Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

Antimony is a priority pollutant, whose mobility in redox-dynamic environments may be controlled by interactions with Fe(III) hydroxide minerals that form via Fe(II) oxidation. In this study, we examined the Fe(III) hydroxide precipitates and associated mechanisms of Sb(V) sequestration that result from Fe(II) oxidation in the presence of Sb(V) under neutral pH conditions. To achieve this aim, oxidation experiments were carried out in O2-saturated, Fe(II)-bearing solutions (buffered at pH 7) over a range of environmentally relevant Sb(V) concentrations (equivalent to Sb(V):Fe(II) molar ratios of 0, 0.01, 0.04, 0.1 and 0.25). Under these experimental conditions, Fe(II) oxidation occurred rapidly (within 20 minutes) causing associated removal of Sb(V) from solution via coprecipitation with the resulting Fe(III) hydroxides. At low Sb(V):Fe(II) ratios (< 0.1), lepidocrocite was the only Fe(III) mineral product of Fe(II) oxidation, whereas higher ratios resulted in formation of feroxyhyte. Both lepidocrocite and feroxyhyte retained Sb(V) within their crystal structure via Sb(V)-for-Fe(III) substitution. This mechanism of Sb(V) retention largely protected the solid-phase Sb(V) from release processes. Collectively, these results highlight the coupled role that interactions between Sb geochemistry and the Earth's near-surface Fe cycle can play in controlling both Fe(III) hydroxide mineralogy and Sb mobility.

Magnetic properties of crystalline solids are fundamental to a wide range of applications, capturing the attention of a vast scientific community. Thus, engineering magnetic order in materials such as ferromagnetism and antiferromagnetism holds great scientific and technological interest. Defects such as vacancies, interstitials, and dopants induce local perturbations within the crystal lattice. These perturbations locally disturb the entire symmetry of crystals, resulting in symmetry breaking. Oxides, in particular, exhibit intriguing properties when subjected to defects, which can lead to significant modifications in their structural, electronic, and magnetic properties. Such defects in non-magnetic oxides can induce magnetic symmetry breaking, leading to the formation of emergent magnetic domains and orderings. In this review, we focus on the recent progress in magnetic breaking symmetries in materials via defect engineering and present our perspectives on how these may lead to new understanding and applications.

The invention relates to a compound of general formula I
(formula I)
wherein
A is a chelator selected from the group consisting of
k is independently at each occurrence 0, 1, or 2;
m is independently at each occurrence 1, 2, 3, 4 or 5;
n is independently at each occurrence 0, 1, 2 or 3;
p is independently at each occurrence 1, 2 or 3;
q is independently at each occurrence 1, 2 or 3;
u is independently at each occurrence 0 or 1;
X and Y are substituted or unsubstituted amino acids;
M 22 4 262 Application Text.docx
L is a bifunctional linker selected from group, consisting of
wherein v, x, and y are independently of each other 0, 1, 2, or 3 and z is 0, 1, 2 ,3, 4 or
5; and
R is H, methyl or ethyl.

Die Erfindung betrifft ein Verfahren zur Abtrennung Seltener Erden aus einer festen oder einer wässrigen Phase mittels Lösungsmittelextraktion. Das Verfahren umfasst die Schritte: a) Kontaktieren einer wässrigen Phase (1) mit einer zweiten Phase (2), ausgewählt aus fester oder einer organischen flüssigen Phase, so dass aufgrund des Übergangs der Seltene Erden in Form von Seltenen-Erden-Ionen (3) von der zweiten oder in die zweite Phase ein Konzentrationsgradient innerhalb der wässrigen Phase entsteht, und b) Anlegen eines Magnetfelds (4) mittels eines Magneten (5) während des Kontaktierens an der Kontaktfläche, wobei das Magnetfeld so ausgerichtet wird, dass der Magnetfeldgradient antiparallel zum Konzentrationsgradienten der Seltenen Erden-Ionen in der wässrigen Phase ist und wobei das Produkt der Seltenen-Erden-abhängigen magnetischen Suszeptibilität χ und des Magnetfeldgradienten größer als 0,002 T2/m ist.

Abstract
Objective: Many industrial wastewater streams contain various base and critical metals, which have to be removed, from the point of view of both environmental and economic reasons. Ion flotation is a simple physicochemical separation process for such streams. The process requires addition of surface active chemicals such as frothers that generate foam and collectors that collect metal ions. The separation efficiency of ion flotation process is controlled by the collector surfactants. As a way towards green processes, ion flotation is being assessed for the use of environmentally friendly alternatives. In this context, there has been a recent surge of research on use of biosurfactants as flotation reagents. The primary interest of this research is to scrutinize the useability of biosurfactants as ecofriendly ionflotation reagents and provide an insight into metal complexation and selectivity. This work is a part of our research aiming to develop a fundamental understanding of biosurfactants metal interactions.
Rhamnolipids are a group of glycolipid type of biosurfactants containing one or two rhamnose sugars attached to two beta hydroxyl fatty acid chains and produced by various strains of Pseudomonas species. The properties of rhamnolipid as ion collectors, like surface and interfacial activity and metal complexation ability for various base and critical metals are investigated with dynamic surface tension studies and isothermal titration calorimetry (ITC), in order to advance their application in bioionflotation process.
Results: The influence of various metals ions (Ga, As, Al, Mn, Ni, Co and Li) on surface activity of rhamnolipid revealed significant impact. Presence of metals ions shifted the surface activity curve of rhamnolipid. This change in trend can be attributed to the complexation of rhamnolipid with metal ions that lead to longer diffusion at the sub-surface and then to interface resulting in higher surface ages. Further, the shifting of surface tension curves of rhamnolipid is different for various tested metals, with Al being farthest followed by Ga and other metals. However, the surface tension curve for rhamnolipid in presence of As and Li alone does not show this behavior suggesting no complexing interaction of rhamnolipid with these metal ions. The difference in shifting of the curves with different metals shows that such surface tension studies in presence and absence of ions could provide an indirect suggestion on the possible selectivity or preference for complexation between different metal ions by surface active agent. Additionally, the rhamnolipid-metal complexation was evaluated using ITC to determine the thermodynamic characterization of the interaction of rhamnolipid with metal ions. The results show high binding affinity for metals as Ga>Mn>Ni>Co, suggesting the complexation. Moreover, ITC data also showed that rhamnolipid did not interact with Li and As, thus supporting the surface tension results. We will also discuss experimental findings of recent interaction studies at the Synchrotron in Melbourne, Australia.
Conclusion: The role of rhamnolipid as ion collector in the ion flotation process was assessed in the current study. In particular, our results revealed that the rhamnolipid showed the high affinity towards Al and Ga followed by other base metals, whereas no interaction was observed with As and Li. Further, the binding affinity results from ITC supported the surface activity results. Overall, the proposed approach of studying the effect of metal ions on surface activity and determining the binding affinity using ITC enables a better description of the possible selectivity of metals in mixed metal solutions and can be used during the design of flotation experiments.

Die Erfindung betrifft einen Wärmespeicher zum Speichern thermischer Energie, wobei der Wärmespeicher eine Speicherelement-Anordnung mit einem oder mehreren Kombinations-Wärmespeicherelementen aufweist, wobei jedes der Kombinations-Wärmespeicherelemente ein aus einem Festkörpermaterial bestehendes Festkörper-Wärmespeicherelement aufweist, in
dem ein oder mehrere mit einem Phasenwechselmaterial befüllte Hohlräume ausgebildet sind.

Research software is an important output of research and must be published according to the FAIR Principles for Research Software. This can be achieved by publishing software with metadata under a persistent identifier. HERMES is a tool that leverages continuous integration to automate the publication of software with rich metadata. In this work, we describe the HERMES workflow itself, and how to extend it to meet the needs of specific research software metadata or infrastructure. We introduce the HERMES plugin architecture and provide the example of creating a new HERMES plugin that harvests metadata from a metadata source in source code repositories. We show how to use HERMES as an end user, both via the command line interface, and as a step in a continuous integration pipeline. Finally, we report three informal case studies whose results provide a preliminary evaluation of the feasibility and applicability of HERMES workflows, and the extensibility of the hermes software package.

Research Software Engineering has emerged as a critical discipline atthe intersection of software development and research with the aim of enhancingthe quality, reliability, and reproducibility of scientific software. In this paper wepresent a comparative analysis of the experiences gained from teaching full-semesterResearch Software Engineering (RSE) courses at four different universities in Ger-many. Despite its growing importance, there is limited literature on the pedagogicalapproaches and challenges encountered in teaching RSE courses, particularly at theuniversity level. This paper investigates and contrasts the contexts, designs, andexperiences of RSE courses offered at the TU Braunschweig, TU Dresden, Uni-versity of Hamburg and University of Potsdam. By synthesizing the experiencesand insights gleaned from these four universities, this study aims to provide valu-able guidance and best practices for educators seeking to develop or enhance RSEeducation initiatives.

Imagine: A 30 year old Fortran code. 10K lines of three-letter variables, almost no commentary of varying correctness and no one left to remember how it works. Amazingly it is still in use - even though it is unclear how exactly it calculates what it calculates…

Somewhere buried in these dusty bits and bytes supposedly lies an algorithm that promises to be better than the tools that a research group have available, faster and more precise.

The HIFIS RSE-consulting team was approached to help with investigating this software, unlocking its hidden secrets and coming up with a way to deal with this kind of "inherited software", because we can be sure: There is a lot more where that came from.

In this talk we will present how we approach this problem, the plan, the steps already taken, the challenges encountered, what worked (or at least looks promising) and what didn't.

Centrosymmetric compounds which host three-dimensional topological spin structures comprise a distinct subclass of materials in which multiple-q magnetic order is stabilized by anisotropy and bond frustration in contrast to the more common path of antisymmetric exchange interactions. Here we investigate static and dynamic magnetic properties of the cubic perovskite SrFeO₃—a rare example of a centrosymmetric material hosting two types of topological spin textures: skyrmionlike and hedgehoglattice phases. Our detailed magnetization and dilatometry measurements describe the domain selection processes and phase transitions in SrFeO₃. Spin excitations are investigated using inelastic neutron scattering for all three zero-field phases. In the higher-temperature ordered phases, high-energy magnons increasingly lose coherence, so that spin fluctuations are dominated by a distinct quasielastic component at low energies. We anticipate that this could be generic to symmetric helimagnets in which the chiral symmetry is spontaneously broken by the magnetic order.

Oscillations of conductance observed in strong magnetic fields are a striking manifestation of the quantum dynamics of charge carriers in solids. The large charge carrier density in typical metals sets the scale of oscillations in both electrical and thermal conductivity, which characterize the Fermi surface. In semimetals, thermal transport at low-charge carrier density is expected to be phonon dominated, yet several experiments observe giant quantum oscillations in thermal transport. This raises the question of whether there is an overarching mechanism leading to sizable oscillations that survives in phonon-dominated semimetals. In this work, we show that such a mechanism exists. It relies on the peculiar phase-space allowed for phonon scattering by electrons when only a few Landau levels are filled. Our measurements on the Dirac semimetal ZrTe₅ support this counterintuitive mechanism through observation of pronounced thermal quantum oscillations, since they occur in similar magnitude and phase in directions parallel and transverse to the magnetic field. Our phase-space argument applies to all low-density semimetals, topological or not, including graphene and bismuth. Our work illustrates that phonon absorption can be leveraged to reveal degrees of freedom through their imprint on longitudinal thermal transport.

Below a critical temperature T_c, superconductors transport electrical charge without dissipative energy losses. The application of a magnetic field B generally acts to suppress T_c, up to some critical field strength at which T_c -> 0 K. Here, we investigate magnetic field–induced superconductivity in high-quality specimens of the triplet superconductor candidate UTe₂ in pulsed magnetic fields up to B = 70 T. Strikingly, we find that this material has a higher T_c when B > 40 T (T_c ≈ 2.4 K) than it does for B = 0 T (T_c = 2.1 K). This observation points to a fundamentally distinct mechanism for the formation of superconductivity at high B in Ute₂ compared to the case of B = 0 T.

Combining chemical and whole-cell catalysts enables sustainable chemoenzymatic cascade reactions. However, their traditional combination faces challenges in catalyst recycling and maintaining cell viability. Here, we introduce a supramolecular host–guest strategy that efficiently attaches photocatalysts to bacterial cells, facilitating recyclable photobiocatalysis. This method involves attaching a cationic polyethylenimine (PEI) polymer, functionalized with beta-cyclodextrin (beta-CD), to E. coli cells. The polymer attachment is biocompatible and protective, safeguarding the cells from harsh conditions such as UV radiation and organic solvents, without causing cell death. Additionally, the presence of beta-CD imparts a plug-and-play capability to the cells, enabling the straightforward integration of guest photocatalysts – specifically anthraquinone – onto the cell surface through host–guest interactions. This effective combination of cellular and chemical catalysts promotes efficient photobiocatalytic cascades and supports the photocatalyst's recycling and reuse. This supramolecular system thus represents a promising platform for advancing photobiocatalysis in cascade synthesis.

Biomolecular condensation is an important mechanism of cellular compartmentalization without membranes. Formation of liquid-like condensates of biomolecules involves protein-protein interactions working in tandem with protein-water interactions. The balance of these interactions in condensate-forming proteins is impacted by multiple factors inside of a living organism. This work investigates the effects of post-translational modifications (PTMs) and salt concentration as two such perturbing factors on the protein Fused in Sarcoma (FUS), an RNA binding protein. The protein was obtained from two expression systems differing by their capability to add PTMs to the protein, bacterial and insect cell. Attenuated total reflection Terahertz spectroscopy is used to probe the solvation behavior in condensates formed from FUS protein with and without PTMs at 100 mM and 2.5 M KCl. The results show that while PTMs impact the phase-separating propensity, they do not alter protein solvation in the condensate. On the other hand, salt concentration was found to alter the stiffness of the water hydrogen bond network. These findings have implications for biomolecular condensates chemistry, showing that condensate molecular organization is perturbed by fluctuations in solvent properties.

The Helmholtz Association strongly promotes the field of research software engineering. Among other activities, the Helmholtz Research Software Directory (RSD) was developed and the Helmholtz Software Award was launched. But these great initiatives have raised questions:

How exactly do you find the great software?
How do you encourage the development teams to publish it and describe it in such a way that not only insiders understand what it's all about?
How can international reviewers be recruited and how can they evaluate software applications in areas they are not specialized on?
How do you compare and evaluate software that differs greatly not only in terms of technical aspects, but also in terms of maturity, user community and target groups?

The Helmholtz RSD has developed into a successful repositoiry and is increasingly bringing added value to software developers and scientists. The first Helmholtz Software Prize 2023 was awarded in three categories and the applications for the second call 2024 have been received and are being reviewed. At the same time the topic of evaluating research results, including data and software, has recently become increasingly important. Here too, the evaluation of research software is playing an important role.

In this presentation, the experiences and results of these processes will be presented in detail. The topics mentioned and still in flux are of growing importance for universities, research institutions and also the NFDI consortia! These experiences in this still relatively new field are therefore valuable information and a basis for discussions in the RSE community!

Tungsten oxide (WOx) films grown on tungsten (W) are characterized by depth-resolved Doppler-broadening spectroscopy (DBS) and positron-annihilation lifetime spectroscopy (PALS) as primary analytical methods. The WOx films are prepared on W(111) monocrystals using either exposure to air, electrochemical, or thermal oxidation procedures, chosen according to the desired thickness. We calculate the lifetime of positrons in the bulk of WOx and in different types of vacancies using the atomic superposition (AtSup) method. These give the size required for a multivacancy in WOx needed for it to be identifiable by PALS. In our experiments, we identified a distinct positron lifetime of 325 p⁢s in the thin oxide layer on W exposed to air. This value overlaps with that of multivacancy sites in W and, hence, should be taken into account in future PALS studies of radiation-induced defects in W.

Supercrystalline nanocomposites (SCNCs) are a new class of hybrid materials consisting of organically functionalized nanoparticles that are arranged into periodic architectures, featuring multi-functional properties. While their mechanical behavior is starting to be assessed, the time-dependent aspects thereof, and especially creep, remain unexplored. This lack of understanding is an obstacle towards future implementation of SCNCs into devices. It is therefore imperative not only to capture experimentally the creep behavior of SCNCs, but also to develop models that accurately predict its evolution. Here, a model is proposed to capture the nanoindentation creep behavior of SCNCs, using both rheological models and free volume theory. The creep compliance derived from the rheological model shows a stress-dependent trend, indicating nonlinear viscoelasticity. The presence of free volume is experimentally detected in SCNCs via positron annihilation lifetime spectroscopy. It decreases in size with increasing degrees of crosslinking of the organic phase, a phenomenon attributed to the shrinkage of superlattices. The creep compliance is predicted by introducing a shift factor to account for the evolution of the relaxation time caused by the change in free volume. A free volume-based creep model is proposed to predict the creep behavior of SCNCs, and its applicability is validated through new nanoindentation creep tests at varying loads.

It took 78 years from Mendeleev’s proposal of an existence of “eka-manganese” (1869) until it was finally named as technetium (Tc) in 1937. Another 78 years have passed since then. This provides a good occasion to pinpoint what we know and what we still do not know of this radioelement. Technetium is placed near the center of the Periodic Table, in the center of the groups 6, 7, and 8. Some chemical properties of the elements surrounding technetium show trends within the columns or along the rows of the Periodic Table, but a consistent interpretation of these trends is lacking as long as the knowledge on technetium remains incomplete. This is especially remarkable as, on the other hand, the isotope 99mTc is applied on a daily basis in nuclear medicine. The aim of this paper is to review the fundamental understanding of technetium chemistry, mostly focusing on the research of the last decade,
its implications, and its future perspectives. These developments show a picture of growing connections between physicochemical data, fundamental inorganic chemistry, organometallic and coordination chemistry, computational chemistry, and geochemistry

The Helmholtz Association is adding a new indicator for research data and research software publications to its reporting. A working group with members from all Helmholtz centers has been working on defining this new indicator and the Helmholtz general assembly has approved their suggestion in its fall meeting of 2024. In this talk the indicator as well as the ideas behind it and the methods to collect the information are introduced. The indicator is based on a maturity model looking at various aspects of a research software publication, thus also providing value to the authors of the software and research software researchers as it makes multiple aspects of research software as a scientific publication itself visible.

This work illustrates the verification of the nTF/CTF multi-physics core solver for full core VVER-1000 analysis and more specifically the X2 benchmark. The coupled code system is compared with a solver of similar capabilities, Serpent2/SCF. The differences in the models and in the methods employed by the multi-physics core solvers are discussed in detail. Their impact is studied by comparing nTF/CTF with Serpent2/SCF for single VVER assembly calculations with different modeling options. Then, the two code systems are compared for the Hot Full Power (HFP) state of the X2 benchmark, which includes two phases, one with default modeling options for all codes, and one with consistent modeling options. Overall, nTF/CTF presents good agreement with Serpent2/SCF, in terms of power, temperature and boron concentration. The existing discrepancies can be partly attributed to the different methods and correlations used by the codes involved in the coupled code systems.

This study investigates the effect of dispersant on the froth flotation of representative polymer electrolyte membrane water electrolyzer (PEMEL) catalyst particles, specifically TiO2 and carbon black. Since the used material showed significant difference in their (de) wetting behavior, mechanical processes such as froth flotation can achieve selective separation of the particles. In the previous research on liquid-liquid particle separation, SHMP significantly improved the dispersion ability of TiO2, alleviating stabilization at the interface and enhancing its recovery. Hence, sodium hexametaphosphate (SHMP) is proposed to address the challenge of hydrophilic TiO2 entrainment in the froth phase.
Both pristine particles and ionomer-containing particles were prepared for the test. The behaviour of the synthesized particles represents that of real particles from the cell in the system. The amphiphilic structure of ionomer significantly influenced particle separation based on wettability differences. Moreover, to overcome the limitation of ultrafine particles in froth flotation, a hydrophobic double emulsion was used to selectively agglomerate carbon black particles.
SHMP improved the recovery and grade of both particles effectively by stabilizing TiO2 in the particle dispersion and preventing its undesired recovery in the froth phase.
While many studies focus on chemical processes for PGMs recovery, the approach with mechanical separation methods present a more sustainable recycling strategy for PEM water electrolyzers.

The NAPMIX project aims to create a cross-domain metadata schema tailored for the Nuclear, Astro, and Particle Physics communities. By leveraging local and international connections, including Open Science initiatives like EOSC, EURO-LABS, and the ESCAPE Cluster, NAPMIX will foster synergies with related fields, enhancing cross-domain interoperability. The schema will facilitate the sharing and long-term findability of datasets, representing a breakthrough in Open Science within experimental physics. Community feedback will be integral to refining the schema, ensuring its relevance and sustainability.

The presentation refers to the advances in research data management developed for the photon and neutron communities (PaN) in the context of the two EU projects PaNOSC and ExPaNDS. Both projects played a crucial role in advancing open science within the European research landscape.

Rare earth elements (REEs) have become necessary in a wide range of high-technology applications due to their unique magnetic, electronic and optical properties. The materials are used in consumer electronics, and they play a big role in the renewable energy technologies. Although REEs are relatively abundant in the Earth’s crust, low concentrations of single elements in minerals makes economically viable extraction challenging. With the growth of green technologies, global demand for REEs can be expected to rise significantly, increasing the need for efficient recycling and recovery of these materials.
NdFeB permanent magnets contain notable amount of REEs like neodymium, praseodymium, dysprosium and gadolinium, therefore making end-of-life magnets a valuable waste stream. The development of effective recycling processes optimizes the return of valuable metals, minimizes the need for primary mining of REE and reduces Europe's dependence on imports of critical raw materials. In this study, we investigate the leaching of waste magnet powders with mineral and organic acids in dependence on typical parameters like leaching time and acid concentration. Since the pregnant leaching solution (PLS) contains a significant amount of Fe(III), an innovative solvent extraction route for the selective separation of Fe(III) is developed. It is important to mention that, Fe(III) removal is universal and critical issue in primary and secondary processing of rare earth metals.
Optimization of the relevant process parameters contact time, pH, A/O ratio and anion system for single element and mixed solutions of Nd(III) and Fe(III) in the extraction system NdX3–FeX3–acid/amine–kerosene is carried out. Extraction yields of 80–95 % for Fe(III) and 10–30 % for Nd(III) in pHeq. of 1.8 indicate a possible separation of Fe(III) from a PLS. As a result of further investigations such like the development of extraction isotherms, process conditions for continuous experiments with laboratory mixer-settler system are set. In addition, the method is tested for solution containing organic acid.

Background: The CNO cycle powers core H burning, in stars with M > 1.2M(solar), and shell H burning, during the advanced evolutionary phases. Therefore, the uncertainties affecting the reaction rates of proton captures on C, N, and O isotopes limit our understanding of stellar evolution and nucleosynthesis.

Purpose: We aim to develop a general and self-consistent tool for the calculation of nuclear reaction rates and their uncertainties, starting from available experimental data. As a longer term plan, we intend to use this tool to revise the proton-capture reactions of the CNO cycle for which new experimental data are or will be available in the next future.

Method: The general procedure consists of R-matrix cross section calculations based on available measurements of the relevant nuclear parameters (energies, widths, strengths of known resonances, interference patterns, etc.), coupled to a Monte Carlo procedure to evaluate the global reaction rate error.
Results: A first application of this method to 17O(p,γ)18F and 17O(p,α)14N, the reactions that determine the 17O destruction in stellar interiors where the CNO cycle is active, is presented. These two reactions also allow us to test the multichannel and multilevel capabilities of the R-matrix method. In the temperature range of hydrostatic H burning (T < 100 MK), we confirm that the median rates are up to a factor of 2 higher than those suggested in reaction rate libraries commonly used in stellar model calculations. In this temperature range, the 17O destruction mainly proceeds through the 17O(p,α)14N channel, whose rate is known within ±20% (95% C.L.).

Conclusions: Based on current stellar models of red giant stars, we show that this uncertainty produces a 10% variation on the predicted 16O/17O abundance ratio. Other uncertainties, such as those affecting the 17O production rate, i.e., the 16O(p,γ)17F reaction, have a stronger impact on this theoretical prediction, a fact that motivates further experimental investigations of the 17O production channel.

The transition from planar to three-dimensional (3D) magnetic nanostructures represents a significant advancement in both fundamental research and practical applications, offering vast potential for next-generation technologies like ultrahigh-density storage, memory, logic, and neuromorphic computing. Despite being a relatively new field, the emergence of 3D nanomagnetism presents numerous opportunities for innovation, prompting the creation of a comprehensive roadmap by leading international researchers. This roadmap aims to facilitate collaboration and interdisciplinary dialogue to address challenges in materials science, physics, engineering, and computing. The roadmap comprises eighteen sections, roughly divided into three parts. The first section explores the fundamentals of 3D nanomagnetism, focusing on recent trends in fabrication techniques and imaging methods crucial for understanding complex spin textures, curved surfaces, and small-scale interactions. Techniques such as two-photon lithography (TPL) and focused electron beam-induced deposition enable the creation of intricate 3D architectures, while advanced imaging methods like electron holography and synchrotron x-ray tomography provide nanoscale spatial resolution for studying magnetization dynamics in three dimensions. Various 3D magnetic systems, including coupled multilayer systems, artificial spin-ice, magneto-plasmonic systems, topological spin textures, and molecular magnets are discussed. The second section introduces analytical and numerical methods for investigating 3D nanomagnetic structures and curvilinear systems, highlighting geometrically curved architectures, interconnected nanowire systems, and other complex geometries. Finite element methods are emphasized for capturing complex geometries, along with direct frequency domain solutions for addressing magnonic problems. The final section focuses on 3D magnonic crystals and networks, exploring their fundamental properties and potential applications in magnonic circuits, memory, and spintronics. Computational approaches using 3D nanomagnetic systems and complex topological textures in 3D spintronics are highlighted for their potential to enable faster and more energy-efficient computing.

Gelangen Radionuklide (RN) über den Nahrungspfad zum Menschen, können sie eine radio- und chemotoxische Gefahr darstellen. Um die Gesundheitsrisiken bei einer oralen Aufnahme von RN mit der Nahrung präzise abschätzen und wirksame Dekontaminationsverfahren anwenden zu können, ist ein Prozessverständnis der Biokinetik der RN auf zellulärer und molekularer Ebene zwingend notwendig. In dem Verbundprojekt wurden für die orale Inkorporation ausgewählter RN neben quantitativen Ausscheidungsanalysen und biokinetischen Modellierungen die molekulare Speziation der RN im Verdauungstrakt und ihre Wechselwirkungen mit Zellen des Verdauungs- und Ausscheidungssystems in An- und Abwesenheit gängiger und neuer potentieller Dekorporationsmittel untersucht. Ziel dieser Arbeiten war es, mit einem tieferen Prozessverständnis der RN-Wechselwirkungen im Verdauungstrakt auf molekularer und zellulärer Ebene zur Erstellung eines präzisen biokinetischen Modells und zur Entwicklung bzw. Verbesserung von nuklidspezifischen Dekontaminations-strategien beizutragen.

The sparingly soluble technetium(I) complex [Tcᴵ(NO)Cl₂(PPh₃)₂(CH₃CN)] (1) slowly dissolves during reactions with 2,2′-dipyridyl ditelluride, (2-pyTe)₂, 2,2′-dipyridyl diselenide, (2-pySe)₂, or 2,2′-dipyridyl disulfide, (2-pyS)₂, under formation of deeply colored solutions. Blue (Te compound) or red solids (Se compound) of the composition [{Tcᴵ(NO)Cl₂(PPh₃)₂}₂{µ₂-(2-pyE)₂}], E = Te (3), Se (4), precipitate from the reaction solutions upon addition of toluene. They represent the first technetium complexes with dichalcogenides. While [{Tcᴵ(NO)Cl₂(PPh₃)}₂{µ₂-(2-pyTe)₂}] (3) is the sole product, a small amount of a second product, [Tcᴵᴵ(NO)Cl₂(PPh₃)(2-pySe)] (5), was obtained from the respective mother solution of the reaction with the diselenide. From the corresponding reaction between 1 and (2-pyS)₂, the technetium(II) compound, [Tcᴵᴵ(NO)Cl₂(PPh₃)(2-pyS)] (6), could be isolated exclusively. The products were studied by single-crystal X-ray diffraction and spectroscopic methods including ⁹⁹Tc NMR for the technetium(I) products and EPR spectroscopy for the Tc(II) complexes. The experimental results are accompanied by DFT considerations, which help to rationalize the experimental observations.

Die zunehmende Digitalisierung und Open-Science-Praktiken fordern neue Wege zur Bewertung wissenschaftlicher Leistungen. Eindimensionale Metriken wie Zitationszahlen reichen nicht aus, um die Vielfalt des Forschungsoutputs angemessen zu erfassen. Seit 2022 arbeitet eine Task Group der Helmholtz-Gemeinschaft mit Vertreter:innen aus den 18 Helmholtz-Zentren an einem mehrdimensionalen Qualitätsindikator für Forschungsdaten- und -Software-Publikationen. Dieser Ansatz soll die Qualität in der Wissenschaft steigern.

Introduction
The chick embryo (in ovo) is a promising model for preselection of radiotracer candidates yet
the behaviour of PET antibodies (Ab) in ovo remains largely unexplored. [⁸⁹Zr]Zr-DfDenosumab was recently developed to target receptor activator of nuclear kappa-B ligand
(RANKL) [1] and denosumab is authorised for treatment of osteoporosis and cancer-related
bone diseases [2]. Using [⁸⁹Zr]Zr-nSuc-Df-Denosumab ([⁸⁹Zr]Deno) as a model Ab, we aimed
to explore the potential of the in ovo model for development of immuno PET agents;
[⁸⁹Zr]Zr-nSuc-Df-Atezolizumab [3] ([⁸⁹Zr]Atezo) was used for comparison.
Methods
Fertilised chicken eggs were incubated as published previously [4]. [⁸⁹Zr]Deno and
[⁸⁹Zr]Atezo were synthesised according to Bensch et al. [3]. PET/MRI was performed on
embryo development day (EDD) 17 and 18 using a 9.4 Tesla MR BioSpec® scanner with a
dedicated PET insert and a PET-compatible coil (Bruker Biospin) 1 h 20 min, 7 h, and 23 h p.i.
of [⁸⁹Zr]Deno (n = 4) or 19 h p.i. of [⁸⁹Zr]Atezo (n = 2). Chick embryonic organs were
delineated based on anatomical MR information. The metabolic stability of [⁸⁹Zr]Deno was
assessed for chick embryonic serum and gallbladder by size exclusion high-pressure liquid
chromatography and instant thin-layer chromatography.
Results/Discussion
Zr-labelled antibodies were synthesised with a radiochemical yield >70% and >98%
radiochemical purity. [⁸⁹Zr]Deno initially accumulated mainly in the chick embryos’ heart,
spleen and liver; no uptake was detected in the brain. The activity in the liver and the increase
in gallbladder-associated activity indicate hepatobiliary excretion. In addition, [⁸⁹Zr]Deno
appears to be partially excreted via kidneys into the allantois (Fig. 1). The in ovo
biodistribution profile was similar to that in mice [1] but occurred much faster. Higher
amounts (n = 2, 9.3 vs. 1.1 mg/kg bw) resulted in slower metabolism/clearance in ovo.
Metabolic analysis 6 h p.i. revealed a release of free Zr in the gallbladder (40%) and the
formation of larger protein aggregates in serum (50%). The tracer’s cross-reactivity for
chicken RANKL, which is ~60% homologous to the mammalian receptor [5], was not
investigated. The biodistribution of [⁸⁹Zr]Atezo 19 h p.i. was highly comparable to [⁸⁹Zr]Deno
23 h p.i. (Fig. 2).
Conclusion
The biodistribution profile of [⁸⁹Zr]Deno reflected that observed in mice [1], albeit in a much
shorter time frame and was also highly comparable to [⁸⁹Zr]Atezo approx. 1 day p.i. This
study provides insights into what is probably a non-targeted, physiological behaviour of
antibodies in ovo and indicates the potential of the in ovo model as a high throughput
platform for the development of immuno PET agents.
Novelty
To the best of our knowledge, this is the first investigation of the biodistribution and stability
of ⁸⁹Zr-labelled antibodies in the in ovo model.
Impact
The rapid biodistribution observed in the in ovo model highlights its potential for an initial
high throughput testing of novel PET antibodies.
Disclosure
Neither I nor any of my co-authors have any financial interests or relationships to disclose in
relation to the subject of this presentation.
References
[1] Dewulf, Jonatan, et al. ‘Immuno-PET molecular imaging of RANKL in cancer’, Cancers 2021, 13(9): 2166
[2] European Medicines Agency (EMA). ‘Xgeva (denosumab): an overview of Xgeva and why it is authorised in the
EU’, EMA/302853/2018. https://www.ema.europa.eu/en/documents/overview/xgeva-epar-medicineoverview_en.pdf
[3] Bensch, Frederike, et al. ‘ Zr-atezolizumab imaging as a non-invasive approach to assess clinical response to
PD-L1 blockade in cancer’, Nat Med 2018, 24(12): 1852-8
[4] Benčurová, Katarína, et al. ‘CAM-xenograft model provides preclinical evidence for the applicability of
[⁶⁸Ga]Ga-Pentixafor in CRC imaging’, Cancers 2022, 14(22): 5549
[5] Sutton, Kate MC, et al. ‘The functions of the avian receptor activator of NF-κB ligand (RANKL) and its receptors,
RANK and osteoprotegerin, are evolutionarily conserved’, Dev Comp Immunol 2015, 51(1): 170-84

The curation of software metadata safeguards their quality and compliance with institutional software policies. Moreover, metadata that was enriched with development and usage information can be used for evaluation and reporting of academic KPIs. Software CaRD ("Software Curation and Reporting Dashboard"; ZT-I-PF-3-080), a project funded by the Helmholtz Metadata Collaboration (HMC), develops tools to support the curation and reporting steps of the research software publication process. The dashboard will present metadata collected by the HERMES workflow in a graphical user interface, assess compliance with a configurable set of policies, and highlight issues and breaches. It will be usable both standalone and in a CI/CD context.

As a first step in the project, and as a foundation for the curation dashboard, a description format for software publication policies had to be developed. Our solution takes an approach that allows for configuration at different levels of abstraction: Low level building blocks describe metadata (e.g., CodeMeta) validation in terms of the Shapes Constraint Language (SHACL). A higher-level configuration language allows users to reuse and parameterize these components. This makes Software CaRD usable for RSEs, management, and policy makers, and it allows for customization that facilitates usage in different research institutions.

This poster submission presents our approach, showcases example policies, and gives guidance to users of the application.

Uranium is found in various types of rocks. HERFD-XRF imaging at the U M4 edge is a novel non-destructive technique that visualizes the distribution of U (IV), (V), and (VI) oxidation states at concentration levels ranging from ppm to wt%, offering unprecedented insights into uranium habitat and valence.

We report a comparative study of two cerium-based intermetallic compounds: CeFeSi with an anti-PbFCl type structure, and CeFeSiH with a ZrCuSiAs type structure. The latter is obtained from CeFeSi through hydrogen insertion. Our results are based on x-rays, transport, thermodynamic and magnetic measurements. While the tetragonal structure with P4/nmm symmetry remains unchanged after hydrogen insertion, the thermodynamic, magnetic, and transport properties change drastically. On the one hand, CeFeSi behaves as a Pauli paramagnet with a small Sommerfeld coefficient, indicating the absence of 4f electron physics. On the other hand, our study shows that CeFeSiH exhibits strong magnetic fluctuations with a magnetic transition at 3.5 K, and coherent Kondo-lattice heavy-fermion features.

Unconventional superconductivity in heavy-fermion systems appears often near magnetic quantum critical points (QCPs). This seems to be the case also for CeRh₂As₂ (T_c ≈ 0.31 K). CeRh₂As₂ shows two superconducting (SC) phases, SC1 and SC2, for a magnetic field along the c axis of the tetragonal unit cell, but only the SC1 phase is observed for a field along the basal plane. Furthermore, another ordered state (phase I) is observed below T₀ ≈ 0.48 K whose nature is still unclear: Thermodynamic and magnetic measurements pointed to a nonmagnetic multipolar state, but recent μSR and nuclear quadrupole resonance/nuclear magnetic resonance (NMR) experiments have clearly detected antiferromagnetic (AFM) order below T₀. Also, quasi-two-dimensional AFM fluctuations were observed in NMR and neutron-scattering experiments above T₀. The proximity of a QCP is indicated by non-Fermi-liquid (NFL) behavior observed above the ordered states in both specific heat C(T )/T ∝ T^−0.6 and resistivity ρ(T ) ∝ √T. These T dependencies are not compatible with any generic AFM QCP. Because of the strong magnetic-field anisotropy of both the SC phase and phase I, it is possible to study a field-induced SC QCP as well as a phase-I QCP by varying the angle α between the field and the c axis. Thus, by examining the behavior of the electronic specific-heat coefficient C(T )/T across these QCPs, we can determine which phase is associated with the NFL behavior. Here, we present low-temperature specific-heat measurements taken in a magnetic field as high as 21 T applied at several angles α.We observe that the NFL behavior very weakly depends on the field and the angle α, a result that is at odds with observations in standard magnetic QCPs. This suggests a nonmagnetic origin of the quantum critical fluctuations.

Solidification of a ternary Ga-In-Bi alloy under a thermal gradient ≈ 1.8K/mm with a moderate cooling rate 0.01K/s was performed with in-situ observation using X-ray radiography. Similar to the solidification of a binary Ga-In alloy, buoyancy convection developed in the system due to a large density difference between the alloy components. Yet, it was found that contrary to the binary system, the primary arms of the ternary solid structure not only adapt their velocity to the variation of the local concentration ahead of their tips but may also change continuously or abruptly their growth direction. A closer look on the system revealed that the deviation of the growth direction happened via branching. Alternatively, some of primary arms demonstrated multiple splitting and intense yet retarded growth of the secondary arms.

Carbon dioxide (CO2) is a major greenhouse gas contributing to global warming. Adsorption in porous sorbents offers a promising method to mitigate CO2 emissions by capturing and storage. The zinc-triazole-oxalate-based metal-organic framework CALF-20 demonstrates high CO2 capacity, low H2O affinity, and low CO2 adsorption heat, enhancing energy efficiency while maintaining stable performance over multiple adsorption/desorption cycles. This study examines CO2 adsorption in CALF-20. Using the combination of positron annihilation lifetime spectroscopy (PALS), in situ-Powder X-ray Diffraction (PXRD) analyses, and gas adsorption experiments, we elucidate the CO2 adsorption mechanisms in CALF-20 under various temperatures, and humidity levels, simulating ambient conditions. The variable temperature PALS experiments demonstrate that CO₂ molecules are spatially localized within the CALF-20 cages, leaving temperature- and pressure-dependent gaps between them. PALS results indicate that CO2 initially spreads across cage centers, 1D chains, and ultimately adheres to pore walls. Interestingly, positronium intensity, which increases with CO₂ adsorption pressure, closely aligns with the Langmuir-Freundlich isotherm and reflects gas uptake behaviour. Moreover, we explore the adsorption characteristics of relative humidity (RH) and humid CO₂ in CALF-20. At low RH in pure humidity run, water molecules are sparsely adsorbed within the framework, forming isolated clusters or small oligomers with minimal hydrogen bonding. Above 35% RH, water molecules begin to form interconnected hydrogen-bond networks that fill the cages, significantly altering the material's free volumes. In humid CO₂ experiment, competitive interactions between CO₂ and water are observed, where CO₂ initially disrupts the propagation of water, but at higher RH, water molecules form more extensive hydrogen-bond networks. This competition influences both the cage and inter-granular spaces, with the latter becoming larger and more flexible as water fills the framework. The synergy between in situ-PALS, in situ-PXRD, and gas adsorption techniques provides a comprehensive understanding of CALF-20's potential for efficient CO2 capture under varying environmental conditions.

At the kick-off meeting of the OSCARS-funded NAPMIX project, the HZDR's use case, the Felsenkeller laboratory, was presented. In addition to the actual experiment, data publication of both metadata and the real data sets and a possible embedding in the HZDR publication ecosystems such as SciCat and RODARE were introduced.

The European Workshop on Photocathodes for (particle) Accelerator Applications (EWPAA) brings together experts in the field of photocathode electron sources for use in particle accelerators with the aim of sharing their knowledge and latest research and development progress in this crucial field of particle accelerator science.
The workshop is convened every other year, and is thus complementary to the P3 workshop (Photocathode Physics for Particle accelerators) run in the USA. Consequently, there is a workshop focusing on photocathodes for particle accelerator applications convened every year, either in Europe or the USA.
The EWPAA 2024 is the 5th meeting in this workshop series. The event was hosted by the ELBE Department at the HZDR Helmholtz–Zentrum Dresden–Rossendorf in Dresden between September 17th and 19th. Photocathodes have been developed, studied and utilized in SRF
photoinjectors at the ELBE center for more than 20 years.
The programme was organised with 7 working groups, with each oral contribution assigned to the most appropriate group. Details of the event and the scientific programme can be found at the website https://events.hifis.net/event/1255/overview. The proceedings present the main points raised by each of the speakers in their oral presentations.
The Local Organizer Committee acknowledges the EWPAA Scientific Programme Members for their support in drafting and delivering the agenda and thanks them for their help in organizing and achieving such a successful event.
The organizers also gratefully acknowledge the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) for their part-funding of the workshop cost under DFG Project No. 545151564.
The next workshop in 2026 will be hosted by the Irène Joliet-Curie Laboratory (IJCLAb) at Orsay in Paris.

To improve reproducibility and increase harmonization in
MRI perfusion imaging, a community-led initiative was launched in
2019 to promote open science for perfusion imaging (OSIPI). An
initial set of resources have been developed that are useful for sci-
entists working with perfusion MRI data.

The Blood Brain Barrier ASL (BBB-ASL) model, incor-
parates intra-voxel transit time (ITT), evaluates BBB integrity. This
study investigated the impact of including ITT on water exchange
time (Tex) and CBF maps in gliomas. Fitting ITT in the model
resulted in lower CBF and Tex values in tumor regions.

BBB-ASL can assess vascular permeability. This study
aimed to evaluate cerebral blood flow (CBF) and water exchange time
(Tex) in meningiomas using tissue-specific T2 BBB-ASL. Tex
decreased in the tumor. This study showed that using mean regional
T2 values might miss the heterogeneity in the tumor.

We investigate age-related hemodynamic changes in
children’s brains using single- and multi-delay ASL MRI. Significant
differences in perfusion quantification between these approaches
highlight age-dependent variations.

Tunable optical properties exhibited by semiconductor nanocrystals (NCs) in the near infrared (NIR) spectral region are of particular interest in various applications, such as telecommunications, bioimaging, photodetection, photovoltaics, etc. While lead and mercury chalcogenide NCs do exhibit exemplary optical properties in the NIR, Cu–In–Se (CISe)-based NCs are a suitable environment-friendly alternative to these toxic materials. Several reports of NIR-emitting (quasi)spherical CISe NCs have been published, but their more complex-shaped counterparts remain rather less explored. The emerging anisotropic nanomaterials have gained significant interest owing to their unique optical properties arising due to their specific shape. While several examples of non-spherical Cu–In–S-based NCs have been reported, examples of CISe-based anisotropic NCs are rather scarce, and those with intensive photoluminescence (PL) are not yet developed. In this work, we present a one-pot approach to synthesize quaternary Cu–Zn–In–Se (CZISe) triangular NCs with intensive PL in the NIR region. The NCs synthesized exhibit tetragonal crystal structure and, depending on the reaction conditions, are single triangular particles or stacks of triangular blocks of varied lateral sizes but rather uniform thickness. The synthesis involves the formation of In₂Se₃ seeds with subsequent incorporation of copper and growth of triangular CISe NCs, followed by the incorporation of zinc and the growth of a ZnS shell. Importantly, the PL band widths of the final core/shell heterostructured NCs are narrow, down to 102 meV, which is a rarely observed characteristic for this class of materials and can be attributed to their anisotropic shape and the absence of thickness and compositional inhomogeneities of their building blocks. The PL of the CZISe/ZnS NCs can be tuned in the range of 1082-1218 nm reaching a quantum yield of up to 40% by varying their size and composition. To the best of our knowledge, this is the farthest and the narrowest PL achieved for CISe-based NCs so far, which widens application perspectives of this material in NIR LEDs, bioimaging, and photovoltaics.

Janus SeMoS monolayers (MLs) are synthetic 2D materials with unique electronic properties, as theory predicts, but their experimental exploration has been hindered by the low-quality of the samples. Here we report a synthesis of high-quality Janus MLs on gold substrates by thermal exchange reaction taking place at the ML/Au(111) interface. The synthesized Janus SeMoS MLs were characterized by complementary techniques, and the insights into the topography and electronic properties of the system were obtained. Specifically, due to the lattice mismatch with the Au(111), the moiré pattern with a periodicity of 2.9 nm was observed, a precise experimental determination of the lattice constant of Janus SeMoS of 3.22 ± 0.01 Å and the measured spin-orbit splitting at the K point of the valence band was found to be 170 ± 15 meV matching well the results of the density functional theory calculations.

Der Mitriss von Tropfen durch die aufsteigende Dampfphase in Trennkolonnen beeinträchtigt die Trennleistung, Energieeffizienz und Produktqualität erheblich und kann den Betrieb nachgeschalteter Apparate stören. Effiziente Tropfenabscheidung ist daher entscheidend für die Einsparung von Energie und Ressourcen. Zur verlässlichen Modellierung der Abscheidung bei realen Stoffsystemen ist eine Vorhersage mitgerissener Tropfenspektren, Druckverluste sowie der Flutpunkte entscheidend. Verfügbare Experimentaldaten für Tropfenabscheider wie Gestricke, Trägheitsabscheider oder Füllkörper decken jedoch nur einen unzureichenden Teil realer Geometrien und Stoffwerte ab. Insbesondere relevant sind Stoffwerte, die zur Bildung von Kleinsttropfen (< 5 μm) beitragen oder ein Benetzungsverhalten hervorrufen, welches kaum durch gängige Ersatzsysteme wie z. B. Wasser/Luft abgebildet werden kann. Darüber hinaus werden wichtige Einflussfaktoren wie Tropfengrößen und geometrische Parameter der Abscheider in gängigen Modellen bisher ignoriert. Dies führt häufig zu kostenintensiven, überdimensionierten Anlagen und großen Sicherheitsmargen.
In der TERESA-Forschungsanlage am Helmholtz-Zentrum Dresden-Rossendorf wird ein Kältemittelkreislauf mit dem Arbeitsmedium dient 3M™ Novec 649™ betrieben. Bei unterschiedlichen Druckniveaus werden relevante Fluidstoffwerte realisiert: Oberflächenspannungen unter 10 mN/m, hohe Dampfdichten (18 bis 170 kg/m³) bei gleichzeitig großen Dichteunterschieden zur Flüssigphase (887 bis 1450 kg/m³). Durch eine Flash-Verdampfung treten Dampf und Flüssigphase im Gleichstrom in einen vertikalen Testabscheider (DN 300 x 2,3 m) ein, so dass F-Faktoren bis 6 Pa0,5 realisiert werden können. Zusätzlich können über Düsen gezielt Tropfenspektren in die Zweiphasenströmung aufgegeben werden. Die in die Tropfenabscheider eingetragenen Tropfenspektren werden durch ein Strömungsmikroskop erfasst. Die Analyse der Flutpunkte und die Bilanzierung des Mitrisses erfolgt stromabwärts der Abscheider durch Erfassung aller notwendigen Flüssigkeitsströme.
In diesem Beitrag werden Untersuchungen mit verschieden Gestrickabscheidern vorgestellt. Dies umfasst die geometrische Charakterisierung und experimentellen Bestimmung von Porosität, trockenem Druckverlust und Flutpunkten für relevante Stoffwerte. Ein auf Basis dieser Daten entwickeltes praxistaugliches Modell wird ebenso präsentiert, bei dem viskose und turbulente Effekte beim Druckverlust berücksichtigt werden. Zudem wurden die Flutpunkte mehrerer Gestricke in der TERESA-Versuchsanlage für drei verschiedene Stoffeigenschaften-Kombinationen analysiert. Die Ergebnisse werden mit bestehenden Vorhersagemethoden wie dem Sherwood-Diagramm und der K-Wert-Methode verglichen.
Die Arbeiten im Rahmen des Projektes GeTReal werden durch das Bundesministerium für Wirtschaft und Klimaschutz (BMWK) über die Arbeitsgemeinschaft industrieller Forschungsvereinigungen „Otto von Guericke“ e.V. (AiF) gefördert (IGF-Vorhaben: 01IF22594N).

The Strategic Research Agenda (SRA; https://www.ejp-eurad.eu/publications/eurad-sra) of the European Joint Programme on Radioactive Waste Management (EURAD; https://www.ejp-eurad.eu/) describes the scientific and technical domains and sub-domains and knowledge management needs of common interest between EURAD participant organizations. Theme number 7 is entitled “Performance assessment, safety case development and safety analyses.” A list of research and development priorities and activities of common interest to be addressed within EURAD for theme 7 have been established. Amongst others, the Understanding and modelling of multi-physical Thermo-Hydro-Mechanical-Chemical coupled processes (THMC) occurring in radioactive waste disposal is a major and permanent issue to support optimization of design and safety case abstraction. To tackle this challenge a research work package entitled “DONUT: Development and improvement of numerical methods and tools for modelling coupled processes” has been conducted within the EURAD join programming initiative. The purpose of this work package is to improve/develop methods or numerical tools in order to go a step further in development of (i) relevant, performant and cutting-edge numerical methods that can easily be implemented in existing or new tools, in order to carry out high-performance computing to facilitate the study of highly coupled processes in large systems, (ii) numerical scale transition schemes for coupled processes, (iii) innovative numerical methods to carry out uncertainty and sensitivity analyses. In this paper the work carried out within the DONUT work package is put in perspective regarding the existing concept and literature on the field. It does not pretend to be exhaustive but rather to put emphasis on particular issues tackled during the project.

Surface modifications have demonstrated significant potential in enhancing heat transfer in nucleate boiling, yet their impact on microlayer evaporation—a key heat transfer mechanism—remains less understood. In this work, we performed isolated bubble nucleate boiling experiments with micro-pillar arrayed surfaces to study the microlayer heat transfer. We initially analyzed the bubble dynamics, including growth dynamics and shape evolution throughout the entire bubble life cycle on these surfaces in detail. The results show that bubble dynamics differ considerably across different surfaces under the same surface superheat, primarily due to differences in microlayer evaporation. We then statistically quantify the bubble growth dynamics to evaluate the microlayer heat transfer performance. Importantly, we found that the experimental results align closely with the inference on the microlayer heat transfer derived from our previous simulation results of initial microlayer morphology on similar surfaces. This alignment allowed us to experimentally confirm the existence of two distinctive microlayer morphologies on micro-pillar arrayed surfaces, as observed in our previous simulations: the disturbed and the disrupted microlayer. We demonstrated that the microlayer morphology governs its heat transfer performance and, consequently, bubble dynamics during the entire bubble life cycle. Notably, our findings suggest the existence of a critical microlayer thickness, which can be achieved through surface modifications, to sustain a high evaporation rate throughout the bubble life cycle. To optimize surface design, we proposed a microlayer morphology concept that links the microlayer morphology with the corresponding heat transfer performance on micro-pillar arrayed surfaces.

This study presents a layered transition metal dichalcogenide/black germanium (b-Ge) heterojunction photodetector that exhibits superior performance across a broad spectrum of wavelengths spanning from visible (vis) to shortwave infrared (SWIR). The photodetector includes a thin layer of b-Ge, which is created by wet etching of germanium (Ge) wafer to form submicrometer pyramidal structures. On top of this b-Ge layer, the WS2 thin film is deposited using pulsed laser deposition. In comparison to conventional germanium, b-Ge absorbs about 25% more light between 850 and 1750 nm wavelengths. The WS2/b-Ge photodetector has a peak photoresponsivity of 0.65 A/W, which is more than twice the photoresponsivity of the WS2/Ge photodetector at 1540 nm. Additionally, it shows better responsivity and response speed compared with other similar state-of-the-art photodetectors.
Such an improvement in the performance of the device is credited to the lighttrapping effect enabled by the germanium pyramids. Theoretical simulations employing the finite-difference time-domain technique help validate the concept. This novel photodetector holds promise for efficient detection of light across the vis to SWIR spectrum.

Magnetic field sensors are integral part of our household electronics, automation and IoT. Conventional magnetic field sensors are rigid components prepared on Si wafers. We realise biocompatible, biodegradable and self-healable magnetosensitive devices using printed and flexible electronics technologies. With these activities, we minimise electronic waste and bring magnetoelectronics to new application fields in medical implants, health monitoring and human-machine interfaces.

Composites consisting of magnetic fillers in polymers and elastomers enable new application scenarios in soft robotics [1,2] and reconfigurable actuation [3]. Furthermore, they gave birth to the novel technology of solution processable magnetic field sensors. We demonstrate that printed magnetoelectronics can be stretchable, skin-conformal, capable of detection of low magnetic fields and withstand extreme mechanical deformations [4,5]. We feature the potential of our skin-conformal sensors in augmented reality settings for remote and touchless control of virtual objects, scrolling electronic documents and zooming maps. We put forth technology to realise magnetic field sensors, which can be printed and self-heal upon mechanical damage [6]. This opens exciting perspectives for magnetoelectronics in smart wearables, interactive printed electronics. Moreover, this research motivates further explorations towards the realization of eco-sustainable magnetoelectronics. For the latter, we will discuss biocompatible and biodegradable magneto sensitive devices, which can help to minimise electronic waste and bring magnetoelectronics to new application fields in medical implants and health monitoring.

REFERENCES
[1] Y. Liu, G. Lin, M. Medina, M. G. Noguera, D. Makarov, and D. Jin, “Responsive magnetic nanocomposites for intelligent shape-morphing microrobots,” ACS Nano vol. 17, pp. 8899-8917, May 2023.
[2] M. Richter, J. Sikorski, P.Makushko, Y. Zabila, V. K. Venkiteswaran, D. Makarov, and S. Misra, “Locally addressable energy efficient actuation of magnetic soft actuator array systems,” Advanced Science vol. 10, pp. 2302077, Aug. 2023.
[3] M. Ha, G. S. Cañón Bermúdez, J. A.-C. Liu, E. S. Oliveros Mata, B. A. Evans, J. B. Tracy, and D. Makarov, "Reconfigurable magnetic origami actuators with on-board sensing for guided assembly," Adv. Mater. vol. 33, pp. 2008751, Jun. 2021.
[4] M. Ha, G. S. Cañón Bermúdez, T. Kosub, I. Mönch, Y. Zabila, E. S. Oliveros Mata, R. Illing, Y. Wang, J. Fassbender, and D. Makarov, “Reconfigurable magnetic origami actuators with on-board sensing for guided assembly,” Advanced Materials vol. 33, pp. 2005521, Mar 2021.
[5] E. S. Oliveros Mata, C. Voigt, G. S. Cañón Bermúdez, Y. Zabila, N. M. Valdez-Garduño, M. Fritsch, S. Mosch, M. Kusnezoff, J. Fassbender, M. Vinnichenko, and D. Makarov, "Dispenser printed bismuth-based magnetic field sensors with non-saturating large magnetoresistance for touchless interactive surfaces," Adv. Mater. Technol. vol. 7, pp. 2200227, Oct. 2022.
[6] R. Xu, G. S. Cañón Bermúdez, O. V. Pylypovskyi, O. M. Volkov, E. S. Oliveros Mata, Y. Zabila, R. Illing, P. Makushko, P. Milkin, L. Ionov, J. Fassbender, and D. Makarov, "Self-healable printed magnetic field sen-sors using alternating magnetic fields," Nature Communications vol. 13, pp. 6587, Nov. 2022.

Mechanically soft electronics relies on functional elements, which are prepared on flexible and elastic membranes, allowing for bending, folding, or twisting. This technology enables applications in smart skins, smart textiles and soft robotics. Crucial to flexible interactive on-skin and wearable electronics are flexible magnetic field sensors [1], facilitating the monitoring of various types of motion. Typically, magnetic thin films are employed in flexible magnetoelectronics for detecting in-plane magnetic fields [2-4]. To enhance sensitivity to out-of-plane magnetic fields [5], Bi-based Hall effect sensors have demonstrated efficiency in smart wearables and electromobility applications [6].

Semi-metallic Bi thin films exhibit exceptionally high magnetoresistance (MR) and a robust Hall effect, even at room temperature, particularly when patterned to a small lateral size. Our research delves into the remarkable strain sensitivity of Bi thin films to create a multifunctional flexible device capable of simultaneously measuring strain and magnetic fields. We fabricate Bi thin films of different thickness on ultrathin polyimide foils. These sensors prove their mechanically stable, enduring severe mechanical bending with radii as small as 1 mm for 10,000 bending cycles. We introduce and validate a measurement sequence based on the spinning current approach, effectively decoupling signals measured by a single sensor element in transversal and longitudinal resistance channels. Furthermore, we have developed a method to analyze the measured transversal and longitudinal resistances, enabling the assessment of the out-of-plane component of the magnetic field (Hall effect)
and vector components of in-plane strain (piezoresistive effect). These sensors find application as a component of smart skin for soft robotics and human-machine interfaces. In this presentation, we will demonstrate the key aspects linking the fundamental properties of Bi thin films to their practical implementation in flexible sensor devices for simultaneous strain and magnetic field sensing.

References
[1] G.S. Cañón Bermúdez et al., Magnetosensitive E-Skins for Interactive Devices. Adv. Funct. Mater. 31, 2007788 (2021).
[2] R. Xu, Y. Zabila et al., Self-healable printed magnetic field sensors using alternating magnetic fields. Nature Communications 13, 6587 (2022).
[3] M. Ha, Y. Zabila et al., Printable and Stretchable Giant Magnetoresistive Sensors for Highly Compliant and Skin-conformal Electronics. Adv. Mater. 33, 2005521 (2021).
[4] E. S. Oliveros Mata, Y. Zabila et al., Dispenser printed bismuth-based magnetic field sensors with nonsaturating large magnetoresistance for touchless interactive surfaces. Adv. Mater. Technol. 7, 2200227 (2022).
[5] P. Makushko, Y. Zabila et al., Flexible Magnetoreceptor with Tunable Intrinsic Logic for On-Skin Skin Touchless Human-Machine Interfaces. Adv. Funct. Mater. 31, 2101089 (2021).
[6] M. Melzer, Y. Zabila et al., Wearable Magnetic Field Sensors for Flexible Electronics. Adv. Mater. 27, 1274 (2015).

Magnetic field sensors are integral part of our household electronics, automation and IoT. Conventional magnetic field sensors are rigid components prepared on Si wafers. We realise biocompatible, biodegradable and self-healable magnetosensitive devices using printed and flexible electronics technologies. With these activities, we minimise electronic waste and bring magnetoelectronics to new application fields in medical implants, health monitoring and human-machine interfaces.
Composites consisting of magnetic fillers in polymers and elastomers enable new application scenarios in soft robotics [1,2] and reconfigurable actuation [3]. Furthermore, they gave
birth to the novel technology of solution processable magnetic field sensors. We demonstrate that printed magnetoelectronics can be stretchable, skin-conformal, capable of detection of low magnetic fields and withstand extreme mechanical deformations [4,5]. We feature the potential of our skinconformal sensors in augmented reality settings for remote and touchless control of virtual objects, scrolling electronic documents and zooming maps. We put forth technology to realise magnetic field sensors, which can be printed and selfheal upon mechanical damage [6]. This opens exciting perspectives for magnetoelectronics in smart wearables, interactive printed electronics. Moreover, this research motivates further explorations towards the realization of ecosustainable magnetoelectronics. For the latter, we will discuss biocompatible and biodegradable magneto sensitive devices, which can help to minimise electronic waste and bring magnetoelectronics to new application fields in medical implants and health monitoring.

REFERENCES
[1] Y. Liu, G. Lin, M. Medina, M. G. Noguera, D. Makarov, and D. Jin,
“Responsive magnetic nanocomposites for intelligent shape-morphing
microrobots,” ACS Nano vol. 17, pp. 8899-8917, May 2023.
[2] M. Richter, J. Sikorski, P.Makushko, Y. Zabila, V. K. Venkiteswaran,
D. Makarov, and S. Misra, “Locally addressable energy efficient
actuation of magnetic soft actuator array systems,” Advanced Science vol.
10, pp. 2302077, Aug. 2023.
[3] M. Ha, G. S. Cañón Bermúdez, J. A.-C. Liu, E. S. Oliveros Mata, B. A.
Evans, J. B. Tracy, and D. Makarov, "Reconfigurable magnetic origami
actuators with on-board sensing for guided assembly," Adv. Mater. vol. 33,
pp. 2008751, Jun. 2021.
[4] M. Ha, G. S. Cañón Bermúdez, T. Kosub, I. Mönch, Y. Zabila, E. S.
Oliveros Mata, R. Illing, Y. Wang, J. Fassbender, and D. Makarov,
“Reconfigurable magnetic origami actuators with on-board sensing for
guided assembly,” Advanced Materials vol. 33, pp. 2005521, Mar 2021.
[5] E. S. Oliveros Mata, C. Voigt, G. S. Cañón Bermúdez, Y. Zabila, N. M.
Valdez-Garduño, M. Fritsch, S. Mosch, M. Kusnezoff, J. Fassbender, M.
Vinnichenko, and D. Makarov, "Dispenser printed bismuth-based
magnetic field sensors with non-saturating large magnetoresistance for
touchless interactive surfaces," Adv. Mater. Technol. vol. 7, pp. 2200227,
Oct. 2022.
[6] R. Xu, G. S. Cañón Bermúdez, O. V. Pylypovskyi, O. M. Volkov, E. S.
Oliveros Mata, Y. Zabila, R. Illing, P. Makushko, P. Milkin, L. Ionov,
J. Fassbender, and D. Makarov, "Self-healable printed magnetic field sensors using alternating magnetic fields," Nature Communications vol. 13,
pp. 6587, Nov. 2022.

Direct encounters, which can occur when two animals come within a threshold distance of each another, underpin many ecological processes including predation, mating, contest competition, territory formation, and disease transmission. The probability of encounter is therefore of fundamental quantity, and has historically been quantified from animal tracking data via two classes of metrics that feature contrasting strengths and weaknesses. Trajectory-based methods estimate the frequency of simultaneous location observations between two individuals that are within a threshold distance, d. In contrast, distribution-based methods use home range overlap as a proxy for encounter potential. While trajectory-based metrics directly quantify the probability of encounter, they are sensitive to the sampling frequency and yield underestimates when data are sparse, often failing to detect any encounters. In contrast, home-range-based metrics have good statistical properties, including insensitivity to sampling frequency, but are not straightforwardly related to encounter probability. Here, we introduce a distribution-based estimator of the probability of encounter. Using mathematical arguments, simulated data, and empirical case studies, we show that, like trajectory-based methods, our metric directly and accurately estimates encounter probability, while also displaying the sampling insensitivity of methods based on home range overlap. Furthermore, our probability of encounter estimator features reliable confidence intervals, and is implemented in and fully integrated with the ctmm R package (v1.2+) for movement analysis.

Direct encounters, which can occur when two animals come within a threshold distance of each another, underpin many ecological processes including predation, mating, contest competition, territory formation, and disease transmission. The probability of encounter is therefore of fundamental quantity, and has historically been quantified from animal tracking data via two classes of metrics that feature contrasting strengths and weaknesses. Trajectory-based methods estimate the frequency of simultaneous location observations between two individuals that are within a threshold distance, d. In contrast, distribution-based methods use home range overlap as a proxy for encounter potential. While trajectory-based metrics directly quantify the probability of encounter, they are sensitive to the sampling frequency and yield underestimates when data are sparse. In contrast, home-range-based metrics have good statistical properties, including insensitivity to sampling frequency, but are not straightforwardly related to encounter probability. Here, we introduce a distribution-based estimator of the probability of encounter. Using mathematical arguments, simulated data, and empirical case studies, we show that, like trajectory-based methods, our metric directly and accurately estimates encounter probability, while also displaying the sampling insensitivity of methods based on home range overlap. Furthermore, our probability of encounter estimator features reliable confidence intervals, and is implemented in and fully integrated with the ctmm R package (v1.2+) for movement analysis.

Efficient broadband electronic frequency multipliers and modulators for the terahertz (THz) frequency range require integration of a highly nonlinear material like graphene (Gr) in an electronic device. In ferromagnetic (FM) materials, on the other hand, spin waves or magnons in a FM layer can be excited using THz light. Combining these materials in a Gr/FM heterostructure allows one to generate and inject a spin-polarized current into Gr, which is one goal of Gr-based spintronics. However, a major limitation arises in the presence of disorder and impurities on Gr during fabrication of a prototypical spintronic device, namely during metal deposition [1]. It has been shown that the level of structural damage can be reduced after the sputtering process on Gr by changing of sputtering configuration [2]. We follow this approach by depositing 2 nm of Permalloy (Py) onto single-layer graphene (SLG) with a change of the distance, which was 20 cm between target and substrate, and using SLG which was produced by chemical vapor deposition. We utilize two configurations, the standard configuration with the SLG facing the target and a flipped configuration, in which the backside of the SLG faces the target. Raman spectoscopy was carried out on the fabricated Si/SiO2/Gr/Py composite samples. Figure 1 compares the Raman spectra of SLG deposited in the two configurations. The characteristic D, G and 2D major peaks of Gr can be observed at around 1336 cm−1, 1582 cm−1 and 2678 cm−1, respectively. The Lorentzian shape of the 2D peak as well as the I2D/IG ratio of the samples for both configurations indicates a monolayer. The peak at 1336 cm−1 corresponds to the D-band, which is attributed to the presence of undesirable impurities in the structure. Since the D peak comes into sight in the presence of structural defects and disorders, the appearance of the higher D peak indicates that the deposition of Py induces disorder in the structure, especially in the unflipped deposition configuration. The ID/IG ratio which is used to assess the quality of the Gr was calculated as 0.31 for the flipped configuration (lower than the unflipped configuration, was 1.41) therefore this ratio implies a lower number of defects in the Gr. We see that the weak intensity of D-peak in the flipped configuration provides higher quality Gr and it was observed that even after Py deposition, quality of Gr can be maintained using the flipped configuration.

Terahertz (THz) spintronics, operating on picosecond timescales, involves the generation and control of non-equilibrium electron spin states within the THz frequency regime. Efficient generation and control of spin currents launched by THz radiation with subsequent ultrafast spin-to-charge conversion is the current challenge for the next-generation of high-speed communication and data processing units. Recent studies have shown that THz light can efficiently drive coherent spin currents in nanometer-thick ferromagnet (FM)/heavy-metal (HM) heterostructures, primarily due to demagnetization process of FM and the ultrafast spin Seebeck effect arising from a THz-induced temperature imbalance between electronic and magnonic systems and rapid electron-phonon relaxation. Owing to the fact that the electron-phonon relaxation time is comparable (or smaller) to the period of a THz wave, the induced spin current from each half cycle of the THz wave results in THz second harmonic generation (TSHG) and THz optical rectification. In this study, we explore the potential of utilizing subwavelength-sized gold periodic arrays with a grating period smaller than the THz wavelength to enhance local spin currents, thereby improving the efficiency of THz frequency conversion. By fabricating different gratings with varying widths of Au stripes and spacing between them, we aim to achieve efficient spintronic THz frequency conversion in the near-field regime. Our findings indicate that power efficiency increases as the gap size decreases, resulting in a nine-fold enhancement at a 2 μm gap size.

Terahertz (THz) spintronics, operating on picosecond timescales, involves the generation and control of non equilibrium electron spin states within the THz frequency regime. Recent studies have shown that THz light can efficiently drive coherent spin currents in nanometer-thick ferromagnet (FM)/heavy-metal (HM) heterostructures, primarily due to demagnetization process of FM and the ultrafast spin Seebeck effect. Owing to the fact that the electronphonon relaxation time is comparable (or smaller) to the period of a THz wave, the induced spin current from each half cycle of the THz wave results in THz second harmonic generation (TSHG) and THz optical rectification. In this study, we explore the potential of utilizing subwavelength-sized gold periodic arrays with a grating period smaller than the THz wavelength to enhance local spin currents, thereby improving the efficiency of THz frequency conversion.

Understanding large-scale vegetation cover dynamics has required the development of several mathematical models to predict its future in a changing climate. In these models, it is the rule rather than the exception that simplifications are made for mathematical simplicity and tractability of the model outcomes. Homogeneity and isotropy are assumptions that have allowed the community to develop a robust theory for the future of vegetation, and how this future is related to the phenomenon of spatial pattern formation. Nevertheless, several authors have extended the models beyond these assumptions, finding unexpected phenomena, such as the survivance of vegetation beyond the tipping point or the prediction of spatial structures not present in previous theories. In this work, we explore the effect of nonreciprocal interactions, which are a form of non-isotropy, combined with the finite region of the landscape that supports patterns modeled by boundary conditions for the model. We find that enough nonreciprocity can overcome the resilience induced by spatial patterns, and anti-intuitively, a homogeneous cover can become more resilient against environmental changes. Nonreciprocity always reduces the system's resilience, but introduces an interplay between the nonreciprocity and the competition range of plants that control the tipping point nontrivially. Our findings highlight the relevance of often ignored ingredients in mathematical models of vegetation cover.

Two-dimensional van der Waals heterostructures (2D vdWhs) are of significant interest due to their intriguing physical properties critically defined by the constituent monolayers and their interlayer coupling. Synthetic access to 2D vdWhs based on chemically tunable monolayer organic 2D materials remains challenging. Herein, the fabrication of a novel organic–inorganic bilayer vdWh by combining π-conjugated 2D coordination polymer (2DCP, i.e., Cu3BHT, BHT = benzenehexathiol) with graphene is reported. Monolayer Cu3BHT with detectable µm2-scale uniformity and atomic flatness is synthesized using on-water surface chemistry. A combination of diffraction and imaging techniques enables the determination of the crystal structure of monolayer Cu3BHT with atomic precision. Leveraging the strong interlayer coupling, Cu3BHT-graphene vdWh exhibits highly efficient photoinduced interlayer charge separation with a net electron transfer efficiency of up to 34% from Cu3BHT to graphene, superior to those of reported bilayer 2D vdWhs and molecular-graphene vdWhs. This study unveils the potential for developing novel 2DCP-based vdWhs with intriguing physical properties.

Silicon carbide has been considered a material for use in the construction of advanced hightemperature
nuclear reactors. However, one of the most important design issues for future reactors is
the development of structural defects in SiC under a strong irradiation field at high temperatures. To
understand how high temperatures affect radiation damage, SiC single crystals were irradiated at
room temperature and after being heated to 800 °C with carbon and silicon ions of energies ranging
between 0.5 and 21 MeV. The number of displaced atoms and the disorder parameters have been
estimated by using the channeling Rutherford backscattering spectrometry. The experimentally
determined depth profiles of induced defects at room temperature agree very well with theoretical
calculations assuming its proportionality to the electronic and nuclear-stopping power values. On
the other hand, a significant reduction in the number of crystal defects was observed for irradiations
performed at high temperatures or for samples annealed after irradiation. Additionally, indications
of saturation of the crystal defect concentration were observed for higher fluences and the irradiation
of previously defected samples.

The neutron Time-of-Flight (TOF) research facility at CERN, n_TOF, has been a pioneering platform for neutron cross-section measurements since its inception in 2001. It boasts three distinct experimental areas, each tailored to address a specific range of neutron energies. This paper delves into the intricacies of the n_TOF facility, including its recent upgrade during the Long Shutdown 2 (LS2) at CERN. Additionally, it highlights the key characteristics of the detectors employed for capture and fission cross-section measurements, paving the way for future research endeavors.

The experimental setup of the new measurement of 239Pu fission and capture cross-section in the n_TOF time-of-flight facility at CERN is presented. The measurement aims to address the needs and demands of nuclear data users. The experiment incorporates an innovative fast Fission Fragment Detector and the n_TOF Total Absorption Calorimeter, enabling the implementation of the fission tagging technique. Preliminary results exhibit the robust performance of the detector systems, along with the high quality of the new 239Pu samples. These samples were exclusively produced for this measurement by the European Commission’s Joint Research Centre in Geel.

Chromium is a very relevant element regarding criticality safety in nuclear reactors because of its presence in stainless steel, an important structural material. Currently, there are serious discrepancies between the different evaluations regarding the neutron capture cross sections of 50Cr and 53Cr, most probably related to the difficulty of reducing and then estimating the very large neutron scattering effects on the shape of the resonances. In this context, there is a recent entry in the Nuclear Energy Agency (NEA) High Priority Request List (HPRL) to measure these reactions between 1 and 100 keV with an accuracy of 8-10%. In response to this request, we have performed a time-of-flight experiment at CERN n_TOF (Switzerland) and a complementary activation experiment on 50Cr at 30 and 90 keV at CNA HiSPANoS (Spain). The experiments are presented herein, together with a discussion on the quality of the preliminary data and the results to be expected.

Cooperative photobiocatalytic processes have seen extensive potentials for the synthesis of both bulk and fine chemicals owing to their versatility, eco-friendliness, and cost-effectiveness. Nevertheless, developing a universal and effective synthetic strategy compatible with both catalytic systems remains challenging. In this study, we explored cationic liposomes as biocompatible photocatalyst encapsulation systems and combined them with bacteria overexpressing enzymes for two-step and three-step cascade reactions. Specifically, the water-soluble photocatalyst anthraquinone-2-sulfonate (AQS), which can oxidize benzyl alcohol, is encapsulated within the core of cationic liposomes composed of dioleoyl-3-trimethylammonium propane (DOTAP) and the helper lipid cholesterol. The positive charge on the liposome surface enabled electrostatic interactions with the negative charges on the membrane of Escherichia coli cells. Bacterial cells overexpressing various enzymes, such as Candida antarctica lipase B (CalB) and benzaldehyde lyase (BAL), and coated with liposomes enabled the production of added value compounds through cascade reactions with excellent production. These cascades involve CalB-catalyzed hydrolysis, BAL-catalyzed condensation, and AQS-driven photo-oxidation reactions. Therefore, the strategy offers more possibilities of combining photocatalysis with biocatalysis for recoverability, enhanced mass transfer, and enhanced compatibility in both industrial biotechnology and synthetic chemistry.

Field-effect transistors based on silicon nanowires have been extensively used for sensing applications since the compact nanoscale structures allow excellent regulation of electrostatic potential across the nanowire channel. Sensors based on Junctionless Nanowire Transistors (JNT) have shown excellent sensitivity in liquid phases but they have not yet been operated in the gas phase.
In this work, we report the fabrication and characterisation of silicon-based JNT devices and their initial tests as gas sensors. Silicon-on-insulator wafers are doped by ion implantation and flash lamp annealing. Device patterning is based on electron beam lithography, inductively-coupled reactive ion etching, metal deposition and lift-off.
JNT sensor tests exhibited characteristic shifts in the transfer curve and a systematic increase and decrease of p- and n-type current, respectively, under the influence of different gases like NO2 and NH3 confirming potential suitability as gas sensors for detecting atmospheric radicals.

While grain boundary engineering is attracting great interest as a potential strategy to fabricate highly electrochemically active materials, open questions remain in relation to the fundamental mechanisms of local property enhancement as well as to the potential technological impact of such nanostructuring strategies. In this paper, we consider nanocrystalline films of lanthanum chromite and we demonstrate the ability to turn the material from a predominantly electronic conductor to an excellent mixed-ionic electronic conductor by grain boundary doping. We highlight 4 orders of magnitude increase of the oxygen diffusion coefficient at grain boundaries and relate such a remarkable enhancement to local chemical changes. We show that grain boundary effects can be effectively exploited for technological purposes by fabricating a proof-of-concept symmetric solid oxide cell based on lanthanum chromite film electrodes. The cell is operated under reversible gas feeding conditions, exhibiting electrode self-healing characteristics. Our results provide new insights on the fundamental aspects of fast grain boundary oxygen diffusion and validate grain boundary engineering as a technologically relevant strategy for the realization of solid oxide cells with enhanced performance.

In this report, the ongoing developments of the n_TOF detectors are presented. The document describes the capabilities related to new research avenues and perspectives in new physics research with the n_TOF collaboration. It specifically summarizes the long and ongoing efforts of different working groups in developing detectors, considering the specific characteristics of the n_TOF experimental areas, with the goal of fully leveraging the unique features of the n_TOF facility.

Cryogenic magnetic refrigeration becomes more and more important nowadays, especially for the liquefaction of gases such as hydrogen. In this study, we have synthesized La_1–zCe_z(Fe_0.88–yMn_ySi_0.12)₁₃ samples and investigated their magnetic and magnetocaloric properties in order to assess their potential for cryogenic applications. By adjusting the Mn and Ce content and adding excess rare-earth elements, the first-order ferromagnetic transition was lowered from 200 to 40 K and the adiabatic temperature change of the samples was measured directly using pulsed magnetic fields. The sample with the lowest transition temperature still showed a significant adiabatic temperature change in magnetic fields up to 10 T, with an increasingly stronger first-order transition observed in samples with higher Ce substitution. In addition, we synthesized spherical powder with diameters between 20 and 120 μm using ultrasonic atomization while maintaining the magnetic transition, which is a promising starting material for future additive manufacturing of magnetocaloric materials.

Panel discussion

ART with particle therapy

We report on terahertz spectroscopic measurements of quantum spin dynamics on single crystals of a spin-1/2 frustrated spin-ladder antiferromagnet BiCu₂PO₆ as a function of temperature, polarization, and applied external magnetic fields. Spin triplon excitations are observed at zero field and split in applied magnetic fields. For magnetic fields applied along the crystallographic a axis, a quantum phase transition at B_c1 = 21.4 T is featured by a low-energy excitation mode emerging above B_c1, which indicates a gap reopening. For fields along the b axis and the c axis, different field dependencies are observed for the spin triplon excitations, whereas no low-lying modes could be resolved at field-induced phase transitions. We perform a theoretical analysis of the magnetic field dependence of the spin triplon modes by using continuous unitary transformations to determine an effective low-energy Hamiltonian. Through an exhaustive parameter search we find numerically optimized parameters to very well describe the experimentally observed modes, which corroborate the importance of significant magnetic anisotropy in the system.

High precision image-guided proton therapy in 10 years

HED Invited Conference Talk / Introduction to plasma accelerators

Eingeladener Vortrag zur Laser Ionenbeschleunigung und Anwendungen

An examination of the current landscape of image guidance in particle therapy, as utilized across numerous European particle therapy centres, will be provided herein. This analysis will encompass considerations pertaining to the anatomical location of tumours, the diverse clinical experiences, and the specific clinical demands encountered by various particle therapy centres.

The inducible enzyme cyclooxygenase-2 (COX-2) and the subsequent synthesis of eicosanoids initiated by this enzyme are important molecular players in bone healing. In this pilot study, the suitability of a novel selective COX-2 in-hibitor bearing a nitric oxide (NO) releasing moiety was investigated as a modulator of healing a critical size bone defect in rats. A 5-mm femoral defect was randomly filled with no material (negative control, NC), a mixture of col-lagen and autologous bone fragments (positive control, PC), or poly-co-caprolactone (PCL)-scaffolds coated with two types of artificial extra-cellular matrix (aECM; collagen/chondroitin sulfate (Col/CS) or colla-gen/polysulfated hyaluronic acid (Col/sHA3)). Bone healing was monitored by a dual-tracer ([18F]FDG/[18F]fluoride) approach using PET/CT imaging in vivo. In addition, ex vivo µCT imaging as well as histological and immunohisto-chemical studies were performed 16 weeks post-surgery. A significant higher uptake of [18F]FDG, a surrogate marker for inflammatory infiltrate, but not of [18F]fluorid, representing bone mineralization, was observed in the implanted PCL-scaffolds coated with either Col/CS or Col/sHA3. Molecular targeting of COX 2 with NO-coxib had no significant effect on tracer uptake in any of the groups. Histological and immunohistochemical staining showed no evidence of a positive or negative influence of NO-coxib treatment on bone healing.

es hat keine aussagefähiges Abstract vorgelegen

Um Forschende in den Grundkenntnissen der Metadatenkuration zu schulen, hat HMC den
Trainingskurs “Fundamentals of Scientific Metadata” entwickelt. (Gerlich et al. 2023)
HMC Hub Matter hat diesen Trainingskurs kürzlich für Communities aus dem Forschungsbereich
Materie angepasst, die von Teilchen-, Ionenstrahl- und Beschleunigerphysik bis hin zu Photonen- und
Neutronenforschung an Großgeräten reicht.

In this study, aluminum-doped zinc oxide (AZO) thin films were deposited onto a low-temperature polyethylene terephthalate (PET) substrate using DC magnetron sputtering. Deposition parameters included power range of 100−300 W, a working pressure of 15 mTorr, and a substrate temperature of 50 °C. Post-deposition, flash lamp annealing (FLA) was employed as a rapid thermal processing method with a pulse duration of 1.7 ms and energy density of 7 J·cm−2, aimed at enhancing the film's quality while preserving the temperature-sensitive PET substrate. FLA offers advantages over conventional annealing,
including shorter processing times and improved material properties. The structural, optical, and electrical characteristics of the AZO films were assessed using X-ray diffraction, field emission scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy, ultraviolet−visible spectroscopy, and Hall effect measurements. The results demonstrated that properties of AZO films varied with deposition and annealing conditions. Films deposited at 200 W and subjected to FLA exhibited superior crystallinity, with average visible light transmittance exceeding 80% and resistivity as low as 0.38 Ω·cm representing 95% improvement in transmittance. Electrical analysis revealed that carrier concentration, mobility, and resistivity were influenced by both sputtering and annealing parameters. These findings underscore the effectiveness of FLA in optimizing AZO thin film properties, highlighting potential in optoelectronics applications.

The intercalation of metal chlorides, and particularly iron chlorides, into graphitic carbon structures has recently received lots of attention, as it can not only protect this two-dimensional (2D) magnetic system from the effects of the environment, but also substantially alter the magnetic, electronic, and optical properties of both intercalant and host material. At the same time, the intercalation can result in the formation of structural defects, or defects can appear under external stimuli, which can affect materials performance. These aspects have received so far little attention in the dedicated experiments. In this study, we investigate the behavior of atomic-scale defects in iron chlorides intercalated into bilayer graphene (BLG) by using scanning transmission electron microscopy (STEM) and first-principles calculations. We observe transformations between the FeCl2 and FeCl3 phases and elucidate the role of defects in the transformations. Specifically, three types of defects are identified: Fe vacancies in FeCl2 domains, Fe adatoms and interstitials in FeCl3 domains, each exhibiting distinct dynamic behaviors. Our findings not only advance the understanding of intercalation chemistry of 2D materials, but also highlight the profound impact of atomic-scale defects on their properties and potential technological applications.

The presentation prepared for the PDAC 2024, is a short summary about the VECTOR project and its current status.

Characterization of Lithium ion battery components using inverse gas chromatography

The strata-bound, carbonate-hosted Pb-Zn-Ag (+ fluorite + baryte) districts of Gorno and Piani Resinelli belong to the Alpine metallogenic province located between Italy, Austria and Slovenia. The orebodies are hosted in the lower Carnian stratigraphic succession of the Lombardian Basin (Southalpine Domain, N Italy), mainly composed of peritidal limestones. The aim of this study is to constrain the ore-forming conditions using petrography, geochemistry, fluid inclusion microthermometry, and radiometric datings on both ore minerals
and associated diagenetic products.

Petrographic studies reveal that the mineralization was preceded by dolomitization, silicification, and brecciation events. Thermometric data from primary fluid inclusions in dolomite, sphalerite, and fluorite indicate the involvement of moderately hot (T between 70 and 150 °C) and high-salinity fluids (up to ~20 wt % eq NaCl) during ore precipitation. Radiometric dating performed on associated diagenetic minerals which pre- and postdate the sulfide mineralization reveals that the precipitation of the ore minerals occurred during the LateTriassic. Moreover, in situ analyses (EPMA, LA-ICP-MS) of trace elements on sphalerite will be presented here, including their implications for ore-forming conditions.

Several similarities between Gorno and Piani Resinelli in terms of diagenetic evolution of the host rock, temperature and composition of the fluids, and timing of the ore precipitation highlight the possibility that both districts could be related to a unique, widespread Late Triassic hydrothermal system, in which metal-rich fluids flowed upward through faults and associated fractures. This circulation in the Upper Triassic stratigraphic succession caused major modifications in the host rocks such as multiphase dolomitization, silicification,
dissolution, and brecciation, as well as the precipitation of ore minerals in a shallow burial setting.