.; Braun, R.; Bloß, C.; Schönberger, N.; Matys, S.; Pollmann, K.; Lederer, F.
Abstract
1. Sequenzierdaten als Excel-File zu Europiumion-bindenden Peptiden
2. TRLFS-Rohdaten zu Bindungsstudien von potenziell Europiumion-bindenden Peptiden mit Europiumionen
3. TRLFS-Diagramme zu Bindungsstudien von potenziell Europiumion-bindenden Peptiden mit Europiumionen
Keywords: europium; REE recovery; phage surface display; peptides; next generation sequencing
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Reseach data in the HZDR data repository RODARE
Publication date: 2024-10-02 Open access
DOI: 10.14278/rodare.3182
Versions: 10.14278/rodare.3183
License: CC-BY-4.0
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Permalink: https://www.hzdr.de/publications/Publ-39712
Wettability-dependent dissolution dynamics of oxygen bubbles on Ti64 substrates
Dai, H.; Yang, X.; Schwarzenberger, K.; Heinrich, J.; Eckert, K.
Abstract
In this study, the dissolution of a single oxygen bubble on a solid surface, here Titanium alloy Ti64, in ultrapure water with different oxygen undersaturation levels is investigated. For that purpose, a combination of shadowgraph technique and planar laser-induced fluorescence is used to measure simultaneously the changes in bubble geometry and in the dissolved oxygen concentration around the bubble. Two different wettabilities of the Ti64 surface are adjusted by using plasma-enhanced chemical vapor deposition. The dissolution process on the solid surface involves two distinct phases, namely bouncing of the oxygen bubble at the Ti64 surface and the subsequent dissolution of the bubble, primarily by diffusion. By investigating the features of oxygen bubbles bouncing, it was found that the boundary layer of dissolved oxygen surrounding the bubble surface is redistributed by the vortices emerging during bouncing. This establishes the initial conditions for the subsequent second dissolution phase of the oxygen bubbles on the Ti64 surfaces. In this phase, the mass transfer of O2 proceeds non-homogeneously across the bubble surface, leading to an oxygen accumulation close to the Ti64 surface. We further show that the main factor influencing the differences in the dynamics of O2 bubble dissolution is the variation in the surface area of the bubbles available for mass transfer, which is determined by the substrate wettability. As a result, dissolution proceeds faster at the hydrophilic Ti64 surface due to the smaller contact angle, which provokes a larger surface area.
Keywords: Uncoated and coated Ti64 substrate; PLIF; Shadowgraph measurement; Concentration gradient; Bubble shape
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International Journal of Heat and Mass Transfer 236(2025), 126240
Online First (2024) DOI: 10.1016/j.ijheatmasstransfer.2024.126240
Permalink: https://www.hzdr.de/publications/Publ-39708
An SRF gun driving the ELBE IR-FEL with up to 1mA in CW
Abstract
At the electron accelerator for beams with high brilliance and low emittance (ELBE), the second version of a superconducting radio-frequency (SRF) photoinjector was brought into operation in 2014. After a period of commissioning, a gradual transfer to routine operation took place in 2017, so that now more than 1800h of user beam are generated every year. In addition to this routine operation with a few tens of microamperes, another important goal, the generation of an average current of 1 mA, which is high for electron linear accelerators, could now be demonstrated with our SRF gun. At the same time, this beam was already accelerated to almost 30 MeV by the ELBE LINAC and irradiated in one of the IR-FELs. This is particularly important with regard to the successor of the ELBE accelerator called DALI, which will be also fed by an SRF gun with a high average current. The contribution presents the most important steps for achieving the full beam current and summarizes related measurement results and findings. No fundamental difficulties were identified.
Keywords: SRF gun; photocathode; superconducting electron source; injector; ELBE; high current; mA; IR FEL
Involved research facilities
- Radiation Source ELBE DOI: 10.17815/jlsrf-2-58
- Superconducting Electron Linear Accelerator
- SRF Gun
Related publications
- DOI: 10.17815/jlsrf-2-58 is cited by this (Id 39705) publication
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Invited lecture (Conferences)
10th Matter and Technologies annual meeting, 17.-20.09.2024, Berlin, Deutschland
PURL: https://indico.desy.de/event/45079/contributions/174026/ -
Invited lecture (Conferences)
69th ICFA Advanced Beam Dynamics Workshop on Energy Recovery Linacs (ERL2024), 24.-27.09.2024, Tsukuba, Japan -
Lecture (others)
Annual Gun Cluster Meeting 2024, 20.06.2024, Berlin, Deutschland
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Permalink: https://www.hzdr.de/publications/Publ-39705
Differential pressure measurements in bubble columns of different diameter, operated with various physical systems
Marchini, S.; Kipping, R.; Tim Dalu, K.
Abstract
The dataset was acquired over several measurement campaigns and contains differential pressure measurements in bubble columns of several diameters (100, 150, 330 mm) operated with gas in continuum (dry air) and liquid in batch. The fact that no humidification was provided was shown to have negligible influence. Liquid temperature was between 20-22°C. Pressure was atmospheric (column open to the environment).
For additional details, refer to the READ_ME and DETAILS_Setup files included in the dataset.
Keywords: bubble column; gas holdup; differential pressure; flow map
Related publications
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Gas Hold-up Estimation in Bubble Columns using Wall Pressure Fluctuations and …
ROBIS: 39567 has used this (Id 39704) publication of HZDR-primary research data
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Reseach data in the HZDR data repository RODARE
Publication date: 2024-07-17 Restricted access
DOI: 10.14278/rodare.3057
Versions: 10.14278/rodare.3058
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Permalink: https://www.hzdr.de/publications/Publ-39704
Graphene bilayer as a template for manufacturing novel encapsulated 2D materials
Krasheninnikov, A.; Lin, Y.-C.; Suenaga, K.
Abstract
Bilayer graphene (BLG) has recently been used as a tool to stabilize the encapsulated single sheets of various layered materials and tune their properties. It was also discovered that the protecting action of graphene sheets makes it possible to synthesize completely new two-dimensional materials (2DMs) inside BLG by intercalating
various atoms and molecules. In comparison to the bulk graphite, BLG allows for easier intercalation and much larger increase in the inter-layer separation of the sheets. Moreover, it enables studying the atomic structure of the intercalated 2DM using high-resolution transmission electron microscopy. In this review, we summarize the recent
progress in this area, with a special focus on new materials created inside BLG. We compare the experimental findings with the theoretical predictions, pay special attention to the discrepancies and outline the challenges in the field. Finally, we discuss unique opportunities offered by the intercalation into 2DMs beyond graphene and their
heterostructures.
Keywords: 2D materials; intercalation; First-principles calculations
Involved research facilities
- Ion Beam Center DOI: 10.17815/jlsrf-3-159
Related publications
- DOI: 10.17815/jlsrf-3-159 is cited by this (Id 39703) publication
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Nano Letters 24(2024)41, 12733-12740
DOI: 10.1021/acs.nanolett.4c03654
Permalink: https://www.hzdr.de/publications/Publ-39703
Data publication: Effects of mosaic crystal instrument functions on x-ray Thomson scattering diagnostics
Gawne, T. D.; Bellenbaum, H.; Fletcher, L. B.; Appel, K.; Bähtz, C.; Bouffetier, V.; Brambrink, E.; Brown, D.; Cangi, A.; Descamps, A.; Goede, S.; Hartley, N. J.; Herbert, M.-L.; Hesselbach, P.; Höppner, H.; Humphries, O. S.; Konôpková, Z.; Laso García, A.; Lindqvist, B.; Lütgert, J.; MacDonald, M. J.; Makita, M.; Martin, W.; Mishchenko, M.; Moldabekov, Z.; Nakatsutsumi, M.; Naedler, J.-P.; Neumayer, P.; Pelka, A.; Qu, C.; Randolph, L.; Rips, J.; Toncian, T.; Vorberger, J.; Wollenweber, L.; Zastrau, U.; Kraus, D.; Preston, T. R.; Dornheim, T.
Abstract
Datasets of various model source and instrument functions, simulations of dynamic structure factors, and experimental data from the publications, as well as figures.
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- DOI: 10.1063/5.0222072 references this (Id 39702) publication
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Effects of mosaic crystal instrument functions on x-ray Thomson scattering …
ROBIS: 39699 has used this (Id 39702) publication of HZDR-primary research data
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Reseach data in the HZDR data repository RODARE
Publication date: 2024-10-01 Open access
DOI: 10.14278/rodare.3179
Versions: 10.14278/rodare.3180
License: CC-BY-4.0
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Permalink: https://www.hzdr.de/publications/Publ-39702
Investigation of the interactions of microorganisms with uranium in anthropogenic contaminated waters as basis for the development of a bioremediation technology. (Investigación de las interacciones de los microorganismos con el uranio en aguas contaminadas de origen antropogénico como base para el desarrollo de una tecnología de biorremediación)
Abstract
Uranium (U) mining has left a legacy of environmental contamination in the Federal States of Saxony and Thuringia (Germany). High concentrations of U and other heavy metals pose a potential threat to both the environment and human health, through contamination of soil and water. Additionally, it is well documented that other human activities, such as agronomic practices and military conflicts, have contributed to increasing the concentration of these contaminants. However, U has become one of the world's most important elements in the last 60 years due to its potential use in nuclear energy production. Therefore, it is essential to develop environmental rehabilitation programs in affected areas, along with adopting waste management practices that promote sustainability, including the possibility of recovering U from waste for reuse within the concept of circular economy.
Traditionally, physicochemical based conventional technologies have been used to remediate environments contaminated with U. However, these approaches tend to be costly, complex to apply, and ineffective for low concentrations of U. Hence, a promising alternative, less expensive, easy to implement, and effective for low U concentrations is bioremediation, based on the interaction mechanisms of biological systems with U. Based on extensive available literature, the main suggested strategies for U bioremediation include two approaches: biomineralization of U(VI) phosphates under oxic conditions and enzymatic reduction under anoxic conditions from soluble, highly mobile, and bioavailable U(VI) to insoluble, less mobile, and thus less bioavailable U(IV).
The aim of this PhD thesis was to characterize, through a multidisciplinary approach, two former German mine waters contaminated with U, Schlema-Alberoda and Pöhla (Wismut GmbH), in order to design a future U bioremediation strategy based on biostimulation of the native U-reducing microbial community.
The bioremediation of contaminated waters with low U concentrations shows a significant challenge, which can be addressed by stimulating U-reducing bacterial activity, as described in this PhD thesis. Moreover, this study not only provides new insights on the reduction of U(VI) to U(IV) but also emphasizes that the resulting product, U(V), is more stable than uraninite, thus increasing the potential of this strategy, considering the risk of U reoxidation.
Keywords: Uranium; Mine Water; Bioremediation
Involved research facilities
- Rossendorf Beamline at ESRF DOI: 10.1107/S1600577520014265
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- DOI: 10.1107/S1600577520014265 is cited by this (Id 39701) publication
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Doctoral thesis
University of Granada, Granada, Spain, 2024
Mentor: Raff, J.; Merroun, M. L.; Krawczyk-Bärsch, E
372 Seiten
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Permalink: https://www.hzdr.de/publications/Publ-39701
Effects of mosaic crystal instrument functions on x-ray Thomson scattering diagnostics
Gawne, T. D.; Bellenbaum, H.; Fletcher, L. B.; Appel, K.; Bähtz, C.; Bouffetier, V.; Brambrink, E.; Brown, D.; Cangi, A.; Descamps, A.; Goede, S.; Hartley, N. J.; Herbert, M.-L.; Hesselbach, P.; Höppner, H.; Humphries, O. S.; Konôpková, Z.; Laso García, A.; Lindqvist, B.; Lütgert, J.; MacDonald, M. J.; Makita, M.; Martin, W.; Mishchenko, M.; Moldabekov, Z.; Nakatsutsumi, M.; Naedler, J.-P.; Neumayer, P.; Pelka, A.; Qu, C.; Randolph, L.; Rips, J.; Toncian, T.; Vorberger, J.; Wollenweber, L.; Zastrau, U.; Kraus, D.; Preston, T. R.; Dornheim, T.
Abstract
Mosaic crystals, with their high integrated reflectivities, are widely employed in spectrometers used to diagnose high energy density systems. X-ray Thomson scattering (XRTS) has emerged as a powerful diagnostic tool of these systems, providing in principle direct access to important properties such as the temperature via detailed balance. However, the measured XRTS spectrum is broadened by the spectrometer instrument function (IF), and without careful consideration of the IF one risks misdiagnosing system conditions. Here, we consider in detail the IF of 40 and 100 μm mosaic Highly Annealed Pyrolytic Graphite crystals, and how the broadening varies across the spectrometer in an energy range of 6.7–8.6 keV. Notably, we find a strong asymmetry in the shape of the IF toward higher energies. As an example, we consider the effect of the asymmetry in the IF on the temperature inferred via XRTS for simulated 80 eV CH plasmas and find that the temperature can be overestimated if an approximate symmetric IF is used. We, therefore, expect a detailed consideration of the full IF will have an important impact on system properties inferred via XRTS in both forward modeling and model-free approaches.
Involved research facilities
- HIBEF
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Data publication: Effects of mosaic crystal instrument functions on x-ray …
ROBIS: 39702 HZDR-primary research data are used by this (Id 39699) publication
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Journal of Applied Physics 136(2024), 105902
DOI: 10.1063/5.0222072
Permalink: https://www.hzdr.de/publications/Publ-39699
Investigation of the interactions of microorganisms with uranium in anthropogenic contaminated waters as basis for the development of a bioremediation technology
Newman Portela, A.; Kvashnina, K.; Bazarkina, E.; Roßberg, A.; Bok, F.; Kassahun, A.; Raff, J.; Merroun, M. L.; Krawczyk-Bärsch, E.
Abstract
At the technical colloquium on September 5th, Antonio Newman will present the findings of his PhD thesis. This project was developed in collaboration between the University of Granada (Spain) and the Helmholtz-Zentrum Dresden-Rossendorf (Germany), in collaboration with Wismut GmbH.
The project first geochemically characterized the mine water from Schlema-Alberoda and Pöhla using Inductively Coupled Plasma Mass Spectrometry (ICP-MS) and High Pressure Ion Chromatography (HPIC). Simultaneously, it analysed the microbial community through sequencing of bacterial 16S rRNA and fungal ITS genes. Additionally, this work explored key metabolic pathways involved in the biogeochemical cycles of sulphur, nitrogen, and carbon using metatranscriptomic analysis to understand the differences in U concentrations between the two mine waters. The study also involved isolating, identifying, and biochemically characterizing fungi from these waters, searching for strains with U immobilization potential. Finally, a complementary bioremediation strategy was designed and optimized to reduce U in the Schlema-Alberoda mine water, using the native bacterial community and glycerol as an electron donor, while characterizing the reduced U products with spectroscopic (e.g., High-Energy-Resolution Fluorescence Detected X-Ray Absorption Near Edge Structure (HERFD-XANES) and (Extended X-Ray Absorption Fine Structure (EXAFS)) and microscopic techniques (e.g., HRTEM).
The most notable findings of this PhD thesis include the effectiveness of using glycerol as an electron donor to stimulate the native microbial community involved in reducing soluble U in the Schlema-Alberoda mine water as a bioremediation strategy. Additionally, the study reports not only the reduction of U(IV) but also surprisingly high proportions of biogenic stable U(V), which had not been previously documented in the literature.
Keywords: Uranium; Mine Water; Bioremediation
Involved research facilities
- Rossendorf Beamline at ESRF DOI: 10.1107/S1600577520014265
Related publications
- DOI: 10.1107/S1600577520014265 is cited by this (Id 39698) publication
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Lecture (others)
Wismut GmbH - Technisches Kolloquium, 05.09.2024, Chemnitz, Germany
Permalink: https://www.hzdr.de/publications/Publ-39698
Heat flow data from the fungus Schizophyllum commune: example file for the software tool METABOLATOR
Fahmy, K.; Günther, A.; Bertheau, R.; Pape, D.
Abstract
The Excel file contains heat flow data from Schizophyllum commune cultures grown at 30 °C at different glucose concentrations. Measurements were carried out with a TAMIII instrument (TA-Waters) using 4 mL ampoules filled with 2 mL of growth medium.The heat flow curves show an oxidative phase followed by a fermentative phase at high glucose concentration. The two corresponding peaks can be evaluated indepndently by chosing the appropriate heat range. (The publication DOI:10.14278/rodare.3152 contains these data with the according analysis results). The Excel file serves also as a template for users to paste in their raw data. The format must not be changed for successful upload in METABOLATOR (DOI: 10.14278/rodare.3150). METABOLATOR is still being developed. Comments, reports on errors, suggestions can be sent to metabolator@hzdr.de
Keywords: metabolator; microcalorimetry; microbes; bacteria; growth; kinetics
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Reseach data in the HZDR data repository RODARE
Publication date: 2024-09-30 Open access
DOI: 10.14278/rodare.3175
Versions: 10.14278/rodare.3176
License: CC-BY-4.0
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Data publication: Gallium recovery from red mud: Integration of solvent extraction and siderophore assisted technologies
Dhiman, S.; Fuloria, N.; Ghosh, A.; Chaudhary, S.; Ziauddin Ahammad, S.; Tsushima, S.; Kelly, N.; Jain, R.
Abstract
The raw data that was used in the study.
Keywords: Leaching; GaLIophore; Cyphos IL 104; Desferrioxamine B; Density functional theory
Related publications
- DOI: 10.1016/j.jenvman.2024.122374 references this (Id 39691) publication
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Gallium recovery from red mud: Integration of solvent extraction and …
ROBIS: 39690 has used this (Id 39691) publication of HZDR-primary research data
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Reseach data in the HZDR data repository RODARE
Publication date: 2024-10-09 Open access
DOI: 10.14278/rodare.3187
Versions: 10.14278/rodare.3192 | 3188
License: CC-BY-4.0
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Gallium recovery from red mud: Integration of solvent extraction and siderophore assisted technologies
Dhiman, S.; Fuloria, N.; Ghosh, A.; Chaudhary, S.; Ziauddin Ahammad, S.; Tsushima, S.; Kelly, N.; Jain, R.
Abstract
Gallium (Ga) recovery from the red mud, though important has never been successful due to several technical and economic reasons such as contaminant interference and the high cost of membranes due to their faster saturation resulting in the clogging of membranes with contaminants. This study demonstrated the recovery of Ga by a combination of HCl-based leaching, Fe/Al/Ti separation, and recovery of Ga using Cyphos IL 104-based solvent extraction and complexation of Ga with desferrioxamine B as a proof-of-principle of the GaLIophore technology. The main leaching parameters such as concentrations of acids, time and temperature of the reaction, and solid-to-liquid ratio have been systematically investigated. The optimal leaching conditions were determined as 4 mol/L HCl, 2 h time, 80 °C temperature, and solid-to-liquid ratio 1:20 (g/mL) attaining a more than 90% leaching of Ga. Subsequently, more than 99% Ga was extracted from the leachate using 0.05 mol/L Cyphos IL 104 at A:O ratio 1 and stripped by 0.01 mol/L H2SO4 at O:A ratio 1 from the organic phase. Desferrioxamine B (DFOB) demonstrated selectivity by complexing with more than 90% Ga in a stripped solution. The interaction between extractable species of Ga and Cyphos IL 104 was studied by Density Functional Theory (DFT) calculations and infrared spectroscopy. The whole process demonstrated the recovery of Ga by more than 80% present in the red mud. Further, the preliminary economic analysis suggests that the process can be profitable when Fe, Al, Sc, and Ga are recovered at a minimum rate of 50, 50, 75, and 75%.
Keywords: Leaching; GaLIophore; Cyphos IL 104; Desferrioxamine B; Density functional theory
Related publications
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Data publication: Gallium recovery from red mud: Integration of solvent …
ROBIS: 39691 HZDR-primary research data are used by this (Id 39690) publication
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Journal of Environmental Management 370(2024), 122374
DOI: 10.1016/j.jenvman.2024.122374
Permalink: https://www.hzdr.de/publications/Publ-39690
Einstein–Stokes relation for small bubbles at the nanoscale
Zhou, Y.; Huang, M.; Tian, F.; Shi, X.; Zhang, X.
Abstract
As the physicochemical properties of ultrafine bubble systems are governed by their size, it is crucial to determine the size and distribution of such bubble systems. At present, the size or size distribution of nanometer-sized bubbles in suspension is often measured by either dynamic light scattering or the nanoparticle tracking analysis. Both techniques determine the bubble size via the Einstein–Stokes equation based on the theory of the Brownian motion. However, it is not yet clear to which extent the Einstein–Stokes equation is applicable for such ultrafine bubbles. In this work, using atomic molecular dynamics simulation, we evaluate the applicability of the Einstein–Stokes equation for gas nanobubbles with a diameter less than 10 nm, and for a comparative analysis, both vacuum nanobubbles and copper nanoparticles are also considered. The simulation results demonstrate that the diffusion coefficient for rigid nanoparticles in water is found to be highly consistent with the Einstein–Stokes equation, with slight deviation only found for nanoparticle with a radius less than 1 nm. For nanobubbles, including both methane and vacuum nanobubbles, however, large deviation from the Einstein–Stokes equation is found for the bubble radius larger than 3 nm. The deviation is attributed to the deformability of large nanobubbles that leads to a cushioning effect for collision-induced bubble diffusion.
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Journal of Chemical Physics 160(2024), 054109
DOI: 10.1063/5.0189490
Cited 1 times in Scopus
Permalink: https://www.hzdr.de/publications/Publ-39688
Detectors and Shieldings: Past and Future at LUNA
Ananna, C.; Barbieri, L.; Boeltzig, A.; Campostrini, M.; Casaburo, F.; Compagnucci, A.; Csedreki, L.; Gesue, R. M.; Marsh, J.; Mercogliano, D.; Piatti, D.; Robb, D.; Sidhu, R. S.; Skowronski, J.
Abstract
Nuclear reactions are responsible for the chemical evolution of stars, galaxies and the Universe. Unfortunately, at temperatures of interest for nuclear astrophysics, the cross-sections of the thermonuclear reactions are in the pico- to femto-barn range and thus measuring them in the laboratory is extremely challenging. In this framework, major steps forward were made with the advent of underground nuclear astrophysics, pioneered by the Laboratory for Underground Nuclear Astrophysics (LUNA). The cosmic background reduction by several orders of magnitude obtained at LUNA, however, needs to be combined with high-performance detectors and dedicated shieldings to obtain the required sensitivity. In the present paper, we report on the recent and future detector-shielding designs at LUNA.
Keywords: Nuclear Astrophysics; Gran Sasso National Laboratory (LNGS); Laboratory for Underground Nuclear Astrophysics (LUNA); Radiation Detection; Radiation Shielding
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Universe 10(2024)5, 228
DOI: 10.3390/universe10050228
Permalink: https://www.hzdr.de/publications/Publ-39687
SU(2) gauge theory with one and two adjoint fermions towards the continuum limit
Athenodorou, A.; Bennett, E.; Bergner, G.; Butti, P.; Lenz, J.; Lucini, B.
Abstract
We provide an extended lattice study of the SU(2) gauge theory coupled to one Dirac fermion flavour (Nf=1Nf=1) transforming in the adjoint representation as the continuum limit is approached. This investigation is supplemented by numerical results obtained for the SU(2) gauge theory with two Dirac fermion flavours (Nf=2Nf=2) transforming in the adjoint representation, for which we perform numerical investigations at a single lattice spacing value, which is analysed together with earlier calculations. The purpose of our study is to advance the characterisation of the infrared properties of both theories, which previous investigations have concluded to be in the conformal window. For both, we determine the mass spectrum and the anomalous dimension of the fermion condensate using finite-size hyperscaling of the spectrum, mode number analysis of the Dirac operator (for which we improve on our previous proposal) and the ratio of masses of the lightest spin-2 particle over the lightest scalar. All methods provide a consistent picture, with the anomalous dimension of the condensate γ∗γ∗ decreasing significantly as one approaches the continuum limit for the Nf=1Nf=1 theory towards a value consistent with γ∗=0.174(6)γ∗=0.174(6), while for Nf=2Nf=2 the anomalous dimension decreases more slowly with ββ. A chiral perturbation theory analysis show that the infrared behaviour of both theories is incompatible with the breaking of chiral symmetry.
Keywords: High Energy Physics
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Contribution to WWW
https://arxiv.org/abs/2408.00171
DOI: 10.48550/arXiv.2408.00171
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DRACO-HELIPORT integration for metadata enhanced data-acquisition
Lokamani, M.; Pape, D.; Knodel, O.; Bock, S.; Schramm, U.; Kelling, J.; Juckeland, G.
Abstract
The Dresden laser acceleration source (DRACO) is a state-of-the-art high-power ultra-short pulse laser system[1,2],
that uses an Amplitude Technologies Pulsar architecture to form main and diagnostics beams at different focal lengths and target density conditions.
The setup can deliver from 6J to 45J of pulse energy at a typical pulse duration of 30fs and a typical frequency of 1Hz.
During the diagnostic phase, the beam characteristics are recorded in the form of images and several instrument parameters,
that shape the beam to desired characteristics.
In this talk, we present our approach of implementing FAIR principles to DRACO
operations and monitoring using our in-house guidance system HELIPORT[3],
with the goal of making them reusable irrespective of the downstream experiment.
We employ FAIR workflows[4] to post-process data collected by DRACO's built-in data
acquisition system and enrich it with metadata for subsequent utilization in
machine-learning and optimization algorithms for accurate control of the beam characteristics.
The intergration of DRACO and HELIPORT demonstrates the first step towards establishing
a digital twin for the laser source facility at HZDR.
[1] First results with the novel Petawatt laser acceleration facility in Dresden, U. Schramm et al, J. Phys. Conf. Ser. 874 012028 (2017)
[2] High dynamic, high resolution and wide range single shot temporal pulse contrast measurement, T. Oksenhendler et. al., Opt. Express 25, 12588-12600 (2017)
[3] HELIPORT: A Portable Platform for FAIR {Workflow | Metadata | Scientific Project Lifecycle} Management and Everything, O. Knodel et. al., P-RECS (2021)
[4] FAIR Computational workflows, C. Goble et. al., Data Intelligence (2020) 2, 108 (2020)
Keywords: Research Software Engineering; DRACO; HELIPPOT; Data mangement
Involved research facilities
- Radiation Source ELBE DOI: 10.17815/jlsrf-2-58
- Draco
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- DOI: 10.17815/jlsrf-2-58 is cited by this (Id 39685) publication
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Lecture (Conference)
Nobugs 2024, 23.-27.09.2024, Grenoble, France
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Nitrosyl and Thionitrosyl Complexes of Technetium and Rhenium and Their Reactions with Hydrotris(pyrazolyl)borates
Sawallisch, T. E.; Abdulkader, A.; Nowak, D.; Hagenbach, A.; Abram, U.
Abstract
The very limited number of structurally known thionitrosyl complexes of technetium was increased by the synthesis of [Tcᴵᴵ(NS)Cl₃(PPh₃)₂] (3) and [Tcᴵᴵ(NS)Cl₃(PPh₃)(OPPh₃)] (4) and their reaction products with hydrotris(pyrazolyl)borates, {HB(pzᴿ)₃}⁻. Similar reactions were conducted with [Tcᴵ(NO)Cl₂(PPh₃)₂(CH₃CN)] and related rhenium thionitrosyls. Remarkably, most such reactions result in a rapid cleavage of the boron–nitrogen bonds of the ligands and the formation of pyrazole complexes of the two group 7 metals. Only one compound with an intact {HB(pzᴿ)₃}⁻ ligand could be isolated: the technetium(I) complex [Tcᴵ(NO)Cl(PPh₃){HB(pz)₃}] (2). Other products show the coordination of one or four neutral pyrazole ligand(s) in the coordination spheres of technetium generated by thermal decomposition of the pyrazolylborates [Tcᴵ(NO)Cl₂(PPh₃)₂(pzᴴ)] (1) and [Tcᴵ(NS)Cl(pzᴴᴹᵉ²)₄]⁺ (5). Reactions with the corresponding thionitrosylrhenium complex [Reᴵᴵ(NS)Cl₃(PPh₃)₂] require higher temperatures and only compounds with one pyrazole ligand, [Reᴵ(NS)Cl₂(PPh₃)(pzᴴᴿ)] (6a–6c), were isolated. The products were studied spectroscopically and by X-ray diffraction.
Keywords: technetium; rhenium; nitrosyl complexes; thionitrosyl complexes; pyrazolylborates
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Molecules 29(2024)16, 3865
DOI: 10.3390/molecules29163865
Permalink: https://www.hzdr.de/publications/Publ-39684
A Scintillator Detector for Spatiospectral Characterization of Proton Beams at High Repetition Rate
Huault, M.; Ehret, M.; de Luis, D.; Antonio Pérez-Hernández, J.; Imanol Apiñaniz, J.; Luis Henares, J.; Malko, S.; Touati, M.; Gordillo, N.; Gutiérrez Neira, C.; Metzkes-Ng, J.; Reimold, M.; Schramm, U.; Zeil, K.; Roso, L.; Gatti, G.; Volpe, L.
Abstract
We present the experimental results of a 2-D scintillator-based detector developed at the Centro de Laseres Pulsados (CLPU) aiming at the spatiospectral characterization of proton beams driven by ultrarelativistic laser pulses at a high repetition rate (HRR). We report its implementation in laser-driven proton acceleration at the VEGA (CLPU) laser facility to demonstrate its operation. The analysis of the obtained results shows the relevance of the presented diagnostic for HRR acquisition of laser-driven proton sources promoting it as an essential tool for large parametric studies in the emerging field of laser-driven accelerators. A validation of the spectral and divergence reconstruction method is also presented together with the scintillator calibration performed at the conventional accelerator Centro de Micro-Análisis de Materiales (CMAM) in Madrid, Spain.
Keywords: Detectors; Scintillators; Protons; Laser beams; Imaging; Spatial resolution; Ions; High repetition rate (HRR); ion diagnostic; laser particle acceleration; online detector; scintillator
Involved research facilities
- Draco
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IEEE Transactions on Instrumentation and Measurement 73(2024), 10607997
DOI: 10.1109/TIM.2024.3398120
Permalink: https://www.hzdr.de/publications/Publ-39683
Years: 2024 2023 2022 2021 2020 2019 2018 2017 2016
Pages: [1.] [2.] [3.] [4.] [5.] [6.] [7.] [8.] [9.] [10.] [11.] [12.] [13.] [14.] [15.] [16.] [17.] [18.] [19.] [20.] [21.] [22.] [23.] [24.] [25.] [26.] [27.] [28.] [29.] [30.] [31.] [32.] [33.] [34.] [35.] [36.] [37.] [38.] [39.] [40.] [41.] [42.] [43.] [44.] [45.] [46.] [47.] [48.] [49.] [50.] [51.] [52.] [53.] [54.] [55.] [56.] [57.] [58.] [59.] [60.] [61.] [62.] [63.] [64.] [65.] [66.] [67.] [68.] [69.] [70.] [71.] [72.] [73.] [74.] [75.] [76.] [77.] [78.] [79.] [80.] [81.] [82.] [83.] [84.] [85.] [86.] [87.] [88.] [89.] [90.] [91.] [92.] [93.] [94.] [95.] [96.] [97.] [98.] [99.] [100.] [101.] [102.] [103.] [104.] [105.] [106.] [107.] [108.] [109.] [110.] [111.] [112.] [113.] [114.] [115.] [116.] [117.] [118.] [119.] [120.] [121.] [122.] [123.] [124.] [125.] [126.] [127.] [128.] [129.] [130.] [131.] [132.] [133.] [134.] [135.] [136.] [137.] [138.] [139.] [140.] [141.] [142.] [143.] [144.] [145.] [146.] [147.] [148.] [149.] [150.] [151.] [152.] [153.] [154.] [155.] [156.] [157.] [158.] [159.] [160.] [161.] [162.] [163.] [164.] [165.] [166.] [167.] [168.] [169.] [170.] [171.] [172.] [173.] [174.] [175.] [176.] [177.] [178.] [179.] [180.] [181.] [182.] [183.] [184.] [185.] [186.] [187.] [188.] [189.] [190.] [191.] [192.] [193.] [194.] [195.] [196.] [197.] [198.] [199.] [200.] [201.] [202.] [203.] [204.] [205.] [206.] [207.] [208.] [209.] [210.] [211.] [212.] [213.] [214.] [215.] [216.] [217.] [218.] [219.] [220.] [221.] [222.] [223.] [224.] [225.] [226.] [227.] [228.] [229.] [230.] [231.] [232.] [233.] [234.] [235.] [236.] [237.] [238.] [239.] [240.] [241.] [242.] [243.] [244.] [245.] [246.] [247.] [248.] [249.] [250.] [251.] [252.] [253.] [254.] [255.] [256.] [257.] [258.] [259.] [260.] [261.] [262.] [263.] [264.] [265.] [266.] [267.] [268.] [269.] [270.] [271.] [272.] [273.] [274.] [275.] [276.] [277.] [278.] [279.] [280.] [281.] [282.] [283.] [284.] [285.] [286.] [287.] [288.] [289.] [290.] [291.] [292.] [293.] [294.] [295.] [296.] [297.] [298.] [299.] [300.] [301.] [302.] [303.] [304.] [305.] [306.] [307.] [308.] [309.] [310.] [311.] [312.] [313.] [314.] [315.] [316.] [317.] [318.] [319.] [320.] [321.] [322.] [323.] [324.] [325.] [326.] [327.] [328.] [329.] [330.] [331.] [332.] [333.] [334.] [335.] [336.] [337.] [338.] [339.] [340.] [341.] [342.] [343.] [344.] [345.] [346.] [347.] [348.] [349.] [350.] [351.] [352.] [353.] [354.] [355.] [356.] [357.] [358.]