Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

Electronic biosensors have found numerous applications in point-of-care (POC) diagnostics thanks to their affordability and facile integration into portable devices, enabling rapid digital display of measured data. However, this class of biosensors still did not reach the stability and reliability required for demanding healthcare applications, such as the diagnostics of complex diseases or therapy monitoring, where multiple biomarkers need to be measured simultaneously with high accuracy and sensitivity. In these application scenarios, multiplexing represents a promising practical solution enabling simultaneous and reproducible measurements at many sensing points, as well as robust statistics. Extended gate (EG) field-effect transistor (FET) biosensor systems are excellent candidates for multiplexed sensing of various physiologically relevant (bio)chemical analytes, from ions to biomolecules. The FET transducer endows the system with exceptional sensitivity and straightforward interfacing with readout electronics, while the physical separation of the gate electrode from the transducer facilitates the integration of multiple individually tailored sensing points into the compact, disposable, and cost-effective sensing interface with versatile architectures [1]. We have demonstrated multiplexed, portable, and standalone EG-FET biosensing platforms combining the optimized design of conventional electronics based on off-the-shelf components and different innovative assay strategies, thereby achieving remarkable detection limits for biomolecules, improved by several orders of magnitude compared to clinical gold standard ELISA assays. Using gold nanoparticle analyte labels as nanoantennae, we realized a highly sensitive POC immunosensor [2]. Moving beyond the traditional POC diagnostics applications, we implemented an indirect assay methodology enabling the detection of target molecules relevant for monitoring cancer immunotherapy [3]. Our EG-FET platforms offer a great opportunity for advanced digitalized healthcare screening and monitoring by quickly providing more comprehensive information to clinicians. They can be easily upgraded to support data connectivity and effective incorporation of artificial intelligence. We envision EG-FET biosensing platforms as important components of future digital health ecosystems.

References
[1] Ž. Janićijević, T.-A. Nguyen-Le, and L. Baraban, ‘Extended-gate field-effect transistor chemo- and biosensors: State of the art and perspectives’, Next Nanotechnology, vol. 3–4, p. 100025, Sep. 2023, doi: 10.1016/j.nxnano.2023.100025.
[2] Ž. Janićijević, T.-A. Nguyen-Le et al., ‘Multiplexed extended gate field-effect transistor biosensor with gold nanoantennae as signal amplifiers’, Biosensors and Bioelectronics, vol. 241, p. 115701, Dec. 2023, doi: 10.1016/j.bios.2023.115701.
[3] T.-A. Nguyen-Le et al. ‘Towards precision immunotherapy: FET biosensors for immunotherapeutic drug monitoring in UniCAR T-cell therapy’, Manuscript in preparation

Long-wavelength free-electrons lasers are unique sources of intense, narrowband THz radiation. I will discuss here time-resolved experiments, where intense THz radiation strongly drives and excites charge carriers in two different types of nanomaterials.
In the first experiment a single GaAs/InGaAs core-shell nanowire with a strained GaAs core and a highly doped InGaAs shell is excited with 12-THz radiation near the tip of a Neaspec scattering scanning near-field microscope (s-SNOM). Subsequently the spectrally resolved mid-infrared response (20-60 THz) is probed using a difference-frequency mixing source. Resulting from this intraband pumping we observe a red shift of the nanowire plasma resonance both in amplitude and phase spectra, which is ascribed to a heating of the electron distribution in the nonparabolic band and to electron transfer into the side valleys, resulting in an increase of the average effective mass.
In the second experiment we excite a single 2D layer of MoSe2 with THz radiation of photon energy in the vicinity of the trion binding energy (here 26 meV). A trion is an exciton that binds a second electron; it is known, even from the hydrogen atom, that its binding energy is roughly an order of magnitude smaller than the exciton binding energy. Subsequently the time-resolved photoluminescence is monitored to observe exciton and trion populations for different excitation photon energies. We clearly identify the resonant ionization of the trion and its conversion to an exciton.

Acoustic focusing of particle flow in microfluidics has been shown to be an efficient tool for particle separation for various chemical and biomedical applications. The mechanism behind the method is the selective effect of the acoustic radiation force on distinct particles. In this way, they can be selectively focused and separated. The technique can also be applied under stationary conditions, i.e., in the absence of fluid flows. In this study, the manipulation of self-propelled particles, such as Janus particles, in an acoustofluidic setup was investigated. In experiments with self-propelled Janus particles and passive beads, we explored the interplay between self-propulsion and the acoustic radiation force. Our results demonstrated unusual and potentially useful effects such as selective trapping, escape, and assisted escape in binary mixtures of active and passive particles. We also analyzed various aspects related to the behavior of Janus particles in acoustic traps in the presence and absence of flows.

The talk gives a short overview about the combination of flash lamp annealing and roll-to-roll applications including the application fields of inkjet printing with nanoparticle inks, transparent conduction oxides, and energy materials.

METABOLATOR is a web application for automated analysis of microcalorimetric metabolic data using Monod's equation. The software was developed in collaboration between the Institute of Resource Ecology and the Department of Information Services and Computing at Helmholtz-Zentrum Dresden - Rossendorf (HZDR), and is now offered as a web service for the community. In addition to publishing the software under an open source license, we made the service, which is hosted on HZDR infrastructure, citable by registering its metadata with DataCite and minting a dedicated Digital Object Identifier (DOI). In this talk, we will present the results of our collaboration from the point of view of a Research Software Engineer (RSE). We will introduce the METABOLATOR software, and discuss its development from initial trials into an installable package and web service. Moreover, we will debate the importance of persistent identifiers (PIDs) for reproducible, citable, and overall FAIR data analysis workflows.

We reveal and analyze an efficient magnetic dynamo action due to precession-driven hydrodynamic turbulence in the local model of a precessional flow, focusing on the kinematic stage of this dynamo. The growth rate of the magnetic field monotonically increases with the Poincaré number Po, characterizing precession strength, and the magnetic Prandtl number Pm, equal to the ratio of viscosity to resistivity, for the considered ranges of these parameters. The critical Po for the dynamo onset decreases with increasing Pm. To understand the scale-by-scale evolution (growth) of the precession dynamo and its driving processes, we perform spectral analysis by calculating the spectra of magnetic energy and of different terms in the induction equation in Fourier space. To this end, we decompose the velocity field of precession-driven turbulence into two-dimensional (2D) vortical and three-dimensional (3D) inertial wave modes. It is shown that the dynamo operates across a broad range of scales and exhibits a remarkable transition from a primarily vortex-driven regime at lower Po to a more complex regime at higher Po where it is driven jointly by vortices, inertial waves, and the shear of the background precessional flow. Vortices and shear drive the dynamo mostly at large scales comparable to the flow system size, and at intermediate scales, while at smaller scales it is mainly driven by inertial waves. This study can be important not only for understanding the magnetic dynamo action in precession-driven flows, but also in a general context of flows where vortices emerge and govern the flow dynamics and evolution.

Neutron irradiation causes embrittlement of reactor pressure vessel (RPV) steels. Post-irradiation annealing is capable of partly or fully restoring the unembrittled condition. While annealing at high temperatures (e.g. 475 °C) was successfully applied to extend the lifetime of operating VVER-440 reactors, the benefit of annealing at lower temperatures (e.g. 343 °C – the maximum to which the primary cooling water can be heated) is a matter of debate. In this study, neutron-irradiated VVER-440 RPV base metal and weld were exposed to isothermal annealing at 343 °C up to 2000 hours. Given the limited amount of material, the degree of recovery was estimated in terms of Vickers hardness, the ductile-brittle transition temperature derived from small punch tests, and the master curve reference temperature derived from fracture mechanics tests of subsized samples. For the base metal, small-angle neutron scattering was applied to underpin the findings at the nm-scale. We have found significant partial recovery in both materials after annealing for 300 hours or longer. The variations of the degree of recovery are critically discussed and put into the context of wet annealing.

Density functional theory based positron lifetime (PL) calculations for cation and oxygen monovacancies in a range of oxides – hematite, magnetite, hercynite, and alumina – have been conducted to compare the impact of defect chemistry and crystal structure on the predicted lifetimes. The role of defect charge state has also been examined. A comparison across the same type of crystalline structure but different composition shows that oxygen vacancies only induce a slight increase in the positron-electron overlap and thus barely modify the PL as compared to the bulk. A much more substantial increase of PL is observed for cation monovacancies, regardless of crystal structure or the elemental nature of the vacancy, which we ascribe to an enhanced localization of charge density around the vacant site. The structural and compositional richness of the oxide leads to longer defect PLs, with defected hercynite exhibiting the longest PLs. The charge state of cation monovacancies modifies only by a small percentage the positron localization, relegating to secondary importance the metal defect’s oxidation state in modifying the lifetime of positrons within vacancy traps.

Industrial multiphase flows are typically characterized by coexisting morphologies. Modern simulation methods are well established for dispersed (e.g., Euler-Euler) or resolved (e.g., Volume-of-Fluid) interfacial structures. A simulation method that requires less knowledge about the flow in advance would be desirable and should allow describing both types of interfacial structures – resolved and dispersed – in a single computational domain. Such methods that combine interface-resolving and non-resolving approaches are called hybrid models. A morphology adaptive multifield two-fluid model, named MultiMorph Model, is proposed, which is able to handle dispersed and resolved interfacial structures coexisting in the computational domain with the same set of equations. For large interfacial structures an interfacial drag formulation is used to describe them in a volume-of-fluid-like manner. For the dispersed structures, the baseline model developed at Helmholtz-Zentrum Dresden - Rossendorf e.V. (HZDR) is applied. The functionality of the framework is demonstrated by several test cases, including a single rising gas bubble in a stagnant water column. Recent developments focus on the transition region, where bubbles are over- or under-resolved for Euler-Euler or for Volume-of-Fluid, respectively. The contribution will focus on an overview about the fundamentals of the MultiMorph Model and recent simulation results for a plunging jet, a stratified counter-current air-water flow and a column tray of a distillation column.

The variable energy availability in the future energy system requires a certain flexibility of energy consumption by energy-intensive industrial processes. The raw materials industry traditionally has high energy demands and low flexibility. This contribution is concerned with the flexibility potential of the copper recycling industry. The current study utilized FactSage and HSC Chemistry software to simulate secondary copper production and OpenLCA, to quantify the environmental impacts of using various flexibility options, such as change in throughput, temporary shutdown of unit operations, and temporarily switching to hydrogen as an alternative energy source.

The folded structure and stability of proteins emanates from their interaction with the water solvent. Water at the protein surface is strongly impacted, resulting in a region with a perturbed hydrogen bonding network. This region, the solvation shell, has distinct properties from that of bulk water, including retarded dynamics and fewer hydrogen bonds. Changes in the structure and dynamics of solvation water can be both perturbed and reported on by Terahertz radiation. Yet, some fundamental properties of solvation water, such as energy transfer within the hydrogen bonding network, remain largely unexplored.
Here, we utilize the TELBE free electron laser source to investigate the nonlinear transmission of lysozyme protein solutions. Z-scan experiments were performed at 0.5 THz, revealing a large nonlinear transmission of water. The nonlinear transmission of lysozyme solutions had a concentration dependent effect, showing that the amount of available water has a role. For the largest protein concentration measured, an inversion in the sign of the nonlinear transmission was observed. These results indicate that the nonlinear properties of protein solutions depend on the fraction of bulk and solvation water, and suggest that the mechanism of energy transfer changes at a threshold value. This work has implications for the study of nonlinear properties in biological systems.

Biomolecular condensates are membrane-less organelles formed via liquid-liquid phase separation of intrinsically disordered proteins. Here, THz spectroscopy is utilized to reveal the structure and dynamics of hydration water in these liquid-like protein environments.

Investigations on how the froth height is influencing the flotation of ultrafine particles using the newly developed separation apparatus MultiDimFlot

Microwave-based reactions have gained traction in recent years due to their ability to enhance reaction rates and yield while reducing energy consumption. Also, according to the conception of ‘waste to materials’, various waste feeds are intensively sought to be tested. The experimental setup of this study involved varying pH levels, oxidation agents, and precipitation agents to optimize the synthesis process of iron red based on waste iron sulfate. The selection of oxidation and precipitation agents was found to significantly influence the pigment synthesis process. Various oxidizing agents, including hydrogen peroxide and atmospheric air, were evaluated for their effectiveness in promoting the oxidation of ferrous ions to ferric ions, essential for pigment formation. Additionally, different precipitation agents such as sodium hydroxide and ammonia solution were assessed for their ability to precipitate iron hydroxides and facilitate pigment particle formation. The characterization of synthesized pigments revealed promising results in terms of quality and color properties. Helium Ion Microscopy (HIM) analysis confirmed the formation of well-defined pigment particles with controlled morphology. X-ray diffraction (XRD) studies provided insights into the crystalline structure of the pigments, indicating the presence of characteristic iron oxide phases. By improving this technology, waste iron sulfate can be efficiently transformed into valuable iron pigments, offering a sustainable solution for waste management while meeting the growing demand for high-quality pigments.

We prepared two-dimensional concentric lateral heterostructures of the monolayer transition metal dichalcogenides (TMDCs) MoS₂ and TaS₂ by reactive molecular beam epitaxy (MBE) on chemically inert and weakly interacting Au(111). The heterostructures are in a size regime where quantum confinement can be expected. Despite large lattice mismatch a seamless interconnection of the two materials has been achieved, confirming that the semiconducting core is fully enclosed by a metallic border around its circumference. The resulting strain is analyzed on the atomic scale using scanning tunneling microscopy (STM), corroborated by calculations based on empirical potentials and compared to results from finite elements simulations.

Considering the increasing demand for Li-ion batteries, there is a need for sophisticated recycling strategies with both high recovery rates and low costs. Applying optical sensors for automating component detection is a very promising approach because of the non-contact, real-time process monitoring and the potential for complete digitization of mechanical sorting processes. In this work, mm-scale particles from shredded end-of-life Li-ion batteries are investigated by five different reflectance sensors, and a range from the visible to long-wave infrared is covered to determine the ideal detection window for major component identification as relevant input signals to sorting technologies. Based on the characterization, a spectral library including Al, Cu, separator foil, inlay foil, and plastic splinters was created, and the visible to near-infrared range (400–1000 nm) was identified as the most suitable spectral range to reliably discriminate between Al, Cu, and other battery components in the recycling material stream of interest. The evaluation of the different sensor types outlines that only imaging sensors meet the requirements of recycling stream monitoring and can deliver sufficient signal quality for subsequent mechanical sorting controls. Requirements for the setup parameters were discussed leading to the setup recommendation of a fast snapshot camera with a sufficiently high spectral resolution and signal-to-noise ratio.

Our aim is to obtain a process understanding of the interaction between Ln and plants, from the initial exposure and the cellular uptake until the translocation into and aboveground parts.
Therefore, we use hydroponically grown Avena strigosa, a grass cultivated as animal feed in many countries, to investigate the uptake of Eu(III), as analogue for trivalent Ln and the actinides Cm(III) and Am(III), and its
distribution throughout the plant.
Laser spectroscopy, chemical microscopy and data deconvolution by iterative factor analysis were combined with autoradiography, liquid chromatography, biochemical methods and ICP-MS to elucidate Eu(III) bioassociation and translocation behavior and to identify the involved physico-chemical binding forms of the metal in the different plant organs.

Our aim is to gain a molecular process understanding of the interaction between Ln and plants: from initial exposure, uptake and speciation in different parts of the root tissue, translocation via plant sap to deposition in shoots and leaves. Therefore, we used hydroponically grown Avena strigosa, a grass cultivated as animal feed in many countries. A. strigosa was exposed to europium, which serves as inactive analog for trivalent actinides (An) such as curium and americium.

The Perdew-Zunger (PZ) self-interaction correction (SIC) is an established tool to correct unphysical behavior in density functional approximations. Yet, PZ-SIC is well-known to sometimes break molecular symmetries. An example of this is the benzene molecule, for which PZ-SIC predicts a symmetry-broken electron density and molecular geometry, since the method does not describe the two possible Kekulé structures on an even footing, leading to local minima [Lehtola et al, J. Chem. Theory Comput. 2016, 12, 3195]. PZ-SIC is often implemented with Fermi-Löwdin orbitals (FLOs), yielding the FLO-SIC method, which likewise has issues with symmetry breaking and local minima [Trepte et al, J. Chem. Phys. 2021, 155, 224109].
In this work, we propose a generalization of PZ-SIC - the ensemble PZ-SIC (E-PZ-SIC) method - which shares the asymptotic computational scaling of PZ-SIC (albeit with an additional prefactor). E-PZ-SIC is straightforwardly applicable to various molecules, merely requiring one to average the self-interaction correction over all possible Kekulé structures, in line with chemical intuition. We showcase the implementation of E-PZ-SIC with FLOs, as the resulting E-FLO-SIC method is easy to realize on top of an existing implementation of FLO-SIC. We show that E-FLO-SIC indeed eliminates symmetry breaking, reproducing a symmetric electron density and molecular geometry for benzene. The ensemble approach suggested herein could also be employed within locally scaled variants of PZ-SIC and their FLO-SIC versions.

While two-dimensional (2D) materials are traditionally derived from bulk layered compounds bonded by weak van der Waals (vdW) forces, the recent surprising experimental realization of non-vdW 2D compounds obtained from non-layered crystals [1,2] foreshadows a new direction in 2D systems research. To elucidate their structure and properties, electron microscopy and first-principles calculations are indispensable tools.

Contributing to the predictive design of these novel nanoscale compounds, here, we present several dozens of candidates derived from applying data-driven research methodologies
in conjunction with autonomous first-principles calculations [3,4]. We find that the oxidation state of the surface cations of the 2D sheets as well as accounting for strong surface relaxations upon exfoliation are crucial factors determining their stabilization.
The candidates exhibit a wide range of appealing electronic, optical and in particular magnetic properties owing to the (magnetic) cations at the surface of the sheets. Despite of several ferromagnetic candidates, even for the antiferromagnetic representatives, the surface spin polarizations are diverse ranging from moderate to large values modulated in addition by ferromagnetic and antiferromagnetic in-plane coupling [3]. These features can be accessed by experimental techniques such as (spin-polarized) scanning tunnelling microscopy. At the same time, chemical tuning by surface passivation provides a valuable handle to further control the magnetic properties of these novel 2D compounds [5] thus rendering them an attractive platform for fundamental and applied nanoscience.

[1] A. Puthirath Balan et al., Nat. Nanotechnol. 13, 602 (2018).
[2] A. Puthirath Balan et al., Mater. Today 58, 164 (2022).
[3] R. Friedrich et al., Nano Lett. 22, 989 (2022).
[4] T. Barnowsky et al., Adv. Electron. Mater. 9, 2201112 (2023).
[5] T. Barnowsky et al., Nano Lett. in press (2024).

This repository contains data to test, develop and debug MALA and MALA based runscripts. If you plan to do machine-learning tests ("Does this network implementation work? Is this new data loading strategy working?"), this is the right data to test with. It is NOT production level data!

We report on defects dynamics during heat treatment in plastically deformed metallic materials using positron annihilation lifetime spectroscopy carried out on the intense pulsed positron beam. The conducted experiment allowed us to observe the changes in the concentration and sizes of vacancy-like defects observed during in-situ annealing. We monitored heat treatments up to 300 oC in hydrostatic extruded Ti and cavitation peened V-4Cr-4Ti alloy. We were able to track the recovery processes in Ti and redistribution of large voids at the surface of cavitation peened V-4Cr-4Ti alloy. The relaxation time during recovery was about 20 minutes. Performed experiments show that in cold-worked metallic materials significant changes in vacancy clusters concentrations occur at mildly elevated temperatures. The presented results give opportunity to the application of in-situ observation of defects dynamic to similar problems related to thermomechanical processing of metallic materials.

Matter at extreme densities and temperatures displays a complex quantum behavior that is characterized by Coulomb interactions, thermal excitations, and partial ionization. Such warm dense matter (WDM) is ubiquitous throughout the universe and occurs in a host of astrophysical objects such as giant planet interiors and white dwarf atmospheres. A particularly intriguing application is given by inertial confinement fusion, where both the fuel capsule and the ablator have to traverse the WDM regime in a controlled way to reach ignition.

In practice, rigorously understanding WDM is highly challenging both from experimental measurements and numerical simulations [1]. On the one hand, interpreting and diagnosing experiments with WDM requires a suitable theoretical description. One the other hand, there is no single method that is capable of accurately describing the full range of relevant densities and temperatures, and the interpretation of experiments is, therefore, usually based on a number of de-facto uncontrolled approximations. The result is the vicious cycle of WDM diagnostics: making sense of experimental observations requires theoretical modeling, whereas theoretical models must be benchmarked against experiments to verify their inherent assumptions.

In this work, we outline a strategy to break this vicious cycle by combining the X-ray Thomson scattering (XRTS) technique [2] with new ab initio path integral Monte Carlo (PIMC) capabilities [3,4,5]. As a first step, we have proposed to interpret XRTS experiments in the imaginary-time (Laplace) domain, which allows for the model-free diagnostics of the temperature [6] and normalization [7]. Moreover, by switching to the imaginary-time, we can directly compare our quasi-exact PIMC calculations with the experimental measurement [5]. This opens up novel ways to diagnose the experimental conditions, as we have recently demonstrated for the case of strongly compressed beryllium at the National Ignition Facility.

Our results open up new possibilities for improved XRTS set-ups that are specifically designed to be sensitive to particular parameters of interest [8]. Moreover, the presented PIMC capabilities are important in their own right and will allow for a gamut of applications, including equation-of-state calculations and the estimation of structural properties and linear response functions.

[1] T. Dornheim et al., Phys. Plasmas 30, 032705 (2023) [2] S. Glenzer and R. Redmer, Rev. Mod. Phys. 81, 1625 (2009) [3] T. Dornheim et al., J. Phys. Chem. Lett. 15, 1305-1313 (2024) [4] T. Dornheim et al., arXiv:2403.01979 [5] T. Dornheim et al., arXiv:2402.19113 [6] T. Dornheim et al., Nature Commun. 13, 7911 (2022) [7] T. Dornheim et al., arXiv:2305.15305 [8] Th. Gawne et al., arXiv:2403.02776

This study explores defect engineering in 2D materials using ion beam irradiation to modify the electrical and optical properties with potential in advancing quantum electronics and photonics. Helium and neon ions ranging from 5 to 7.5 keV are employed to manipulate charge transport in monolayer molybdenum disulfide (MoS2). In situ electrical characterization occurs without vacuum breakage post-irradiation. Raman and photoluminescence spectroscopy quantify ion irradiation’s impact on MoS2. Small doses of helium ion irradiation enhance monolayer MoS2 conductivity in field-effect transistor geometry by inducing doping and substrate charging. Findings reveal a strong correlation between the electrical properties of MoS2 and the primary ion used, as well as the substrate on which the irradiation occurred. Using hexagonal boron nitride (h-BN) as a buffer layer between MoS2 flake and SiO2 substrate yields distinct alterations in electrical behavior subsequent to ion irradiation compared to the MoS2 layer directly interfacing with SiO2. Molecular dynamics simulations and density functional theory provide insight into experimental results, emphasizing substrate influence on measured electrical properties post-ion irradiation.

This work details a Compton-scattering-based methodology, referred to as Backscatter Gating (BSG), for characterizing the time, energy, and position resolutions of long form factor organic scintillators using a single, fairly minimal measurement setup. Such a method can ease the experimental burden in scenarios where many such scintillator elements may need to be individually characterized before assembly into a larger detector system. A thorough theoretical exploration of the systematic parameters is provided, and the BSG method is then demonstrated by a series of experimental measurements. This “complete” characterization via the BSG method is novel, having previously been used primarily for energy resolution characterization. The method also allows for determination of the assembled scintillator’s technical attenuation length and provides a means of verifying the presence or absence of flaws within the scintillator or its optical coupling.

Transition metal oxynitrides are a promising class of functional materials for photoelectrochemical (PEC) applications. Although these compounds are most commonly synthesized via ammonolysis of oxide precursors, such synthetic routes often lead to poorly controlled oxygen-to-nitrogen anion ratios, and the harsh nitridation conditions are incompatible with many substrates, including transparent conductive oxides. Here, we report direct reactive sputter deposition of a family of zirconium oxynitride thin films and the comprehensive characterization of their tunable structural, optical, and functional PEC properties. Systematic increases of the oxygen content in the reactive sputter gas mixture enable access to different crystalline structures within the zirconium oxynitride family. Increasing oxygen contents lead to a transition from metallic to semiconducting to insulating phases. In particular, crystalline Zr2ON2-like films have band gaps in the UV−visible range and are n-type semiconductors. These properties, together with a valence band maximum position located favorably relative to the water oxidation potential, make them viable photoanode candidates. Using chopped linear sweep voltammetry, we indeed confirm that our Zr2ON2 films are PEC-active for the oxygen evolution reaction in alkaline electrolytes. We further show that high-vacuum annealing boosts their PEC performance characteristics. Although the observed photocurrents are low compared to state-of-the-art photoanodes, these dense and planar thin films can offer a valuable platform for studying oxynitride photoelectrodes, as well as for future nanostructuring, band gap engineering, and defect engineering efforts.

The growing demand for bio-pharmaceuticals necessitates improved methods for the
characterization of stirred tank reactors (STR) and their mixing heterogeneities. Traditional Eulerian
measurement approaches fall short, culminating in the use of Lagrangian Sensor Particles (LSP) to
map large-scale STRs and track the lifelines of microorganisms such as Chinese Hamster Ovary cells.
This study investigates the hydrodynamic characteristics of LSPs, specifically examining the effects
that size and position of the Center of Mass (CoM) has on their flow-following capabilities. Two
Lagrangian Particle (LP) designs are evaluated, one with CoM and Geometric Center aligned, and
another with a shifted CoM. The experimental study is conducted in a rectangular vessel filled with
deionized water featuring a stationary circular flow. Off-center LPs exhibit higher velocities, an
increased number of floor contacts, and moreover, a less homogeneous particle probability of presence
within the vessel compared to LPs with CoM and Geometric center aligned. Lattice-Boltzmann Large
Eddy Simulations provide complementary undisturbed fluid velocity data for the calculation of the
Stokes number St. Building upon these findings, differences in the Stokes number St between the
two LP variants of ΔSt = 0.01 (25 mm LP) and ΔSt = 0.13 (40 mm LP) are calculated, highlighting
the difference in flow behavior. Furthermore, this study offers a more representative calculation
of particle response time approach, as the traditional Stokes number definition does not account
for non-homogeneous particles, resulting in an alternative Stokes number (ΔStalt = 0.84 (25 mm
LP) and ΔStalt = 2.72 (40 mm LP)). This study contributes to the improved characterization of STRs
through the use of Lagrangian Sensor Particles. Results highlight the implications the internal mass
distribution has on LSP design, offering crucial considerations for researchers in the field.

Froth flotation is an efficient separation process for particles with sizes between 10 μm and 200 μm, which is based on differences in the particle wettabilities, or more precisely dewettingability. Therefore, a fundamental understanding of the interfacial properties is required. Within the project MultiDimFlot, which is part of the priority programme SPP2045, funded by the German research foundation (DFG), the selective separation of ultrafine particles (< 10 μm) according to multiple particle properties (e.g. wettability, shape, size) by flotation is investigated. For this purpose, two ultrafine glass particle fractions with different shapes are used, i.e. glass spheres and fragments, and their wettability is modified via an esterification reaction using alcohols, where the wettability of the esterified particles is controlled by the length of the alkyl chain.
In order to investigate the influence of wetting heterogeneities on the separation via flotation, glass slides with the same chemical composition as the glass particles and that were esterified in the same way, were analysed via atomic force microscopy (AFM). By applying colloidal probe AFM in dry and liquid mode, information on the hydrophobic interactions on the surface of the glass slides with different levels of wettability are obtained. Furthermore, the esterified glass slides are analysed by measuring static and dynamic contact angles against water using the sessile drop method. This information is set into context with the surface energy results of the glass particles, obtained via inverse gas chromatography as well as results obtained by liquid-liquid extraction of particles, which is used to study the behaviour of the particles at the interface.
The correlation of the various methods shed light on the (de)wetting(ability) heterogeneities, how these are changed through esterification and how these results can be transferred to flotation.

Stable composite objects (e.g. hadrons, nuclei, atoms, molecules, and superconducting pairs) formed by attractive forces are ubiquitous in nature. In contrast, composite objects stabilized via repulsive forces were long thought to be theoretical constructions due to their fragility in naturally occurring systems. Surprisingly, the formation of bound atom pairs by strong repulsive interactions has been demonstrated experimentally in optical lattices1. Despite this success, repulsively bound particle pairs were believed to have no analogue in condensed matter due to strong decay channels. Here, we present spectroscopic signatures of repulsively bound three-magnon states and bound magnon pairs, in the Ising-like chain antiferromagnet BaCo2V2O8. In large transverse fields, below the quantum critical point, we identify repulsively bound magnon states by comparing terahertz spectroscopy measurements to theoretical results for the Heisenberg-Ising chain antiferromagnet, a paradigmatic quantum many-body model2–5. Our experimental results show that these high-energy repulsively bound magnon states are well separated from continua, exhibit significant dynamical responses and, despite dissipation, are sufficiently long-lived to be identified. As the transport properties in spin chains can be altered by magnon bound states, we envision such states could serve as resources for magnonics based quantum information processing technologies6–8.

To improve the quality of photocathodes is one of the critical issues in enhancing the stability and reliability of photo-injector systems. Magnesium has a low work function (3.6 eV) and shows high quantum efficiency (QE) after proper surface cleaning. This paper presents the investigation of alternative surface cleaning procedures, such as ps laser cleaning, thermal cleaning and ion beam cleaning. The QE is able to be improved two magnitudes after the treatment.

Superconducting radio frequency (SRF) photoinjectors offer advantages for continuous wave (CW) operation and high brightness, high current beam generation. One of the critical components for successful operation of SRF photoinjectors is the photocathode system. HZDR is building a sophisticated cathode exchange system to ensure accurate, particle-free and warm cathode exchange. A novel alignment process aligns the cathode to the gun axis without touching the cathode plug itself. Less than 10 particles as small as 0.3 micrometer are detected
during the cathode load-lock tests.

Ongoing miniaturization down to a few nanometers will lead to further significant
reductions in the power consumption of microchips and sensors. The number of
innovative applications immediately arise from the potential of integrating a
microbattery as a power source for flexible electronics, wearables, the Internet of
Things, medical implants and sensor chips.
In this work, a thin film lithium-Ion battery (TF-LIB) is demonstrated. The TF-LIB consists
of a high potential copper silicide anode (CuSi-anode) that can be integrated on a Siwafer
with standard semiconductor technology and a hybrid polymer electrolyte with a
high lithium-ion transference number. Two cathode materials were tested: LiFePO4 and
NCA.
The CuSi-anode is fabricated by Si sputtering followed by flash lamp annealing (FLA).
This anode material replaces metallic lithium for reaching high energy densities and
provides the thermal stability required in microelectronics (> 230 °C for soldering).
The hybrid polymer electrolyte is mechanically stable against the volume change of the
silicon during the lithiation/ delithiathion processes. The electrolyte is unreactive and
thermally stable at high temperatures during operation.

Amyotrophic lateral sclerosis (ALS) leads to death within 2–5 yr. Currently, available drugs only slightly prolong survival. We present novel insights into the pathophysiology of Superoxide Dismutase 1 (SOD1)- and in particular Fused In Sarcoma (FUS)-ALS by revealing a supposedly central role of glycolic acid (GA) and D-lactic acid (DL)— both putative products of the Parkinson’s disease associated glyoxylase DJ-1. Combined, not single, treatment with GA/DL restored axonal organelle phenotypes ofmitochondria and lysosomes in FUS- and SOD1-ALS patient-derived motoneurons (MNs). This was not only accompanied by restoration of mitochondrial membrane potential but even dependent on it. Despite presenting an axonal transport deficiency as well, TDP43 patient-derived MNs did not share mitochondrial depolarization and did not respond to GA/DL treatment. GA and DL also restored cytoplasmic mislocalization of FUS and FUS recruitment to DNA damage sites, recently reported being upstream of the mitochondrial phenotypes in FUS-ALS. Whereas these data point towards the necessity of individualized (gene-) specific therapy stratification, it also suggests common therapeutic targets across different neurodegenerative diseases characterized by mitochondrial depolarization.

Industrial effluents or process waters generated from spent lithium-ion batteries (LIBs) recycling operations often contain high concentrations of lithium ions (Li+). This study characterizes the composition of process water obtained from pre-treatment and concentration operations of LIBs recycling. Ion-exchange experiments are conducted using synthetic lithium solutions (1 g/L) and industrial waters to understand Li+ recovery. Employing four commercial cationic resins, fast Li+ exchange kinetics are observed fitting the pseudo-second order model. The equilibrium isotherm data corresponds to the Langmuir adsorption model and reveals a Li capacity of 30 32 mg/g using AmberliteTM IRC 120 H, 70 mg/g using Lewatit® TP 308 H, 37 40 mg/g using Lewatit® TP 208 Na, and 37-41 mg/g using Lewatit® TP 260 Na. While the resins initially demonstrate moderate affinity for Li+, this can be significantly enhanced by increasing the Li+ concentration. Notably, as LIBs recycling operation effluents typically contain minimal competing ions, these results underscore the potential of employing ion exchange as a viable method to recover and concentrate lithium before precipitation into lithium salts.

Quantum path interferences occur whenever multiple equivalent and coherent transitions result in a common final state. Such interferences strongly modify the probability of a particle to be found in that final state, a key concept of quantum coherent control. When multiple nonlinear and energy-degenerate transitions occur in a system, the multitude of possible quantum path interferences is hard to disentangle experimentally. Here, we analyze quantum path interferences during the nonlinear emission of electrons from hybrid plasmonic and photonic fields using time-resolved photoemission electron microscopy.We experimentally distinguish quantum path interferences by exploiting the momentum difference between photons and plasmons and through balancing the relative contributions of their respective fields. Our work provides a fundamental understanding of the nonlinear photon–plasmon–electron
interaction. Distinguishing emission processes in momentum space, as introduced here, could allow nano-optical quantum-correlations to be studied without destroying the quantum path interferences.

We consider birefringent (i.e., polarization changing) scattering of x-ray photons at the superposition of two optical laser beams of ultrahigh intensity and study the resonant contributions of axions or axionlike particles, which could also be short lived. Applying the specifications of the Helmholtz International Beamline for Extreme Fields (HIBEF), we find that this setup can be more sensitive than previous light-bylight scattering (birefringence) or light-shining-through-wall experiments in a certain domain of parameter space. By changing the pump and probe laser orientations and frequencies, one can even scan different axion masses, i.e., chart the axion propagator.

Thermochemical treatment is significantly impacted by the physiochemical properties of lignocellulosic biomass. Traditional characterization methods lack granularity, requiring advanced analytical techniques for comprehensive biomass characterization. This study analyzed elemental composition and their distribution in untreated rice husk, rice straw, and bamboo chips at micron and sub-micron scales. Results reveal significant variations in composition and spatial distribution of metallic components among agro-residues. Thermogravimetric analysis shows divergent decomposition patterns, while spectroscopic analysis indicates structural complexities and distinct silica content. Surface mapping illustrates prevalent silica and alkali metals on rice husk and rice straw. Atomic force microscopy depicts distinctive surface morphologies, with rice straw exhibiting heightened roughness due to silica bodies. Inductively coupled plasma-mass-spectrometry identified the abundance of alkali and alkaline earth metals in rice waste. Time-of-flight secondary ion mass spectrometry elucidates elemental spatial localization, affirming heterogeneous distribution across rice waste and homogenous distribution across bamboo waste. This study bridges the gap between biomass composition and optimized thermochemical conversion outcomes.

The in vivo evolution of radiotherapy necessitates innovative platforms for preclinical investigation, bridging the gap between bench research and clinical applications. Understanding the nuances of radiation response, specifically tailored to proton and photon therapies, is critical for optimizing treatment outcomes. Within this context, preclinical in vivo experimental setups incorporating image guidance for both photon and proton therapies are pivotal, enabling the translation of findings from small animal models to clinical settings. The SAPPHIRE project represents a milestone in this pursuit, presenting the installation of the small animal radiation therapy integrated beamline (SmART+ IB, Precision X-Ray Inc., Madison, Connecticut, USA) designed for preclinical image-guided proton and photon therapy experiments at University Proton Therapy Dresden. Through Monte Carlo simulations, low-dose on-site cone beam computed tomography imaging and quality assurance alignment protocols, the project ensures the safe and precise application of radiation, crucial for replicating clinical scenarios in small animal models. The creation of Hounsfield lookup tables and comprehensive proton and photon beam characterizations within this system enable accurate dose calculations, allowing for targeted and controlled comparison experiments. By integrating these capabilities, SAPPHIRE bridges preclinical investigations and potential clinical applications, offering a platform for translational radiobiology research and cancer therapy advancements.

The discovery of the first binary neutron star merger, GW170817, has spawned a plethora of global numerical relativity simulations. These simulations are often ideal (with dissipation determined by the grid) and/or axisymmetric (invoking ad hoc mean-field dynamos). However, binary neutron star mergers (similar to X-ray binaries and active galactic nuclei inner discs) are characterized by large magnetic Prandtl numbers, Pm, (the ratio of viscosity to resistivity). Pm is a key parameter determining dynamo action and dissipation but it is ill-defined (and likely of order unity) in ideal simulations. To bridge this gap, we investigate the magnetorotational instability (MRI) and associated dynamo at large magnetic Prandtl numbers using fully compressible, three-dimensional, vertically stratified, isothermal simulations of a local patch of a disc. We find that, within the bulk of the disc (z ≲ 2H, where H is the scale-height), the turbulent intensity (parametrized by the stress-to-thermal-pressure ratio α), and the saturated magnetic field energy density, Emag, produced by the MRI dynamo, both scale as a power with Pm at moderate Pm (4 ≲ Pm ≲ 32): Emag ~ Pm0.74 and α ~ Pm0.71, respectively. At larger Pm (≳ 32), we find deviations from power-law scaling and the onset of a plateau. Compared to our recent unstratified study, this scaling with Pm becomes weaker further away from the disc mid-plane, where the Parker instability dominates. We perform a thorough spectral analysis to understand the underlying dynamics of small-scale MRI-driven turbulence in the mid-plane and of large-scale Parker-unstable structures in the atmosphere.

Brownian dynamics simulations are utilized to study segregation phenomena far from thermodynamic
equilibrium. In the present study, we expand upon the analysis of binary colloid mixtures
and additionally introduce a third particle species to further our understanding of colloidal
systems. Gravitationally driven, spherical colloids immersed in an implicit solvent are confined
in two-dimensional linear microchannels. The interaction between the colloids is modeled by the
Weeks-Chandler-Andersen potential, and the confinement of the colloids is realized by hard walls
based on the solution of the Smoluchowski equation in half space. In binary and ternary colloidal
systems, a difference in the driving force is achieved by differing colloid sizes, but fixed mass density.
We observe for both the binary and ternary systems that a driving force difference induces
a nonequilibrium phase transition to lanes. For ternary systems, we study the tendency of lane
formation in dependence of the diameter of the medium-sized colloids. Here, we find a sweetspot for
lane formation in ternary systems. Furthermore, we study the interaction of two differently sized
colloids at the channel walls. Recently, we observed that driven large colloids push smaller colloids
to the walls. This results in small particle lanes at the walls at early simulation times. In this work,
we additionally find that thin lanes are unstable and dissolve over very long time frames. Furthermore,
we observe a connection between lane formation and the nonuniform distribution of particles
along the channel length. This nonuniform distribution occurs either alongside lane formation or in
shared lanes (i.e. lanes consisting of two colloid types).

The Julia programming language was created 10 years ago and is now a mature and stable language with a large ecosystem including more than 8,000 third-party packages. It was designed for scientific programming to be a high-level and dynamic language as Python is, while achieving runtime performances comparable to C/C++ or even faster. With this, we ask ourselves if the Julia language and its ecosystem is ready now for its adoption by the High Energy Physics community. We will report on a number of investigations and studies of the Julia language that have been done for various representative HEP applications, ranging from computing intensive initial data processing of experimental data and simulation, to final interactive data analysis and plotting. Aspects of collaborative code development of large software within a HEP experiment has also been investigated: scalability with large development teams, continuous integration and code test, code reuse, language interoperability to enable an adiabatic migration of packages and tools, software installation and distribution, training of the community, benefit from development from industry and academia from other fields.

The critical behavior of the order-disorder phase transition in the buckled dimer structure of the Si(001) surface is investigated both theoretically by means of first-principles calculations and experimentally by spot profile analysis low-energy electron diffraction (SPA-LEED). We use density functional theory (DFT) with three different functionals commonly used for Si to determine the coupling constants of an effective lattice Hamiltonian describing the dimer interactions. Experimentally, the phase transition from the low-temperature c(4×2)- to the high-temperature p(2×1)-reconstructed surface is followed through the intensity and width of the superstructure spots within the temperature range 78–400K. Near the critical temperature Tc = 190.6K, we observe universal critical behavior of spot intensities and correlation lengths, which falls into the universality class of the two-dimensional (2D) Ising model. From the ratio of correlation lengths along and across the dimer rows we determine effective nearest-neighbor couplings of an anisotropic 2D Ising model,
J = (−24.9 ± 0.9stat ± 1.3sys )meV and J⊥ = (−0.8 ± 0.1stat )meV.We find that the experimentally determined coupling constants of the Ising model can be reconciled with those of the more complex lattice Hamiltonian
from DFT when the critical behavior is of primary interest. The anisotropy of the interactions derived from the
experimental data via the 2D Ising model is best matched by DFT calculations using the PBEsol functional.
The trends in the calculated anisotropy are consistent with the surface stress anisotropy predicted by the
DFT functionals, pointing towards the role of surface stress reduction as a driving force for establishing the
c(4×2)-reconstructed ground state.

Utilization of plastic materials (e.g., polyethylene) in mulching film production has inevitably resulted in nondegradable
pollutants in soil, which accordingly promotes the development of biodegradable mulching film
industry. As a rich renewable, biodegradable aromatic polymer, Lignin exhibits great potential for fabricating
functional biodegradable composite mulching films. In recent years, composite mulching films containing lignin
have garnered more interest for both practical applications and fundamental research, but comprehensive reviews
detailing preparation and application of this rapidly developing composite are still limited. Herein, we
begin with a brief description about the processes used to prepare lignin-based biodegradable mulching film.
Furthermore, the design and application advances of lignin-based biodegradable mulching films are elaborated
based on the polymer materials used, including natural and synthetic biodegradable polymers. Finally, the
remaining challenges and future perspectives of lignin-based biodegradable mulching films are summarized. We
expect that this finding will shed light on the forthcoming research of lignin-based biodegradable mulching film,
and stimulate the development in this research area.

If radionuclides (RN) enter the food chain and are ingested by humans, they pose a potential health risk due to their radio- and chemotoxicity. In order to accurately assess the health risk after oral ingestion of RN in food and beverages and to apply effective decontamination methods, it is essential to understand the processes of (bio)chemistry and speciation of RN at the molecular level.
To minimize the health risk, decorporation agents, which are usually strong complexones, are used after the accidental incorporation of RN in order to increase excretion. To date, however, only the aminopolycarboxylate diethylenetriaminepentaacetic acid (DTPA) has been used commercially, although it is only effective for trivalent actinides. Alternative potential decorporation agents such as the hydroxypyridinone 3,4,3-LI-HOPO (HOPO) are being developed,1 but they are not yet ready for commercial use.
Our group experimentally investigated the speciation of trivalent lanthanides and actinides (Ln(III)/An(III)) as well as uranium (U(VI)) in model fluids of the digestive tract in the absence and presence of decorporation agents. This work is part of the German joint project "Speciation and transfer of radionuclides in the human organism with special consideration of decorporation agents (RADEKOR)".
The artificial biofluids saliva, gastric juice, pancreatic juice and bile were synthesized according to the international Unified Bioaccessibility Method (UBM) of the Bioaccessibility Research Group of Europe (BARGE).2 The solutions were spiked with the lanthanide Eu(III) as a non-radioactive analogue for trivalent actinides as well as the actinides Cm(III) and U(VI). Samples were analysed spectroscopically, mainly using time-resolved laser-induced luminescence spectroscopy (TRLFS). By analysing the spectra with parallel factor analysis (PARAFAC) and comparing them with the luminescence spectra of the individual components of the biofluids, we were able to determine the speciation of the metal ions in each biofluid. The results were confirmed and partially improved with NMR investigations.
Speciation studies for Eu(III) and Cm(III) in artificial biofluids resulted in variable coordination spheres with carbonate, phosphate and also some proteins such as α-amylase or mucin, depending on the composition of the biofluid.3 The complexation of U(VI) is mainly dominated by carbonate.
To investigate the impact of potential decorporation agents on the speciation of RN in the biofluids of the digestive system, distinct amounts of selected complexones were added to the solutions containing biofluid and metal and analysed as described. Beside DTPA as commercially used standard decorporation agent we investigated the recently developed and very promising complexone HOPO.1 Furthermore, we considered the diphosphonate etidronic acid (1-Hydroxyethylidene-1,1-diphosphonic acid, HEDP), which was already used as a pharmaceutical, and also alternative aminopolycarboxylates like ethylene diamine tetraacetic acid (EDTA) and ethylene glycol tetraacetic acid (EGTA).
The influence of the complexones on the speciation of metal ions varied. For Eu(III), for example, HOPO could displace the bioligands just as strongly as DTPA, while EDTA and EGTA had less effect. HEDP, on the other hand, is not suitable for trivalent actinides as it forms insoluble complexes at physiologically relevant pH.4 HOPO was also able to displace the very strong bioligand carbonate from the U(VI) coordination sphere, whereas HEDP, for example, only caused a change in the U(VI) species in the biofluids at much higher concentrations than HOPO.
The results of this work contribute to a better understanding of the effect of decorporation agents after RN incorporation at the molecular level and supports making them more effective.

(S)-1-(2-[18F]fluoroethyl)tryptophan ((S)-[18F]FETrp) is a promising PET radiotracer under clinical investigation for imaging indoleamine 2,3-dioxygenase 1 (IDO1) activity.1 IDO1 is one of the main enzymes involved in the tryptophan metabolism, and plays a significant role in several diseases, including cancers. To date, the radiosynthesis of this tryptophan analogue remains highly challenging due to partial racemization occurring during the nucleophilic radiofluorination step and subsequent complicated purification processes. These issues result in prolonged reaction times and low radiochemical yields, which could ultimately impede the widespread use of this radiotracer. In this study, we develop a short, epimerization-free and efficient automated procedure for the radiosynthesis of (S)-[18F]FETrp under “low base” radiofluorination conditions. To this end, enantiomerically pure (S)- and (R)-FETrp references as well as their corresponding (S)- and (R)-tosylate precursors were obtained from Na-Boc-(L/D)-tryptophan in 2 and 4 steps, respectively. Manual optimisation of the radiolabelling conditions using tetrabutylammonium [18F]fluoride resulted in >90% radiochemical conversion with more than 99% enantiomeric purity. Then, the (S)-[18F]FETrp radiosynthesis was fully automated on a SynChrom R&D EVOI module to produce the radiotracer in 55.2 ± 7.5% radiochemical yield, 99.9% radiochemical purity, 99.1 ± 0.5% enantiomeric excess, and molar activity of 53.2 ± 9.3 GBq/mol (n = 3). This optimised and robust production method could facilitate further investigations of this relevant PET radiotracer for imaging IDO1 activity.

Crystalline materials such as monazite have been considered for the storage of radionuclides due to their apparent radiation stability. Understanding their structural chemical response to radiation damage is a key component of determining their suitability for this application. Herein, high resolution structural studies were performed on the monazite solid solution La1-CexPO4 (x = 0.25, 0.5, 0.75, 1) in order to understand the role of structural chemistry on irradiation stability. Ceramic samples were irradiated with 14MeV Au ions with 1014 ions/cm2 and 1015 ions/cm2 to simulate the recoil of daughter nuclei from the alpha decay of actinides. The extent of radiation damage was analysed in detail using scanning electron microscopy
(SEM), Raman spectroscopy, grazing incidence X-ray diffraction (GI-XRD) and high-energy-resolution fluorescence detection extended X-ray absorption fine structure (HERFD-EXAFS) spectroscopy. SEM and Raman revealed extensive structural damage as well as the importance of grain boundary regions, which appear to impede the propagation of defects. Both radiation-induced amorphisation and recrystallisation were studied by grazing incidence X-ray diffraction, highlighting the exceptional ability of monazite to remain crystalline at high fluences throughout the solid solution. Both, diffraction and HERFD-EXAFS experiments show that while atomic disorder is increased in irradiated samples compared to pristine ceramics,
the short-range order was found to be largely preserved, facilitating recrystallisation. Crucially, this is consistent for all investigated samples, despite the chemical disorder introduced in the solid solution.

This study provides for the first time details of the mineralogy, petrography and mineral paragenetic relationships of manganese ores of the Avontuur deposit, a prominent northern outlier of the Kalahari Manganese Field in the Northern Cape Province of South Africa. Using a combination of light and electron microscopy and X-ray powder diffractometry on an extensive suite of exploration drill core samples, it is shown that the manganese ores comprise an exceptionally fine-grained assemblage of Mn2+-silicates (friedelite, tephroite, gageite), Mn2+/Mn3+-oxides (jacobsite, hausmannite) and Mn2+-carbonates (rhodochrosite, kutnahorite, Mn-dolomite and Mn-calcite). This mineral assemblage is a product of diagenesis and very low-grade regional metamorphism. Locally, this assemblage is overprinted by contact metamorphism or supergene alteration. Despite close geochemical and textural similarities, the manganese ores of the Avontuur deposit are surprisingly different in their mineralogy compared to the carbonate- and braunite-dominated mangano-lutites of the main Kalahari deposit. Distinctly higher concentrations of both SiO2and Fe2O3in the mangano-lutites of the Avontuur deposit as compared to the main Kalahari Deposit provide the reason for the markedly different mineralogy. Such marked differences in bulk chemistry are tentatively attributed to systematic lateral variations in the physicochemical conditions of mineral precipitation during the deposition of the Hotazel Formation.

The Mn₂ complex (Mn(II)₂(TPDP)(O₂CPh)₂)(BPh₄) (1, TPDP = 1,3-bis(bis(pyridin-2-ylmethyl)amino)propan-2-ol, Ph = phenyl) was prepared and subsequently characterized via single-crystal X-ray diffraction, X-ray absorption, electronic absorption, and infrared spectroscopies, and mass spectrometry. 1 was prepared in order to explore its properties as a structural and functional mimic of class Ib ribonucleotide reductases (RNRs). 1 reacted with superoxide anion (O₂(•–)) to generate a peroxido-MnIIMnIII complex, 2. The electronic absorption and electron paramagnetic resonance (EPR) spectra of 2 were similar to previously published peroxido-Mn(II)Mn(III) species. Furthermore, X-ray near edge absorption structure (XANES) studies indicated the conversion of a Mn(II) 2 core in 1 to a Mn(II)Mn(III) state in 2. Treatment of 2 with para-toluenesulfonic acid (p-TsOH) resulted in the conversion to a new Mn(II)Mn(III) species, 3, rather than causing O—O bond scission, as previously encountered. 3 was characterized using electronic absorption, EPR, and X-ray absorption spectroscopies. Unlike other reported peroxido-Mn(II)Mn(III) species, 3 was capable of oxidative O—H activation, mirroring the generation of tyrosyl radical in class Ib RNRs, however without accessing the Mn(III)Mn(IV) state.

Cycling stability of the photochromic effect in rare-earth oxyhydride thin films is of great importance for longterm applications such as smart windows. However, an increasingly slower bleaching rate upon photochromic cycling was found in yttrium oxyhydride thin films; the origin of this memory effect is yet unclear. In this work, the microstructural changes under six photodarkening-bleaching cycles in YHxOy and GdHxOy thin films are investigated by in situ illumination Doppler broadening positron annihilation spectroscopy, complemented by positron annihilation lifetime spectroscopy (PALS) investigations on YHxOy films before and after one cycle. For the first three cycles, the Doppler broadening S parameter after bleaching increases systematically with photodarkening-bleaching cycle, and correlates with the bleaching time constant extracted from optical transmittance measurements. This suggests that the icrostructural evolution that leads to progressively slower bleaching involves vacancy creation and agglomeration. PALS suggests that during a photodarkening-bleaching cycle, divacancies are formed that are possibly composed of illumination-induced hydrogen vacancies and preexisting yttrium monovacancies, and vacancy clusters grow, which might be due to local removal of hydrogen. If bleaching is a diffusion-related process, the formed vacancy defects induced by illumination might affect the diffusion time by reducing the diffusion coefficient. Hydrogen loss could also be a key factor in the reduced bleaching kinetics. Other microstructural origins including domain growth, or formation of OH−hydroxide groups, are also discussed with respect to the slower bleaching kinetics. During the fourth to sixth photodarkening-bleaching cycle, reversible shifts in the Doppler S and W parameters are seen that are consistent
with the reversible formation of metallic-like domains, previously proposed as a key factor in the mechanism for the photochromic effect.

Dense plasma environment affects the electronic structure of ions via variations of the microscopic
electrical fields, also known as plasma screening. This effect can be either estimated by simplified
analytical models, or by computationally expensive and to date unverified numerical calculations.
We have experimentally quantified plasma screening from the energy shifts of the bound-bound
transitions in matter driven by the x-ray free electron laser (XFEL). This was enabled by identifi-
cation of detailed electronic configurations of the observed Kα, Kβ and Kγ lines. This work paves
the way for improving plasma screening models including connected effects like ionization poten-
tial depression and continuum lowering, which will advance the understanding of atomic physics in
Warm Dense Matter regime.

Neutron reflectivity (NR) was used to study the sorption of Eu(III) by graphene oxide (GO) films exposed to ethanol solution of EuCl3. Most of the earlier sorption studies have been performed using GO dispersed in solution. In contrast, layered structure of GO films imposes limitations for penetration of ions between individual sheets. The analysis of NR data recorded before and after sorption under vacuum demonstrates an increase of GO film thickness due to sorption by 35–40%. The characterization of chemical state of Eu(III) sorbed by GO films by X-ray absorption near-edge structure (XANES) in high-energy resolution fluorescence detection (HERFD) method at the Eu L3 edge reveals that it remains the same as in anhydrous EuCl3. Analysis of all collected data including reference experiments with bulk GO samples allows to conclude that EuCl3 penetrates into GO interlayers with ethanol solution and remains trapped in interlayers after evaporation of ethanol. Sorption of EuCl3 results in nearly complete amorphization of film and likely formation of voids, thus making NR models based on specific volume of unit cell not valid for quantitative evaluation of Eu sorption. Limitations of NR method must be taken into account in future studies of sorption by thin films.

In recent years, density functional theory (DFT) has revolutionzed simulations in the domain of warm dense matter (WDM) which focuses on unraveling behavior of matter in fusion reactor, planetary interiors and other areas of high energy physics. The success of DFT relies on accurate approximations of the exchange-correlation (XC) effects based on exact quantum monte carlo (QMC) results. In this contribution, we summarize our recent work toward improving XC at finite temperatures, which is called thermal PBE[1] and incorporting the improvements in LIBXC[2], a library widely used in the material science community. We highlight the software engineering challenges in the field of high performance computing including: (i) deployment of continuous integration (CI) using Gitlab runners, (ii) incorporating containers for CI and reproducibility and (iii) refactoring strategies. We also highlight the importance of research software engineering (RSE) for validating accurate utilization of community high-performance-computing codes.

References

[1] https://doi.org/10.48550/arXiv.2308.03319
[2] https://doi.org/10.1016/j.softx.2017.11.002

In this work, we propose a supervised framework for spectral unmixing of binary intimate mixtures. The core idea is based on geodesic distance measurements and regression to estimate the fractional abundances. The main assumption is that spectral reflectances of binary mixtures form a curve between the two endmembers, and the mixture's relative position on this curve serves as an indicator of its fractional abundances. We propose four novel approaches to approximate this relative position. From this, the fractional abundances are obtained using Gaussian process regression. The proposed framework simultaneously copes with the spectral variability by hypersphere and high-dimensional simplex projections. The approach is extensively validated on real datasets, including binary mineral mixtures and industrial clay powder mixtures produced in a laboratory setting, comprising 60 binary mixtures derived from five types of clay powders: Kaolin, Roof clay, Red clay, mixed clay, and Calcium hydroxide, measured by a variety of hyperspectral sensors in the VNIR-SWIR and mid-and longwave infrared regions. A comparison with the linear mixing model and several nonlinear mixing models demonstrates the superiority of the proposed approach.

CoNb₂O₆ is a model system for a spin-1/2 one-dimensional (1D) transverse-field Ising magnet (TFIM) with a rather low three-dimensional (3D) Néel ordering temperature at T_N = 2.95 K. We studied CoNb₂O₆ using ultrasound measurements down to 0.3 K in transverse magnetic fields applied along the b direction. Upon entering the 3D ordered state, we observe pronounced anomalies in the transverse acoustic mode c₆₆. In particular, from 1.3 to 1.5 K and around 4.7 T, this mode reveals an almost diverging softening, which is considerably reduced at lower and higher magnetic fields. We interpret this as an influence of quantum critical fluctuations emerging from the quantum critical point (QCP) of the 1D Ising spin chains at about 4.75 T, which lies below the QCP of the 3D ordering at about 5.4 T. This is clear experimental evidence of the predicted generic phase diagram for a TFIM with superimposed 3D ordering.

In this work, we study magnetoelastic interactions by means of ultrasound experiments in α-RuCl₃—a prototypical material for the Kitaev spin model on the honeycomb lattice, with a possible spin-liquid state featuring Majorana fermions and Z₂-flux excitations. We present results of the temperature and in-plane magnetic-field dependence of the sound velocity and sound attenuation for several longitudinal and transverse phonon modes propagating along high-symmetry crystallographic directions. A comprehensive data analysis above the magnetically ordered state provides strong evidence of phonon scattering by Majorana fermions. This scattering depends sensitively on the value of the phonon velocities relative to the characteristic velocity of the low-energy fermionic excitations describing the spin dynamics of the underlying Kitaev magnet. Moreover, our data displays a distinct reduction of anisotropy of the sound attenuation, consistent with the presence of thermally excited Z₂ visons. We demonstrate the potential of phonon dynamics as a promising probe for uncovering fractionalized excitations in α-RuCl₃ and provide new insights into the H-T phase diagram of this material.

We present a ³¹P NMR investigation of BaCdVO(PO₄)₂ focusing on the nearly saturated regime between μ₀H_c1 = 4.05 T and μ₀H_c2 = 6.5 T, which used to be considered a promising candidate for a spin-nematic phase. NMR spectra establish the absence of any dipolar order there, whereas the weak field dependence of the magnetization above H_c1 is accounted for by Dzyaloshinskii-Moriya interaction terms. The low-energy spin dynamics (fluctuations), measured by the nuclear spin-lattice relaxation rate T₁ ⁻¹, confirms the continuity of this phase and the absence of any low-temperature phase transition. Unexpectedly, the spin dynamics above H_c1 is largely dominated by two-magnon processes, which is expected above the saturation field of a spin-nematic phase, but not inside. This shows that BaCdVO(PO₄)₂ is indeed close to a spin-nematic instability; however, this phase is not stabilized. We thus confirm recent theoretical predictions that the spin-nematic phase can be stabilized, at most, in an extremely narrow field range close to saturation or is rather narrowly avoided [Jiang et al., Phys. Rev. Lett. 130, 116701 (2023)].

Methanol is considered as an essential base chemical, which is widely known for its versatility and broad potential use contexts in future chemical industries and energy storage applications. Methanol production pathways powered by renewable electricity sources, also known as power-to-methanol processes, are characterized by low specific life-cycle emissions and are therefore of paramount interest. One possible renewable process chain features proton-conducting high temperature electrolyzers combined with a direct hydrogenation of CO2. In this paper, a techno-economic forecast study of this process chain is presented and specific production costs of renewable methanol under different electricity supply scenarios are determined and discussed for the years 2030 and 2050. The studies showed that flexible grid-supported scenarios through direct spot-market participation and renewable scenarios enable the largest production cost reduction potential in the upcoming decades.

The microstructure of a Cu43%Cr alloy after high-pressure torsion (HPT) processing and annealing for 1 hour was analyzed using Doppler broadening – variable energy PAS (DB-VEPAS) and conventional positron annihilation lifetime spectroscopy (cPALS). DB-VEPAS analysis of the near-surface defects reveals the existence of a nanosized oxide layer, whose thickness increases from 43 nm to 103 nm with temperature (210°C-850 °C), while the diffusion length is unaffected around 20 nm. cPALS analysis evidenced two lifetime components of the bulk defects, namely the components related to either vacancy or dislocation, for the as-received material with annealing at 925°C. After HPT processing, the alloy showed two components which correspond to positrons trapped and annihilated at dislocations (lifetime ̴ 160 ps) in Cu and Cr and at clusters of vacancies (about 13-10 vacancies). The intensity of the first component decreases with increasing annealing temperatures from 210 to 850 °C, thereby implying a partial annihilation of dislocations due to the microstructure recovery. The variation of the second component depends on the variation of vacancy cluster size (from about 13 and 10 to about 4 vacancies) resulting from different annealing temperatures. Additionally, the Vickers microhardness measurements show that the alloy is substantially hardened after processing by HPT for N = 20 turns. After annealing for 1 hour at 210, 550, and 850°C, the HPT-processed alloy after 5 turns demonstrated a gradual softening by the microstructural recovery. Annealing-induced hardening is observed after HPT for 20 turns followed by heating up to 550°C, while softening is observed after annealing at 850°C.

The ionic structure of high-pressure, high-temperature fluids is a challenging theoretical problem with applications to planetary interiors and fusion capsules. Here we report a multimessenger platform using velocimetry and in situ angularly and spectrally resolved x-ray scattering to measure the thermodynamic conditions and ion structure factor of materials at extreme pressures. We document the pressure, density, and temperature of shocked silicon near 100 GPa with uncertainties of 6%, 2%, and 20%, respectively. The measurements are sufficient to distinguish between and rule out some ion screening models.

The low efficiency of conventional liquefaction technologies based on the Joule-Thomson expansion makes liquid hydrogen currently not attractive enough for large-scale energy-related technologies that are important for the transition to a carbon-neutral society. Magnetocaloric hydrogen liquefaction has great potential to achieve higher efficiency and is therefore a crucial enabler for affordable liquid hydrogen. Cost-effective magnetocaloric materials with large magnetic entropy and adiabatic temperature changes in the temperature range of 77 ∼ 20 K under commercially practicable magnetic fields are the foundation for the success of magnetocaloric hydrogen liquefaction. Heavy rare-earth-based magnetocaloric intermetallic compounds generally show excellent magnetocaloric performances, but the heavy rare-earth elements (Gd, Tb, Dy, Ho, Er, and Tm) are highly critical in resources. Yttrium and light rare-earth elements (La, Ce, Pr, and Nd) are relatively abundant, but their alloys generally show less excellent magnetocaloric properties. A dilemma appears: higher performance or lower criticality? In this review, we study how cryogenic temperature influences magnetocaloric performance by first reviewing heavy rare-earth-based intermetallic compounds. Next, we look at light rare-earth-based, "mixed" rare-earth-based, and Gd-based intermetallic compounds with the nature of the phase transition order taken into consideration, and summarize ways to resolve the dilemma.

Three Positron Annihilation Spectroscopy (PAS) techniques have been employed to investigate the point defects of Al-doped Zinc Oxide
(AZO) thin films grown by Radio Frequency (RF) magnetron sputtering with different substrates and deposition parameters. The films
were grown with thickness varying from 100 to 300 nm, and their crystalline quality ranged from single crystalline epitaxial to partially
amorphous. We found that the main defect in the crystalline samples is the 3VZn-VO four vacancy complex, with a concentration around
1E18−1E19 cm−3. In polycrystalline films larger vacancy clusters, within 10%−20% of the total concentration, were detected. These vacancy
clusters are inferred to be most likely located at the grain boundaries. In partially amorphous films the concentration of these larger vacancy
clusters, located either at grain boundaries or in the amorphous regions of the film, approached even the 40%, and also some sub-nano voids
have been observed.

Ultrafast X-ray computed tomography is an advanced imaging technique for multiphase flows. It has been used with great success for studying gas–liquid as well as gas–solid flows. Here, we apply this technique to analyze density-driven particle segregation in a rotating drum as an exemplary use case for analyzing industrial particle mixing systems. As glass particles are used as the denser of two granular species to be mixed, beam hardening artefacts occur and hamper the data analysis. In the general case of a distribution of arbitrary materials, the inverse problem of image reconstruction with energy-dependent attenuation is often ill-posed. Consequently, commonly known beam hardening correction algorithms are often quite complex. In our case, however, the number of materials is limited. We therefore propose a correction algorithm simplified by taking advantage of the known material properties, and demonstrate its ability to improve image quality and subsequent analyses significantly.

Conjugated coordination polymers (c-CPs) are unique organic–inorganic hybrid semiconductors with intrinsically high electrical conductivity and excellent charge carrier mobility. However, it remains a challenge in tailoring electronic structures, due to the lack of clear guidelines. Here, we develop a strategy wherein controlling the redox state of hydroquinone/benzoquinone (HQ/BQ) ligands allows for the modulation of the electronic structure of c-CPs while maintaining the structural topology. The redox-state control is achieved by reacting the ligand TTHQ (TTHQ=1,2,4,5-tetrathiolhydroquinone) with silver acetate and silver nitrate, yielding Ag4TTHQ and Ag4TTBQ (TTBQ=1,2,4,5-tetrathiolbenzoquinone), respectively. In spite of sharing the same topology consisting of a two-dimensional Ag−S network and HQ/BQ layer, they exhibit different band gaps (1.5 eV for Ag4TTHQ and 0.5 eV for Ag4TTBQ) and conductivities (0.4 S/cm for Ag4TTHQ and 10 S/cm for Ag4TTBQ). DFT calculations reveal that these differences arise from the ligand oxidation state inhibiting energy band formation near the Fermi level in Ag4TTHQ. Consequently, Ag4TTHQ displays a high Seebeck coefficient of 330 μV/K and a power factor of 10 μW/m ⋅ K2, surpassing Ag4TTBQ and the other reported silver-based c-CPs. Furthermore, terahertz spectroscopy demonstrates high charge mobilities exceeding 130 cm2/V ⋅ s in both Ag4TTHQ and Ag4TTBQ.

The dynamic matrix method was employed to perform theoretical calculations for investigating both static and
dynamic characteristics of thick ferromagnetic films. This approach considers situations where a noncollinear
equilibrium magnetization exists along the thickness due to a thickness-dependent uniaxial anisotropy and inter-
facial interactions in a synthetic antiferromagnet. In the former scenario, the study exposes a correlation between
noncollinear static magnetization and a nonmonotonic dependence of ferromagnetic resonance frequency, where
a frequency decrease is observed at low fields in the unsaturated regime. Regarding the synthetic antiferromagnet
structure, the research demonstrates noncoherent magnetization rotation in the spin-flop regime, with twisted
magnetization states influencing the critical and nucleation fields that define the spin-flop region. The results of
the investigation were compared to the macrospin approach, where the magnetization is assumed to be uniform
along the thickness. The study suggests that the contribution of noncollinear magnetic moments may mimic the
role of the biquadratic interaction in the macrospin model, implying that such a biquadratic term may be over-
estimated in coupled ferromagnetic films with thicknesses exceeding the material’s intrinsic exchange length.
Finally, the model was compared with experimental data obtained from a Py/Ir/Py synthetic antiferromagnet,
demonstrating that the theoretical consideration of a twisting equilibrium state of the magnetization precisely
reproduces the observed dynamic and static properties of the nanostructure.

An interlaboratory study, involving eigth international laboratories and coordinated by COMTES FHT (Czech Republic), was conducted to validate tensile measurements obtained using miniature specimens on additively manufactured (AM) components and artifacts. In addition to AM 316L stainless steel (316L SS), a wrought highstrength steel (34CrNiMo6V, equivalent to AISI 4340) was also used. Based on the results, a precision statement in accordance with ASTM E691 standard practice was developed, intended for inclusion in a proposed annex to
the ASTM E8/E8M tension testing method. The primary outcomes of the study highlighted the agreement between yield and tensile strength measured from miniature and standard-sized tensile specimens. Furthermore, most tensile properties exhibited similar standard deviations, offering users insight into the efficacy of miniature specimen applications.

Increased signs of DNA damage have been associated to aging and neurodegenerative diseases. DNA damage repair mechanisms are tightly regulated and involve different pathways depending on cell types and proliferative vs. postmitotic states. Amongst them, fused in sarcoma (FUS) was reported to be involved in different pathways of single- and double-strand break repair, including an early recruitment to DNA damage. FUS is a ubiquitously expressed protein, but if mutated, leads to a more or less selective motor neurodegeneration, causing amyotrophic lateral sclerosis (ALS). Of note, ALS-causing mutation leads to impaired DNA damage repair. We thus asked whether FUS recruitment dynamics differ across different cell types putatively contributing to such cell-type-specific vulnerability. For this, we generated engineered human induced pluripotent stem cells carrying wild-type FUS-eGFP and analyzed different derivatives from these, combining a laser micro-irradiation technique and a workflow to analyze the real-time process of FUS at DNA damage sites. All cells showed FUS recruitment to DNA damage sites except for hiPSC, with only 70% of cells recruiting FUS. In-depth analysis of the kinetics of FUS recruitment at DNA damage sites revealed differences among cellular types in response to laser-irradiation-induced DNA damage. Our work suggests a cell-type-dependent recruitment behavior of FUS during the DNA damage response and repair procedure. The presented workflow might be a valuable tool for studying the proteins recruited at the DNA damage site in a real-time course.

1Molecular Imaging Branch, National Institute of Mental Health, National Institutes of Health, 10 Center Drive, Bethesda, MD, 20892, USA (Email: xxx)
2Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Institute of Radiopharmaceutical Cancer Research, Department of Neuroradiopharmaceuticals, Research Site Leipzig, 04318 Leipzig, Germany
*Authors contributed equally to this work.
Background
Positron emission tomography (PET) imaging of cannabinoid receptor type 2 (CB2R) has been challenging because selective and metabolically stable PET tracers have thus far been unavailable. Here, we describe [18F]JHU94620-d8, a deuterated isotopologue of [18F]JHU94620, which was purposely designed to image CB2R with improved metabolic stability in rodents and non-human primates.

Methods
[18F]JHU94620-d8 was radiolabeled from its bromobutane-d8 precursor by reacting with [18F]F–K2.2.2. in CH3CN at 80°C for 15 minutes. PET imaging was performed in 6 male Sprague Dawley rats and a rhesus macaques after intravenous injection of [18F]JHU94620-d8 at high molar activity and radiochemical purity under baseline and blocked conditions. Cold parent (1.5 mg/kg) was used as a blocking agent. The efflux transporter substrate potential of the tracer was also assessed in mice with dual P-glycoprotein (P-gp)/breast cancer resistance protein (BCRP) transporter knockout. Ex vivo experiments were performed in rats (n=3) to check for brain parent and radiometabolite concentrations at 30 min post-radioligand injection. Tracer uptake was also evaluated in a rat model of inflammation induced by lipopolysaccharide (LPS) (50 µg in 5µL) injected into the right striatum at Days 1, 9, and 15 post-LPS injection (n=6).

Results
In rats under baseline and blocked conditions, [18F]JHU94620-d8 displayed rapid uptake and quick washout. No blocking effect was observed with cold parent. In monkeys, peak brain uptake was higher in blocked versus baseline conditions (4.8 vs. 3.4 standardized uptake value (SUV)), and both conditions had similarly rapid washout, indicating low specific binding to CB2R. The tracer showed no substrate effect in dual efflux transporter knockout mice. There was no specific uptake of [18F]JHU94620-d8 in the LPS-injected rats at Days 1, 9, or 15, and high CB2R expression was confirmed by Western Blot of brain tissue from animals with the highest expression on Day 15. The ex vivo rat study found that the tracer was stable in in vitro plasma, with radiometabolites present in plasma and spleen as well as in the brain with a peripheral origin .

Conclusion
Although [18F]JHU94620-d8 generates fewer radiometabolites than its non-deuterated analogues, its usefulness requires further evaluation in pathological models of CB2R overexpression. A more potent and selective PET radiotracer for imaging CB2R may be desirable

The behaviour of any physical system is determined by the order parameter whose distribution is governed by the geometry of the physical space of the object, in particular its dimensionality and curvature [1]. Curvilinear magnetism is a framework, which helps understanding the impact of geometrical curvature on complex magnetic responses of curved 1D wires and 2D shells [2-4]. The lack of inversion symmetry and emergence of curvature induced anisotropy and Dzyaloshinskii-Moriya interaction (DMI) stemming from the exchange interaction [5,6] are characteristic of curved surfaces. Recently, a non-local chiral symmetry breaking was discovered [7], which is responsible for the coexistence and coupling of multiple magnetochiral properties within the same magnetic object [8]. 3D shaped magnetic objects enable realization of non-linear systems accommodating multiple solitons with complex interactions. Those are relevant for numerous research and technology fields ranging from non-conventional computing, spin-wave splitters for low-energy magnonics, superconducting electronics and small scale robotics. In our recent work, we combined theory, simulations and experimental explorations to demonstrate that magnetic vortices and antivortices can be stabilised in magnetic wireframe structures prepared using nanoscale direct writing methods like focused electron beam induced deposition [9]. This method allows designing magnetic wireframes with arbitrary complexity including helices, tripods, tetrapods, cube-shaped or buckyball-shaped architectures. The unique feature is that magnetic wireframes can support large number of vortices and antivortices. The fundamental beauty is that the topological properties of the surface of the wireframe object determine uniquely the number and type of magnetic solitons. For instance, magnetic N-pod is topologically equivalent to a sphere and hence can support N vortices and N-2 antivortices (i.e., 2N-2 magnetic solitons per object). Even more interesting is that it is possible to realise objects with topology of N-torus, which can support only one type of magnetic solitons. Yet these are antivortices but not vortices. In 3D geometries, the prevailing type of magnetic solitons is antivortices rather than vortices. For instance, 4-torus supports 6 antivortices only. The key aspect is that these are solitons of the same type which do not annihilate upon interaction. Hence, they are attractive for implementation of reservoir and neuromorphic computing. In particular, the stability of antivortex lattices combined with spin-wave propagation into wireframe structures may be useful for potential application in magnonic-based computing. Moreover, the direct integration of nanofabricated 3D wireframes into standard 2D lithographically created systems with coplanar or Ω-shaped antennas or detectors should allow extending unconventional computing into 3D offering additional functionalities such as a higher degree of interconnectivity.

[1] P. Gentile et al.; Electronic materials with nanoscale curved geometries; Nature Electronics (review) 2022 5, 551.
[2] D. Makarov et al.; Curvilinear micromagnetism: from fundamentals to applications (Springer, Zurich, 2022).
[3] D. Makarov et al.; New dimension in magnetism and superconductivity: 3D and curvilinear nanoarchitectures; Adv. Mat. (review) 2022 34, 2101758.
[4] D. Sheka et al.; Fundamentals of curvilinear ferromagnetism: statics and dynamics of geometrically curved wires and narrow ribbons; Small (review) 2022 18, 2105219.
[5] Y. Gaididei et al.; Curvature effects in thin magnetic shells; Phys. Rev. Lett. 2014 112, 257203.
[6] O. Volkov et al.; Experimental observation of exchange-driven chiral effects in curvilinear magnetism; Phys. Rev. Lett. 2019 123, 077201.
[7] D. Sheka et al.; Nonlocal chiral symmetry breaking in curvilinear magnetic shells; Commun. Phys. 2020 3, 128.
[8] O. Volkov et al.; Chirality coupling in topological magnetic textures with multiple magnetochiral parameters; Nature Com. 2023 14, 1491.
[9] O. Volkov et al.; Three-dimensional magnetic nanotextures with high-order vorticity in soft magnetic wireframes; Nature Com. 2024 15, 2193.

Engineering materials with highly tunable physical properties in response to external stimuli is a cornerstone strategy for advancing energy technology. Among various approaches, engineering ionic defects and understanding their roles are essential in tailoring emergent material properties and functionalities. Here, we demonstrate an effective approach for creating and controlling ionic defects (oxygen vacancies) in epitaxial Gd-doped CeO2−x (CGO)(001) films grown on Nb:SrTiO3(001) single crystal. Our results exhibit a significant limitation in the formation of excess oxygen vacancies in the films during high-temperature film growth. However, we have discovered that managing the oxygen vacancies in the epitaxial CGO(001) films is feasible using a two-step film growth process. Subsequently, our findings show that manipulating excess oxygen vacancies is a key to the emergence of giant apparent dielectric permittivity (e.g. 106) in the epitaxial films under electrical field control. Overall, the strategy of tuning functional ionic defects in CGO and similar oxides is beneficial for various applications such as electromechanical, sensing, and energy storage applications.

We explore the magnetic phase transition in CrSBr flakes through non-magnetic ion irradiation, revealing a novel method for magnetic control in two-dimensional (2D) materials. We observe the rise and fall of the ferromagnetic phase in antiferromagnetic CrSBr with increasing the irradiation fluence. The irradiated CrSBr shows ferromagnetic critical temperature ranging from 110 to 84 K, well above liquid N2 temperature. Raman spectroscopy reveals phonon softening, suggesting the formation of defects. These findings not only highlight CrSBr's potential in spintronics, but also present ion irradiation as a precise tool for tuning magnetic properties in 2D materials, opening new avenues for the development of spintronic devices based on air-stable van der Waals semiconductors.

The quest for an unambiguous detection of magnetorotational instability (MRI) in experiments is still ongoing despite recent promising results. To conclusively identify MRI in the laboratory, a large cylindrical Taylor-Couette experiment with liquid sodium is under construction within the DRESDYN project. Recently, we have analyzed the nonlinear dynamics and scaling properties of axisymmetric standard MRI with an axial background magnetic field in the context of the DRESDYN-MRI experiment. In this sequel paper, we investigate the linear and nonlinear dynamics of nonaxisymmetric MRI in the same magnetized Taylor-Couette flow of liquid sodium. We show that the achievable highest Lundquist Lu=10 and magnetic Reynolds Rm=40 numbers in this experiment are large enough for the linear instability of nonaxisymmetric modes with azimuthal wave number |m|=1, although the corresponding critical values of these numbers are usually higher than those for the axisymmetric mode. The structure of the ensuing nonlinear saturated state and its scaling properties with respect to Reynolds number Re are analyzed, which are important for the DRESDYN-MRI experiment having very high Re≳106. It is shown that for Re≲4×104, the nonaxisymmetric MRI modes eventually decay, since the modified shear profile of the mean azimuthal velocity due to the nonlinear axisymmetric MRI appears to be stable against nonaxisymmetric instabilities. By contrast, for larger Re≳4×104, a rapid growth and saturation of the nonaxisymmetric modes of nonmagnetic origin occurs, which are radially localized near the inner cylinder wall, forming a turbulent boundary layer. However, for all the parameters considered, the saturation amplitude of these nonaxisymmetric modes is always a few orders smaller than that of the axisymmetric MRI mode. Therefore, the results of our previous axisymmetric study on the scaling properties of nonlinear MRI states also hold when nonaxisymmetric modes are included.

In nuclear waste repositories, citric acid may be present due to microbial activity or due to degradation of organic material in the waste. As citrate is able to complex a multitude of lanthanide and actinide ions as readily water soluble complexes and thus increase their mobility, additional investigations are necessary to understand whether the mobility of the radionuclides is affected in case of a water ingress into the repository. Because of the repository’s concrete infrastructure, high-pH conditions may form due to leaching. For low-pH systems, interaction of U(VI) with citrate has been studied extensively[1], however complexation data at higher pH is scarce. This study aims to understand the interactions of U(VI) and citrate in alkaline media. Interactions with the geotechnical barrier, in the form of bentonite (potential backfill material) are also investigated.

This study utilizes nuclear magnetic resonance (NMR) spectroscopy, UV-Vis spectroscopy, and time-resolved laser-induced fluorescence spectroscopy (TRLFS) to obtain information about the aqueous U(VI) citrate complexes as well as U(VI) retention on Ca-bentonite. NMR spectroscopy allows for gathering of structural information regarding the ligand. Complementary, TRLFS can show structural information about the complex from the metal ion’s perspective. Together with UV-Vis data, these give insight on the complexes’ structures. Complexation experiments have been conducted in the pH range 9.0 - 12.4. TRLFS as well as NMR show three distinct species: presumably two trinuclear species of different U:Cit ratio, and a mononuclear uranyl hydroxo citrate complex species. The trinuclear complexes decrease in concentration with increasing pH, where the monomeric complex becomes dominant. For pH > 11.5 and citrate concentration and/or Cit:U ratio sufficiently low (≤ 10 mM) the monomeric citrate complex begins to be displaced by citrate-free uranyl hydroxo species (likely UO₂(OH)³⁻ and UO₂(OH)₄ ²⁻), along with precipitate formation.

U(VI) is well retained on Ca-bentonite over a wide pH range in the absence of complexants[2]. Retention in the presence of complexing agents is expected to be reduced[3]. Citrate has been found to greatly affect U(VI) mobility if concentration is sufficiently high (≥ 10 mM). U(VI) retention experiments conducted with 50 mM citrate show a decreased retention between pH 9 and 10.5. At pH ≥ 11.5, the U(VI) retention decreases in presence and absence of organic complexants, due to predominant U(VI) hydrolysis[2].

Literature:

[1] Kretzschmar, J. et al. Inorg. Chem. 2021, 60, 7998.
[2] Philipp, T. et al. Sci. Total Environ. 2019, 676, 469.
[3] Philipp, T., U(VI) retention by Ca-bentonite and clay minerals at (hyper)alkaline conditions. Technische Universität Dresden, PhD thesis, 2019.

Low-kV scanning electron microscopy imaging was used to visualize the 2D profiles of internal resistivity distribution in 600 keV He2+ ion-irradiated epitaxial GaAs and Al(0.55)Ga(0.45)As. The influence of the dopant concentration on DIVA (damage-induced voltage alteration) contrast formation has been studied in this paper. The threshold irradiation fluencies (the fluencies below which no damage-related contrast is observed) were defined for each studied material. The results show that the same level of damage in the material caused by ion irradiation becomes visible at lower threshold fluence in the case of lower-doped sample of the same composition. The aluminum content in the composition of materials exposed to ion irradiation and subsequent DIVA contrast formation mechanism was considered as well. The carrier concentration in irradiated layers has been studied by Raman spectroscopy and photoluminescence measurements, which confirmed that the increase of the resistivity of the material caused by ion-irradiation damage generation is resulting from the formation of deep states in the bandgap trapping free carriers.

This work aims to estimate the Curie temperature and critical exponents in the critical regime of III-V ferro- magnetic semiconductor (FS) (Ga,Mn)P film using various methods, including Arrott and Kouvel-Fisher plots, as well as electrical transport measurements. The (Ga,Mn)P film was prepared by implanting Mn ions into an intrinsic (001) GaP wafer, followed by pulsed laser melting (PLM). The magnetic properties of the (Ga,Mn)P layer were systematically investigated. The study investigated the accuracy of four different methods in deter- mining the critical behaviors for the magnetic properties close to TC. The results suggest that the critical ex- ponents are similar to those of the mean-field model, as indicated by the modified Arrot plots and temperature dependent effective critical exponents. However, the accuracy of the temperature-dependent resistance Rₓₓ(T) method and Kouvel-Fisher (K-F) analysis is limited due to the Gaussian distribution of Mn ions in the film.

This study explores the delaying of the formation of helium bubbles and blisters in pure titanium by hydrogen pre-implantation. Titanium, implanted with helium (40 KeV, 5 × 10¹⁷ ions/cm²), exhibited large bubbles that cause exfoliation after heat treatment, whereas hydrogen pre-implantation inhibited bubble growth at room temperature and reduced the exfoliation after heat treatment.
In the samples pre-implanted with hydrogen, we found evidence of helium diffusion delay by: (a) a fourfold reduction in bubble pressure (b) faceted cavities in the samples (c) a smaller increase in titanium lattice pa- rameters (d) a 16-fold reduction in average bubble size and a sixfold reduction in bubble area fraction (e) a more than twofold decrease in exfoliation (f) a tendency toward the formation of larger bubbles as a result of heat treatment. We believe that it is reasonable to assume that the inhibition of helium diffusion between tetrahedral interstitial lattice sites takes place because of the occupation of the intermediate octahedral sites by hydrogen atoms.
Evidence for the opposite effect, that is inhibition of the diffusion of hydrogen in the presence of helium, is found in the retention of hydrogen in the specimens at elevated temperatures. This retention allowed the exis- tence of titanium hydride after heat treatment at 680 °C. The present study sheds light on the intricate interplay between hydrogen and helium in titanium, providing insights into mechanisms that can potentially mitigate helium-induced damage in materials.

The chemistry of promethium, a rare radioactive element, has been clouded in mystery, owing to its scarcity and the
difficulties involved in working with it. The synthesis of a complex of promethium plugs this knowledge gap

As is known, rare-earth metals (REMs) are promising magnetocaloric materials. The magnitude of the magnetocaloric effect (MCE) of REMs significantly depends on their purity. This paper presents results of studies of the magnetic and magnetocaloric properties of sublimed dysprosium, prepared in the course of the present study, with an emphasis on its impurity and structure perfection. The comprehensive analysis of the chemical composition of sublimed dysprosium, which was performed for the first time by atom probe tomography, showed that the metal corresponds to high-purity rare-earth metals (3 N+). The MCE effect was studied using direct measurements of the adiabatic temperature change (ΔT_ad) in pulsed (up to 50 T) and steady (up to 14 T) magnetic fields. The studies of the MCE of polycrystalline sublimed Dy by direct method showed that the high ΔT_ad value for sublimed Dy are comparable with those obtained for single-crystal Dy in magnetic fields up to 5 T. The vacuum sublimation, which is more economical and technologically advanced in contrast to single crystal growing, can be used to create magnetocaloric REM-based materials with high MCE values.