Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

Although Chimeric Antigen Receptor (CAR) T-cells have shown high efficacy in hematologic malignancies, they can cause severe to life-threatening side effects. To address these safety concerns, we have developed adaptor CAR platforms, like the UniCAR system. The redirection of UniCAR T-cells to target cells relies on a Target Module (TM), containing the E5B9 epitope and a tumor-specific binding moiety. Appropriate UniCAR-T activation thus involves two interactions: between the TM and the CAR T-cell, and the TM and the target cell. Here, we investigate if and how alterations of the amino acid sequence of the E5B9 UniCAR epitope impact the interaction between TMs and the UniCAR.We identify the new epitope E5B9L, for which the monoclonal antibody 5B9 has the greatest affinity. We then integrate the E5B9L peptide in previously established TMs directed to Fibroblast Activation Protein (FAP) and assess if such changes in the UniCAR epitope of the TMs affect UniCAR T-cell potency. Binding properties of the newly generated anti-FAP-E5B9L TMs to UniCAR and their ability to redirect UniCAR T-cells were compared side-by-side with the ones of anti-FAP-E5B9 TMs. Despite a substantial variation in the affinity of the different TMs to the UniCAR, no significant differences were observed in the cytotoxic and cytokine-release profiles of the redirected T-cells. Overall, our work indicates that increasing affinity of the UniCAR to the TM does not play a crucial role in such adaptor CAR system, as it does not significantly impact the potency of the UniCAR T-cells.

Pool scrubbing refers to the process of retention of harmful particles or gaseous components by bubbling in liquid media, which is characterized with high injection velocity and complex bubble dynamics. A comparative study of bubble breakup and coalescence models is performed to investigate the bubble size evolution in a pool-scrubbing column. The bubble size distributions along the column height are obtained by using a CFD (Computational Fluid Dynamics) – PBM (population balance model) coupled method, where the flow field is described by a two-fluid model while bubble size change by the discrete PBM. Various combinations of bubble breakup and coalescence models are investigated, and the bubble size distribution and Sauter mean diameter are compared with the literature data. The results show that under the pool-scrubbing conditions, bubble breakup is dominant compared to coalescence and bubble size decreases continuously, especially in the injection zone. The breakup rate predicted by three breakup models available in the official release of OpenFOAM foundation is found to differ by several orders of magnitudes, and their daughter size distributions are completely different as well. Some model combinations are able to predict the bubble size more satisfactorily, but there are still biases. For example, the fraction of bubbles is either overestimated or underestimated in certain size ranges compared to the experimental values. Proper description of the breakup rate and daughter bubble size distribution needs further efforts. Additionally, the mechanism governing the breakup is investigated by implementing the breakup model of Liao, which accounts for the effects of turbulence fluctuation, velocity shear in the bulk and eddies as well as interfacial friction. It revealed that both turbulence and interfacial friction contribute to bubble breakup in the pool scrubbing column, and the calibration of each mechanism under different conditions is necessary for future study. Moreover, the assumption of binary or multiple breakup has an obvious effect on the simulation results.

The influence of a fuzzy surface on the physical sputtering of Mo in He plasmas has been studied with hyperspectral imaging (HSI) measurements and simulations that couple the TRI3DYN code with an impurity transport code. The 2D profiles of the Mo I line emission intensity from HSI images reveal that the sputtering yield, Y, is reduced to ∼40 % of the smooth-surface value due to the presence of a fuzz layer, while the angular distribution of the sputtered Mo atoms might not change significantly. The simulations reproduce the Y reduction successfully, but indicate that fuzz causes an increase in the small-angle distribution of sputtered atoms. However, the increase is too small to produce an observable change in the Mo I emission profiles. A simple analytical model that assumes a single collision mean free path for a fuzz layer and considers only the primary sputtering events qualitatively reproduces the Y reduction and the small-angle distribution enhancement, explaining the geometrical effect of fuzz on physical sputtering.

This paper presents the cycling of a novel low-cost Na-Zn liquid metal battery. Its 600 °C operating temperature presents multiple challenges that must be overcome to achieve commercial viability, both from a structural and electrochemical perspective. To enable long-term cycling of the Na-Zn battery in a realistic environment, we have developed a reusable, hermetically sealed, high temperature and sufficiently corrosion resistant cell concept. The design as well as various approaches for assembling and filling the cell are presented. The factors considered when selecting specific components are documented and explained. The active volume of the cell design can be up to 40 ml, corresponding to a nominal capacity of 1 A h, while the entire cell body weighs around 800 g and costs approximately €200 ($215). The performance of the cell is demonstrated in terms of longevity (1000 h) and high discharge current density (100 mA cm-2). The manuscript not only presents the first long-term cycling performance of the novel Na-Zn chemistry achieving Coulombic efficiency of up to 80%, but also demonstrates the design's versatility with in situ dynamic neutron radiography of the cell.

The 19F(n,α)16N cross section is of great interest for the development of the next generation IV reactors that could potentially use molten fluoride salts. Significant differences (up to a factor of 3) have been observed for this nucleus regarding the (n,α) channel. In view of improving our knowledge on this (n,α) reactions, the GrACE group (Groupe Aval du Cycle Electronucleaire) of the LPC Caen has developed a new detector named SCALP (Scintillating ionization Chamber for ALPha particle detection in neutron induced reactions). This paper deals with the first experiment carried out with this brand new detector at the new NFS facility (GANIL, Caen, France). After discussing the needs for new measurments of the 19F(n,α)16N reaction, the operating procedure of the SCALP detector will be presented, as well as the experiments that have been conducted using it. Furthermore, insights into the data acquired during our experiment, as well as the ongoing data processing and associated multi-channel analysis, will be provided.

The talk will address data publishing and the FAIR data principles by examining the central role of data policies and infrastructure services. On the path to making data findable, accessible, interoperable and reusable (FAIR), the talk will provide insights into the fundamental strategies for creating effective data policies and implementing infrastructure services that support these principles. The HZDR data publication repository RODARE will be presented as well as the underlying software Invenio, which was developed by CERN. Future developments in the context of Rodare, Zenodo and Invenio will be presented. Invenio RDM (Research Data Management) and the content of the joint project InvenioRDM will be presented as well as the first steps towards an InvenioRDM demo instance. Finally, further points such as the SciCat metadata catalogue will be discussed.

Thermochromic vanadium dioxide (VO2) undergoes a metal-to-semiconductor (MST) transition, a property that can be exploited for energy reduction in buildings in smart windows. We present thermochromic VO2-based films prepared in a roll-to-roll process on ultra-thin glass (0.1 mm) with High Power Impulse Magnetron Sputtering (HiPIMS) without any post annealing. We characterized the film structure with X-ray diffraction, the stoichiometry by Rutherford Backscattering Spectrometry, and the optical properties with spectrophotometry. The selected films (over 2.6 m x 0.3 m), sputtered from a V-metallic tube target doped with 1.2 at.% of W (V-W target), show a transition temperature of 28 °C and 34 °C, a luminous transmittance over 50% and a modulation of the solar energy transmittance of about 7 and 10%. We monitor the deposition control parameters in the roll-to-roll process with optical emission spectroscopy, and show that both the process parameters and target history impact the thermochromic properties. Finally, we extract the charge carrier concentration and mobility by modelling the transmittance and reflectance spectra, which indicates that the VO2-coating has a slight sub-stoichiometric character.

Laser-driven ion accelerators can deliver high-energy, high-peak current beams and are thus attracting attention as a compact alternative to conventional accelerators. However, achieving sufficiently high energy levels suitable for applications such as radiation therapy remains a challenge for laser-driven ion accelerators. Here we generate proton beams with a spectrally separated high-energy component of up to 150 MeV by irradiating solid-density plastic foil targets with ultrashort laser pulses from a repetitive petawatt laser. The preceding laser light heats the target, leading to the onset of relativistically induced transparency upon main pulse arrival. The laser peak then penetrates the initially opaque target and triggers proton acceleration through a cascade of different mechanisms, as revealed by three-dimensional particle-in-cell simulations. The transparency of the target can be used to identify the high-performance domain, making it a suitable feedback parameter for automated laser and target optimization to enhance stability of plasma accelerators in the future.

The excellent magnetic entropy change (ΔS_T ) in the temperature range of 20 ∼ 77 K due to the first-order phase transition makes Pr₂In an intriguing candidate for magnetocaloric hydrogen liquefaction. As an equally important magnetocaloric parameter, the adiabatic temperature change (ΔT_ad) of Pr₂In associated with the first-order phase transition has not yet been reported. In this work, the ΔT_ad of Pr₂In is obtained from heat capacity measurements: 2 K in fields of 2 T and 4.3 K in fields of 5 T. While demonstrating a ΔT_ad that is not as impressive as its remarkable ΔS_T, Pr₂In exhibits a low Debye temperature (T_D) of around 110 K. Based on these two observations, an approach that combines the mean-field and Debye models is developed to study the correlation between ΔT_ad, one of the most important magnetocaloric parameters, and T_D, one important property of a material. The role of T_D in achieving large ΔT_ad is revealed: materials with higher T_D tend to exhibit larger ΔT_ad , particularly in the cryogenic temperature range. This discovery explains the absence of an outstanding ΔT_ad in Pr₂In and can serve as a tool for designing or searching for materials with both a large ΔS_T and a ΔT_ad.

Künstliche Intelligenz ist längst nicht mehr nur ein Zukunftsthema, sondern prägt unseren Alltag in vielfältiger Weise. Sie erstellt ganze Kochmagazine, formt den Musikgeschmack und hilft beim Schreiben von Kurznachrichten: Die Künstliche Intelligenz (KI/AI) ist in unserem Alltag angekommen.

In unserem Vortrag entführen wir Sie in die Welt der Künstlichen Intelligenz: Von den Ursprüngen und Schlüsselmomenten ihrer Entwicklung, über alltägliche Anwendungen bis hin zu spezialisierten Einsatzgebieten wie in der Medizin. Wir beleuchten, wie KI unseren Alltag bereichert und gleichzeitig Herausforderungen aufwirft, und enden mit einem Ausblick auf die zukünftige Rolle der KI in Gesellschaft und Technologie. Ein kompakter, aber tiefgehender Einblick in das faszinierende Feld der KI erwartet Sie.

A 3D tracking of individual bubbles in bubble swarms is essential for revealing and understanding bubble interactions and clustering
mechanisms in bubbly fl ows. In this work, we address this issue and present a new method for tracking deformable bubbles in 3D
based on deep learning models. We also present a new dataset of artifi cial bubbly fl ow sequences to test the tracker, which could
also be used to train future detection or tracking models. Although the developed tracker had di ffi culties in cases with a large
number of bubbles, it showed an overall good performance on the complete dataset and demonstrates the potential of deep learning
models for this task. We hope that this work fosters further developments as well as applications of 3D bubble tracking that at the
end lead to a deeper understanding of how deformable bubbles interact.

Controlling the properties of mid- and far-infrared radiation can provide a means to transiently alter the properties of materials for novel applications. However, a limited number of optical elements are available to control its polarization state. Here we show that a 15-µm thick liquid crystal cell containing 8CB (4-octyl-4′-cyanobiphenyl) in the ordered, smectic A phase can be used as a phase retarder or wave plate. This was tested using the bright, short-pulsed (∼1 ps) radiation centered at 16.5 µm (18.15 THz) that is emitted by a free electron laser at high repetition rate (13 MHz). These results demonstrate a possible tool for the exploration of the mid- and far-infrared range and could be used to develop novel metamaterials or extend multidimensional spectroscopy to this portion of the electromagnetic spectrum.

Die Radiumisotope Ra-223/-224 mit ihrem diagnostischen Gammastrahler Ba-131 (SPECT) sind ideale Kandidaten für die zielgerichtete Alphatherapie. Um Ra2+ in Radiokonjugaten zu nutzen, muss dieses jedoch stabil gebunden werden. Der Chelator Macropa (mcp) bildet nach bisherigen Erkenntnissen die stabilsten Komplexe, jedoch sind diese für In-vivo-Anwendungen nicht stabil genug. Daher wurden neuartige makrozyklische Chelatoren auf Basis von macropa entwickelt und zusätzlich eine Anwendung für La, Ac und Pb in Betracht gezogen.

Macropa-PSMA-Konjugate, die zur zielgerichteten Alphatherapie mit Ac-225 dienen, werden mit einem Albuminbinder verknüpft. Neben der Verbesserung des pharmakologischen Verhaltens in vivo bietet die albuminbindende Einheit die Grundlage eines theranostischen Ansatzes. Neben der Komplexierung des Alphaemitters Ac-225 wird zusätzlich die Einführung des SPECT-Nuklids I-123 im gleichen Molekül ermöglicht. Vorteilhaft sind die milden Bedingungen der Radioiodierung sowie eine Halbwertszeit (t1/2 = 13,2 h), welche die Bildgebung länger zirkulierender Substanzen ermöglicht.

In the exploration of universe and matter, dealing with inverse problems is often a central challenge. In many experimental investigations, which are carried out in particular at large-scale research facilities such as FRM II, DESY or European XFEL, the essential phase information in the experimental data is lost due to the measurement principle (phase problem). Therefore, methods based on direct inversion are not applicable, so that the solution of the underlying non-convex optimization problem is usually very time-consuming and expensive to implement.

Here we present our project “Versatile Inverse Problem fRamework” (VIPR), recently funded by the Federal Ministry of Education and Research (Grant 05D23CJ1). The stated goal of our project is to develop a flexible software framework for data-driven solutions to inverse problems. First we plan to focus on using invertible neural networks. Other architectures can be also considered at later stages of the project. The main application areas envisioned include grazing incidence small- and wide-angle scattering with both neutrons and x-rays, neutron/x-ray reflectivity, and ptychography. Development will also take into account requirements from spectroscopy and particle physics.

Metal-organic frameworks (MOFs) stand as pivotal porous materials with exceptional surface areas, adaptability, and versatility. Positron Annihilation Lifetime Spectroscopy (PALS) is an indispensable tool for characterizing MOF porosity, especially micro- and mesopores in both open and closed states. Notably, PALS offers porosity insights independently of probe molecules, vital for detailed characterization without structural transformations. This study explores how metal ion states in MOFs affect PALS results. We find significant differences in measured porosity due to paramagnetic or oxidized metal ions compared to simulated values. By analyzing CPO-27(M) (M=Mg, Co, Ni), with identical pore dimensions, we observe distinct PALS data alterations based on metal ions. Paramagnetic Co and Ni ions hinder and quench positroni-um (Ps) formation, resulting in smaller measured pore volumes and sizes. Mg only quenches Ps, leading to underestimated pore sizes without volume distortion. This underscores metal ions' pivotal role in PALS outcomes, urging caution in interpreting MOF porosity.

We investigate the effect of Ga substitution on the magnetic properties of nanometer-thin Ga:YIG (Y_3Fe_5-xGa_xO_12) films grown by liquid phase epitaxy (LPE) [1,2]. The Ga content was varied between 1.1–1.3 f.u. and film thicknesses were 30 to 230 nm. The substitution of Fe sites by Ga ions reduces the remanent magnetization. Together with the tensile strain it causes a stronger out-of-plane uniaxial anisotropy (PMA) making thin Ga:YIG films perpendicularly magnetized. We also demonstrate that, independent of the thickness and of the substrate orientation, i.e. GGG(111) vs. (001), the PMA gradually increases with the Ga-content, resulting in a 14 times larger perpendicular anisotropy for the highest Ga content used in this study compared to pure YIG. This allows for an easy tuning of the PMA by variation of the Ga concentration. One feature of YIG almost remains: the Gilbertdamping increases only slightly with the amount of Ga. The inhomogeneous broadening shows a stronger dependence.

Magnetization Dynamics in Nanostructures probed by Ferromagnetic Resonance

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.

Double-differential cross section (DDX) data on the neutron-induced emission of light charged particles are required for assessing the risk of secondary tumors in particle radiation therapy. There are only very few DDX data available for discrete neutron energies close to and above 100 MeV for carbon. A measurement of DDX on carbon is planned at continuous neutron energies from 20 MeV to 200 MeV with particle detector telescopes at n_TOF (CERN). Several detector development criteria and challenges are reported such as coincidence timing and electromagnetic oscillations for high neutron energy events with particle separation.

We propose a self-consistent explanation of Rieger-type periodicities, the Schwabe cycle, and the Suess-de Vries cycle of the solar dynamo in terms of resonances of various wave phenomena with gravitational forces exerted by the orbiting planets. Starting on the high-frequency side, we show that the two-planet spring tides of Venus, Earth, and Jupiter are able to excite magneto-Rossby waves, which can be linked with typical Rieger-type periods. We argue then that the 11.07-year beat period of those magneto-Rossby waves synchronizes an underlying conventional alpha-Omega dynamo by periodically changing either the field storage capacity in the tachocline or some portion of the alpha-effect therein. We also strengthen the argument that the Suess-de Vries cycle appears as an 193-year beat period between the 22.14-year Hale cycle and a spin-orbit coupling effect related with the 19.86-year rosette-like motion of the Sun around the barycenter.

This work presents the design and application of control strategies for a system with large dead-time composed of a feeder and conveyor belts in a mining industry. Initially, a comparative analysis of the PID and Smith's predictor control strategies is carried out considering characteristics commonly found in the mining industry, such as disturbance in the feed flow, noisy measurements in the process output, and modeling errors. The aim is to select the best control strategy for the feeder-conveyor system considering aspects of robustness and performance. As a result of introducing the Smith predictor structure in the industrial plant, there is an increase in the processed ore mass of $355.51$ tons in the evaluated period.

Researchers rely on a variety of systems and tools when it comes to administering their research data. Processes involving research data management include proposal submission, data management planning, simulation campaigns, documentation during the experiment, and the creation and submission of journal and data publications. HELIPORT is a data management solution that aims at making all steps of the research experiment’s life cycle discoverable, accessible, interoperable and reusable according to the FAIR principles. This is done by linking to and interfacing with established tools and solutions, and exchanging metadata between systems involved in a project. The metadata are presented to the researchers through a web interface, but they are also accessible to computational agents via API and machine-readable landing pages. In this presentation, we will introduce the metadata project HELIPORT and what provided the impulse for the project, discuss the documentation of a real experiment in HELIPORT, and outline current developments and challenges.

The upcoming generation of repetition-rate petawatt class lasers drives the development of laser-plasma proton accelerators and enables new applications e.g. in cancer radiotherapy
research. To harness the full potential of these laser systems and their applications, it is crucial to characterize and control the density profile of the target at the arrival of the ultra-intense laser peak. Cryogenic solid-density hydrogen jets were successfully demonstrated as a promising target platform to investigate various aspects of the high intensity interaction. In combination with optical and X-ray probing techniques, the unique properties of these jets as self-replenishing, debris free, low-density, pure hydrogen targets provide an ideal test bed to study processes like ionization and pre-expansion that occur during irradiation of the leading edge of the laser pulse.
In this contribution, we present the results of laser-target interaction studies with intensities ranging from the relativistic regime down to the intensities of dielectric breakdown of hydrogen. They were conducted using the cryogenic hydrogen jet platform together with the high-resolution optical probing capabilities at the Draco laser facility at Helmholtz-Zentrum Dresden-Rossendorf and the X-ray free electron laser at the HiBEF facility at European XFEL. Changing the drive laser pulse parameters enabled extensive studies, e.g., of the transition from an initial solid state to a plasma state, i.e., the onset of laser-induced breakdown of the solid defining the starting point of the subsequent pre-expansion. As a further example, insights into pre-plasma formation are obtained by investigating the intensity-dependent evolution of the target density profile. These results, together with technical advancements of the target, will be valuable for optimizing laser-driven proton acceleration at high-intensity laser facilities.

In this contribution, we present the results of laser-target interaction studies with intensities ranging from the relativistic regime down to the intensities of dielectric breakdown of hydrogen. They were conducted using the cryogenic hydrogen jet platforms together with the high-resolution optical probing capabilities at the Draco laser facility at Helmholtz-Zentrum Dresden-Rossendorf and the HiBEF facility at European XFEL. Changing the laser parameters enables to utilize specific plasma processes for controlled plasma density tailoring. These results, together with technical advancements of the target, pave the way towards a stable platform for near-critical density targets that will enable stable, repetition-rated proton sources for a multitude of applications at superb energies.

After the interaction of ultra-short high intensity laser pulses with thin solid targets, strong electric fields within the resulting plasma can accelerate ions to energies of tens of MeV. The performance of such laser driven ion sources critically depends on the initial conditions of the target plasma at the arrival time of the driving laser pulse. Pre-pulses and pedestals in the intrinsic temporal laser contrast can cause dielectric breakdown of the target long before the arrival of the main laser pulse, causing the target to ionize and pre-expand uncontrolledly.

Here, we present a study of the laser-induced breakdown (LIB) threshold intensity of 300nm thin formvar foils as well as cryogenic solid hydrogen jets, which are both used as targets for ion accleration at the Draco laser facility at Helmholtz-Zentrum Dresden-Rossendorf. By stretching the pump laser pulse, the dependence of LIB threshold intensity on laser pulse duration is investigated. This helps to understand and model the pre-plasma formation during the rising flank of a high power laser pulse impinging on a thin dielectric target.

Laser-driven ion sources are a rapidly developing technology producing high energy, high peak current beams. Their suitability for applications, such as compact medical accelerators, motivates development of robust acceleration schemes using widely available repetitive ultraintense femtosecond lasers. These applications not only require high beam energy, but also place demanding requirements on the source stability and controllability. This can be seriously affected by the laser temporal contrast, precluding the replication of ion acceleration performance on independent laser systems with otherwise similar parameters. Here, we present the experimental generation of >60 MeV protons and >30 MeV u^{−1} carbon ions from sub-micrometre thickness Formvar foils irradiated with laser intensities >10^{21} W/cm^{2}. Ions are accelerated by an extreme localised space charge field ≳30 TVm^{−1}, over a million times higher than used in conventional accelerators. The field is formed by a rapid expulsion of electrons from the target bulk due to relativistically induced transparency, in which relativistic corrections to the refractive index enables laser transmission through normally opaque plasma. We replicate the mechanism on two different laser facilities and show that the optimum target thickness decreases with improved laser contrast due to reduced pre-expansion. Our demonstration that energetic ions can be accelerated by this mechanism at different contrast levels relaxes laser requirements and indicates interaction parameters for realising application-specific beam delivery.

Target densities near the critical plasma density are of great interest for the laser-ion acceleration community, as new and interesting acceleration mechanisms can occur at these densities due to the effect of relativistically induced transparency.
Designing and builing near-critical densitiy targets with closely defined parameters has thus been the goal of much recent and ongoing target development.
Here, we present our approach for a density tailored near-critical target, that utilizes controlled preexpansion of a cryogenic hydrogen jet target used at the Draco laser facility at Helmholtz-Zentrum Dresden-Rossendorf (HZDR).
The cylindrical solid hydrogen jet target is irradiated with pump laser pulses in the range of 10¹² to10¹⁸ W/cm². The expansion of the emerging plasma cloud is studied over several tens of picoseconds by means of high resolution two-color off-harmonic optical probing.
At high pump laser intensities, a simple toy model of the radial density profile of the expanding jet target is applied to estimate the evolution of the plasma density during the expansion process.
We show, how the expansion process can be directly influenced by controlling intensity and temporal shape of the pump laser pulses.

Exploiting the strong electromagnetic fields that can be supported by a plasma, high-power laser driven compact plasma accelerators enable generation of short, high-intensity pulses of high energy ions with special beam properties. These accelerators promise to expand the portfolio of conventional machines in many application areas. The maturation of laser driven ion accelerators from physics experiments to turn-key sources for these applications will rely on breakthroughs in both, generated beam parameters (kinetic energy, flux), as well as increased scrutiny on reproducibility, robustness and scalability to high repetition rate.
Recent developments at the high-power laser facility DRACO-PW enabled the production of polychromatic proton beams with unprecedented stability [1]. This allowed the first in vivo radiobiological study to be conducted using a laser-driven proton source [2]. Yet, the ability to achieve energies beyond the 100 MeV frontier is essential for many applications and a matter of ongoing research, mainly addressed by exploring advanced acceleration schemes like the relativistically induced transparency regime.
In this talk we report on experimental proton acceleration studies at the onset of relativistic transparency using linearly polarized laser pulses with peak intensities of 6x21 W/cm2 focused on thin, pre-expanded plastic foils. Combined hydrodynamic and 3D particle-in-cell simulations helped to identify the most promising target parameter range matched to the carefully measured prevailing laser contrast conditions. In a nutshell, the ultra-intense femtosecond pulse interaction induces large accelerating gradients and energy gain dominantly arising from significant space charge fields due to electron expulsion from the relativistic transparent target core followed by weaker post-acceleration in diffuse sheath fields at later times. A complex suite of particle and optical diagnostics allowed characterization of spatial and spectral proton beam parameters and the stability of the regime of best acceleration performance, yielding cut-off energies larger than 100 MeV in the best shots.

References
[1] Ziegler, T. et al. Proton beam quality enhancement by spectral phase control of a PW-class laser system. Sci Rep 11, 7338 (2021)
[2] Kroll, F. et al. Tumour irradiation in mice with a laser-accelerated proton beam. Nat. Phys. 18, 316–322 (2022)

Laser-driven ion accelerators can deliver high-energy, high peak current beams and are thus attracting attention as a compact alternative to conventional accelerators. However, achieving sufficiently high energy levels suitable for applications such as radiation therapy remains a challenge for laser-driven ion accelerators. Here, we generate proton beams with a spectrally separated high-energy component of up to 150MeV by irradiating solid-density plastic foil targets with ultrashort laser pulses from a repetitive petawatt laser. The preceding laser light heats the target, leading to the onset of relativistically-induced transparency upon main pulse arrival. The laser peak then penetrates the initially opaque target and triggers proton acceleration through a cascade of different mechanisms, as revealed by three-dimensional particle-in-cell simulations. The transparency of the target can be used to identify the high-performance domain, making it a suitable feedback parameter for automated laser and target optimisation to enhance stability of plasma accelerators in the future.

We present an inductive measurement technique for the identification of gas bubbles in liquid metals e.g., liquid sodium as is used as coolant in fast fission reactors. Gas bubbles in the coolant are an indication of damage to the tubing of the steam generator unit and can lead to severe accidents [Cavaro M., Payan C. and J.P. Jeannot. 3rd International Conference on Advancements in Nuclear Instrumentation, Measurement Methods and their Applications (ANIMMA), Marseille, France, 2013.].
We propose a contactless inductive bubble detection (CIBD) method. In a laboratory table-top experimental set-up we utilize the method to detect rising Argon bubbles in the liquid metal alloy Gallium-Indium-Tin (GaInSn) that is used as a non-dangerous model fluid. CIBD consists of an excitation coil generating an alternating magnetic field that induces eddy currents in the fluid. Non-conducting gas bubbles in the conducting fluid act as obstacles to these eddy currents and lead to slight changes of the current distribution, that can be detected outside of the fluid. A combination of two pickup coils positioned on top of each other which are wound in opposite direction and connected in series gives a so-called planar gradiometer that is only sensitive to asymmetric magnetic field distributions. Gundrum et al. [Sensors 16, 63. 2016.] used one planar gradiometer positioned opposite to the excitation coil to detect the rising velocity of Argon bubbles in GaInSn as well as liquid Sodium. We extend this approach by the use of several planar gradiometers at different sides of the vessel and with different orientations to determine the size and position of the bubbles as was not possible with only one detection coil. First experimental results will be presented.
The laboratory experiments are accompanied by COMSOL simulations for different bubble radii, positions and excitation frequencies of the excitation coil that reflect in the penetration depth of the magnetic field.
The CIBD method offers a high degree of practicality and flexibility e.g., additional detection coils could be mounted and the use of more than one excitation coil would extend the system towards a tomographic sensor.

While 2D materials are traditionally derived from bulk layered crystals
bonded by weak van der Waals (vdW) forces, the recent surprising
experimental realization of non-vdW 2D compounds obtained from
non-layered transition metal oxides [1] foreshadows a new direction in
2D systems research.
As outlined by our recent data-driven investigations [2, 3], these
materials exhibit unique 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. At the same time, chemical tuning by surface passivation
provides a valuable handle to further control the magnetic properties
of these novel 2D compounds [4] thus rendering them an attractive
platform for fundamental and applied nanoscience.
[1] A. Puthirath Balan et al., Nat. Nanotechnol. 13, 602 (2018).
[2] R. Friedrich et al., Nano Lett. 22, 989 (2022).
[3] T. Barnowsky et al., Adv. Electron. Mater. 9, 2201112 (2023).
[4] T. Barnowsky et al., submitted, arXiv:2310.07329 (2023).

High entropy materials have recently attracted significant interest due to their appealing mechanical, catalytic, and electronic properties.
High-entropy ceramics consist of an ordered anion sublattice of carbon, nitrogen or oxygen and a disordered cation sublattice maximizing configurational entropy by randomly occupying it by five or more cation species (transition metal elements).
The reliable computational modelling of such systems can be realized by the partial occupation algorithm [1] implemented within the AFLOW software for materials design [2,3] by expanding the disordered system into a large set of ordered structures. These cells can then be treated by high-throughput ab initio calculations. For the actual realization of high-entropy materials, predictive synthesizability descriptors such as the entropy-forming ability (EFA) [4] are needed. We present here results on several high-entropy ceramic candidates, apply different synthesizability descriptors, and study their electronic and mechanical properties.
[1] K. Yang et al., Chem. Mater. 28, 6484 (2016).
[2] C. Oses et al., Comput. Mater. Sci. 217, 111889 (2023).
[3] M. Esters et al., Comput. Mater. Sci. 216, 111808 (2023).
[4] P. Sarker et al., Nat. Commun. 9, 4980 (2018).

Non-metallic inclusions in metallic materials are a key challenge in metallurgical processing such as steelmaking. Aiming to control the population of inclusions and to remove them from the metal in its molten state, gas bubbles are commonly used for melt stirring, homogenisation and purification during ladle treatment. However, the effects of bubble–inclusion interactions in molten metals are not yet well researched, as experimental investigations at high processing temperatures are challenging. To circumvent these harsh conditions, model experiments are performed at room temperature, employing low-melting alloys based on gallium. In such laboratory-scale experiments, the interactions between gas and solid phases in the liquid metal are observable by means of transmission imaging with X-rays or neutron radiation.

Starting from the essentials of the measurement principle, this contribution presents two exam-ples of dynamic X-ray and neutron radiography studies in liquid metals, thus showcasing the unique capabilities as well as limitations of imaging measurements at high spatial and temporal resolution. X-ray radiography is able to image both, gas bubbles and solid particles in the liquid metal, at high contrast-to-noise ratio, but only if these particles are rather coarse and heavy [1]. Using neutron radiography, the focus is on a configuration motivated by a single bubble: the particle-laden liquid metal flow around a cylindrical obstacle, measured at 100 Hz imaging frame rate [2]. Combining particle image velocimetry and particle tracking algorithms, we detected particle trajectories in the cylinder wake flow [3], derived particle residence times and velocity statistics [4]. Such radiography studies provide valuable insights into multi-phase liquid metal flows, and the experimental findings may improve the understanding of the inclusion behaviour in bubble-stirred metallurgical reactors.

References
[1] Lappan T., Sarma M., Heitkam S. et al. Materials Processing Fundamentals 2021, 13-29, 2021.
[2] Lappan T., Sarma M., Heitkam S. et al. Magnetohydrodynamics, 56(2-3), 167-176, 2020.
[3] Birjukovs M., Zvejnieks P., Lappan T. et al. Experiments in Fluids, 63, 99, 2022.
[4] Birjukovs M. et al. Experiments in Fluids, 2024, accepted for publication.

The increasing energy demand in information technologies requires novel low-power procedures to store and process data. Magnetic materials, central to these technologies, are usually controlled through magnetic fields or spin-polarized currents that are prone to Joule heating effect. Magneto-ionics is a unique energy-efficient strategy to control magnetism that can induce large non-volatile modulation of magnetization, coercivity and other properties through voltage-driven ionic motion. Recent studies have shown promising magneto-ionic effects using nitrogen ions. However, either liquid electrolytes or prior annealing procedures have been necessary to induce the desired N3- ion motion. In this work, magneto-ionic effects are voltage-triggered in solid-state at room temperature in CoxMn1-xN films, without the need of thermal annealing. Upon gating, a rearrangement of nitrogen ions in the layers is observed, leading to changes in the co-existing ferromagnetic and antiferromagnetic phases, which result in substantial increase of magnetization at room temperature and modulation of the exchange bias effect at low temperatures. A detailed correlation between the structural and magnetic evolution of the system upon voltage application is provided. The obtained results offer promising new avenues for the utilization of nitride compounds in energy-efficient spintronic and other memory devices.

Data Science is playing an ever increasing role in physics. While some departments have offered courses, many of the examples are in the context of social science and other disciplines. In this tutorial, we will introduce data science in the physics context. We will start by introducing Jupyter notebooks and how to explore and visualize data. We will then introduce unsupervised learning techniques including clustering, random forests, etc. We will conclude with an introduction to neural networks and object tracking.
Graduate students, post-docs, and other scientists interested in learning how to apply data science to their research should attend this tutorial. The lectures will provide an introduction to data science and its applications in physics. We assume that participants will have some experience with Python, Numpy, and Matplotlib at the level of a software carpentry course and we will provide a link to learning materials before the tutorial.
Topics covered:
Data visualization and exploratory data analysis
Unsupervised learning
Convolutional neural networks

High energy resolution fluorescence detected X-ray absorption spectroscopy is a powerful method for probing the electronic structure of functional materials. The X-ray penetration depth and photon-in/photon-out nature of the method allow operando experiments to be performed, in particular in electrochemical cells. Here, operando high-resolution X-ray absorption measurements of a BiVO4 photoanode are reported, simultaneously probing the local electronic states of both cations. Small but significant variations of the spectral lineshapes induced by the applied potential were observed and an explanation in terms of the occupation of electronic states at or near the band edges is proposed.

Non-linear systems accommodating multiple solitons with complex interactions 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. The challenge here is to realize small scale confined magnetic systems hosting multiple interacting solitons, which cannot be non-reversibly erased upon manipulation using external fields. We combine 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. This method allows to design 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 determines 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 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.

O. Volkov et al., Nature Communications 15, 2193 (2024).

Composites consisting of magnetic fillers in polymers and elastomers enable new types of applications in soft robotics, reconfigurable actuation and sensorics. In particular, soft-bodied robots emerge as the closest synthetic system analogous to living organisms mimicking their mechanical behavior and going beyond in performance. We will introduce lightweight, durable, untethered and ultrafast soft-bodied robots that can walk, swim, levitate, transport cargo, and perform collaborative tasks being driven using magnetic far fields [1,2] and near fields [3]. Reconfigurable magnetic origami actuators [2] can be equipped with ultrathin magnetosensitive e-skins [4], which help to assess the magnetic state of the actuator (magnetized vs. non-magnetized), decide on its actuation pattern and control sequentiality and quality of the folding process.
Magnetic composites can be readily used to realise not only actuators but also magnetic field sensors. We demonstrate that printed magnetoelectronics can be stretchable, skin-conformal, capable of detection in low magnetic fields and withstand extreme mechanical deformations [5,6]. We feature the potential of our skin-conformal sensors in augmented reality settings [7,8], where a sensor-functionalized finger conducts remote and touchless control of virtual objects manageable for scrolling electronic documents and zooming maps under tiny permanent magnet [5].
Furthermore, we put forth technology to realise magnetic field sensors, which can be printed and self-heal upon mechanical damage [9]. This opens exciting perspectives for magnetoelectronics in smart wearables, interactive printed electronics. Furthermore, this research motivates further explorations towards the realisation of eco-sustainable magnetoelectronics. For the latter, we will discuss biocompatible and biodegradable magneto sensitive devices, which can help to minimise electronic waste and bring magnetoelectronics to new application fields in medical implants and health monitoring.

[1] X. Wang et al., Untethered and ultrafast soft-bodied robots. Communications Materials 1, 67 (2020).
[2] M. Ha et al., Reconfigurable magnetic origami actuators with on-board sensing for guided assembly. Adv. Mater. 33, 2008751 (2021).
[3] M. Richter et al., Locally addressable energy efficient actuation of magnetic soft actuator array systems. Advanced Science 2302077 (2023).
[4] G. S. Canon Bermudez et al., Magnetosensitive e-skins for interactive devices. Adv. Funct. Mater. 31, 2007788 (2021).
[5] M. Ha et al., Printable and stretchable giant magnetoresistive sensors for highly compliant and skin-conformal electronics. Adv. Mater. 33, 2005521 (2021).
[6] E. S. Oliveros Mata et al., Dispenser printed bismuth-based magnetic field sensors with non-saturating large magnetoresistance for touchless interactive surfaces. Adv. Mater. Technol. 7, 2200227 (2022).
[7] J. Ge et al., A bimodal soft electronic skin for tactile and touchless interaction in real time. Nature Communications 10, 4405 (2019).
[8] G. S. Canon Bermudez et al., Electronic-skin compasses for geomagnetic field driven artificial magnetoception and interactive electronics. Nature Electronics 1, 589 (2018).
[9] P. Makushko et al., Flexible magnetoreceptor with tunable intrinsic logic for on-skin touchless human-machine interfaces. Adv. Funct. Mater. 31, 2101089 (2021).
[9] R. Xu et al., Self-healable printed magnetic field sensors using alternating magnetic fields. Nature Communications 13, 6587 (2022).

In this presentation, I will provide an overview of our recent activities on the realization of mechanically flexible, printed and eco-sustainable magnetic field sensors for different applications including smart skins and smart wearables.

In the past years, there is an active research of materials displaying the non-linear Hall effect with time-reversal symmetry [1-5]. From a fundamental point of view, this quantum transport effect provides a direct way to detect in nonmagnetic materials the Berry curvature – a quantity in which the geometry of the electronic wavefunctions is encoded. The nonlinear Hall effect is also at the basis of terahertz optoelectronic applications of interest for instance for sixth generation (6G) communication networks.

An appropriate material platform for such applications should satisfy a number of criteria: i) the nonlinear Hall effect should survive up to room temperature; ii) the effect should be tunable; iii) the material fabrication should be technologically relevant (simple chemical composition of the material and low-cost microstructure); iv) ideally the material should not contain toxic heavy rare-earth elements. So far, candidate materials address only partially these requirements.

Here, we discover the first material addressing all the requirements at the same time: polycrystalline bismuth thin films [6]. We demonstrate that in this elemental green (semi)metal, the room-temperature nonlinear Hall effect is generated by surface states that are characterized by a Berry curvature triple: a quantity governing a skew scattering effect that generates non-linear transverse currents. Furthermore, we also show that the strength of nonlinear Hall effect can be controlled on demand using an extrinsic classical shape effect: the geometric nonlinear Hall effect. We demonstrate this by fabricating arc-shaped bismuth Hall bars. This endows the nonlinear Hall effect of Bismuth with the tunability encountered only in low-dimensional materials at low temperatures.

To show the potential of polycrystalline Bi thin films for optoelectronic applications in the terahertz (THz) spectral domain, we have performed high harmonic generation experiments. Polycrystalline Bi thin films reveal a high efficiency of THz third-harmonic generation (THG) that reaches levels >1% at room temperature. Moreover, our material possesses a non-saturating trend of the efficiency of the THz THG. This enables the use of Bi thin films for high- and wide- THz bandwidth electronics which works at high peak power and long pulses.

[1] Z. Z. Du et al., Nonlinear Hall effects. Nature Reviews Physics 3, 744 (2021).
[2] I. Sodemann et al., Quantum Nonlinear Hall Effect Induced by Berry Curvature Dipole in Time-Reversal Invariant Materials. Phys. Rev. Lett. 115, 216806 (2015).
[3] Q. Ma et al., Observation of the nonlinear Hall effect under time-reversal-symmetric conditions. Nature 565, 337 (2019).
[4] K. Kang et al., Nonlinear anomalous Hall effect in few-layer WTe2. Nature Mater. 18, 324 (2019).
[5] P. He et al., Quantum frequency doubling in the topological insulator Bi2Se3. Nature Communications 12, 698 (2021).
[6] P. Makushko et al., A tunable room-temperature nonlinear Hall effect in elemental bismuth thin films. Nature Electronics 7, 207 (2024).

Mechanistic understanding and prediction of solute transport and surface reactions in the pore space of rocks and soils is critical for a variety of processes, including sediment diagenesis, contaminant remediation, and long-term waste storage strategies. Positron emission tomography (PET) using β+-emitting radiotracers is an established and reliable method for investigating advective flow and diffusive flux in porous geomaterials. Here we present a conceptual strategy for spatially resolved quantification of crystal surface reactivity for sorption reactions based on PET techniques. The deconvolution of tracer breakthrough curves quantifies the sorption of F- tracer on calcite crystal surfaces and identifies the varying surface reactivity in the complex porous material. Using an artificial sediment as a model system, we demonstrate the quantifiability of sorption effects down to 10 pmol/mm³. The proposed strategy outlines how spatially resolved surface reactivities and their temporal changes over time can generally be determined using PET.

A Fourier–Matsubara series expansion is derived for imaginary–time correlation functions that constitutes the imaginary–time generalization of the infinite Matsubara series for equal-time correlation
functions. The expansion is consistent with all known exact properties of imaginary–time correlation
functions and opens up new avenues for the utilization of quantum Monte Carlo simulation data.
Moreover, the expansion drastically simplifies the computation of imaginary–time density–density
correlation functions with the finite temperature version of the self-consistent dielectric formalism.
Its existence underscores the utility of imaginary–time as a complementary domain for many-body
physics.

Periodic magnetic stripe domain patterns are a prominent feature of perpendicular anisotropy thin film systems. Here, we focus on the behavior of [Co(3.0 nm)/Pt(0.6 nm)]\textsubscript{$X$} multilayers within the transitional regime from preferred in-plane (IP), $X=6$, to out-of-plane (OOP), $X=22$, magnetization orientation, particularly, we examine a sample with $X=11$ repetitions, which exhibits a remanent state characterized by a significant presence of both OOP and IP magnetization components, here referred to as the "tilted" stripe domain state*. We investigate this specific sample with vibrating sample magnetometry, magnetic force microscopy and micromagnetic simulations, and find an unusual OOP field reversal behavior via a remanent parallel stripe domain state and a single point of irreversibility. Finally, we show that this characteristic reversal behavior is a rather general feature of transitional IP to OOP systems by comparing the Co/Pt multilayers with c-axis single Co thin films and Fe/Gd multilayers. \newline *[L. Fallarino et al., Phys. Rev. B 99, 024431 (2019)]

Perpendicular anisotropy thin film systems are well known for their periodic magnetic stripe domain structures. In this study, we focus on investigating the behavior of [Co(3.0 nm)/Pt(0.6 nm)]\textsubscript{$X$} multilayers within the transitional regime from preferred in-plane (IP) to out-of-plane (OOP) magnetization orientation, particularly, we examine the sample with $X=11$ repetitions, which exhibits a remanent state characterized by a significant presence of both OOP and IP magnetization components, here referred to as the "tilted" stripe domain state*. Using vibrating sample magnetometry, magnetic force microscopy and micromagnetic simulations we investigate this specific sample and find an unusual OOP field reversal behavior via a remanent parallel stripe domain state and a single point of irreversibility. While the reversal via distinct points of irreversibility is qualitatively similar to that of a nano-sized Stoner Wohlfarth particle or a vortex reversal in a micron-sized IP magnetized disk, our system is macroscopic. Finally, we show that this characteristic behavior is a rather general feature of transitional IP to OOP systems. \newline *[L. Fallarino et al., Phys. Rev. B 99, 024431 (2019)]

Warm dense matter (WDM) is now routinely created and probed in laboratories
around the world, providing unprecedented insights into conditions achieved in
stellar atmospheres, planetary interiors, and inertial confinement fusion
experiments. However, the interpretation of these experiments is often filtered
through models with systematic errors that are difficult to quantify. Due to the
simultaneous presence of quantum degeneracy and thermal excitation, processes in
which free electrons are de-excited into thermally unoccupied bound states
transferring momentum and energy to a scattered x-ray photon become viable [1].
Here we show that such free-bound transitions are a particular feature of WDM and
vanish in the limits of cold and hot temperatures. The inclusion of these processes
into the analysis of recent X-ray Thomson Scattering (XRTS) experiments on
WDM at the National Ignition Facility [2] (see the figure below) and the Linac
Coherent Light Source [3] significantly improves model fits, indicating that free-
bound transitions have been observed without previously being identified. This
interpretation is corroborated by agreement with a recently developed model-free
thermometry technique [4,5] and presents an important step for precisely
characterizing and understanding the complex WDM state of matter.

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

We present quasi-exact ab initio path integral Monte Carlo (PIMC) results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime, from solid density conditions to the strongly compressed case. The full dynamic treatment of electrons and protons on the same footing allows us to rigorously quantify both electronic and ionic exchange--correlation effects in the system, and to compare with earlier incomplete models such as the archetypal uniform electron gas [Phys. Rev. Lett. 125, 235001 (2020)] or electrons in a fixed ion snapshot potential [Phys. Rev. Lett. 129, 066402 (2022)] that do not take into account the interplay between the two constituents. The full electronic density response is highly sensitive to electronic localization around the ions, and our results constitute unambiguous predictions for upcoming X-ray Thomson scattering (XRTS) experiments with hydrogen jets and fusion plasmas. All PIMC results are made freely available and can directly be used for a gamut of applications, including inertial confinement fusion calculations and the modelling of dense astrophysical objects. Moreover, they constitute invaluable benchmark data for approximate but computationally less demanding approaches such as density functional theory or PIMC within the fixed-node approximation.

Using a novel ultrahigh resolution (\Delta E ~ 0.1eV) setup to measure electronic features in x-ray Thomson scattering (XRTS) experiments at the European XFEL in Germany, we have studied the collective plasmon excitation in aluminium at ambient conditions, which we can measure very accurately even at low momentum transfers. As a result, we can resolve previously reported discrepancies between ab initio time-dependent density functional theory simulations and experimental observations. The demonstrated capability for high-resolution XRTS measurements will be a game changer for the diagnosis of experiments with matter under extreme densities, temperatures, and pressures, and unlock the full potential of state-of-the-art x-ray free electron laser (XFEL) facilities to study planetary interior conditions, to understand inertial confinement fusion applications, and for material science and discovery.

We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) results for a variety of structural properties of warm dense hydrogen and beryllium. To deal with the fermion sign problem -- an exponential computational bottleneck due to the antisymmetry of the electronic thermal density matrix -- we employ the recently proposed [\textit{J.~Chem.~Phys.}~\textbf{157}, 094112 (2022); \textbf{159}, 164113 (2023)] -extrapolation method and find excellent agreement with exact direct PIMC reference data where available. This opens up the intriguing possibility to study a gamut of properties of light elements and potentially material mixtures over a substantial part of the warm dense matter regime, with direct relevance for astrophysics, material science, and inertial confinement fusion research.

The spontaneous appearance of magnetic textures in the easy-axis antiferromagnets can be related to the grain boundaries and crystal interfaces. Here, we discuss the properties of domain walls in thin films and the surface-symmetry-driven Dzyaloshinskii-Moriya interaction using Cr2O3 as the case study.

Crushing is a critical operation in mineral processing, and its efficient performance is vital for minimizing energy consumption, maximizing productivity, and maintaining product quality. However, due to variations in feed material characteristics and safety constraints, achieving the intended circuit performance can be challenging. In this study, a centralized control strategy based on a finite state machine (FSM) is developed to improve the operations of an iron ore crushing circuit. The aim is to increase productivity by manipulating the closed-side-setting (CSS) of cone crushers and the speed of an apron feeder while considering intermediate storage silo levels and cone crusher power limits, as well as product quality. A dynamic simulation was conducted to compare the proposed control strategy with the usual practice of setting CSS to a constant value. Four scenarios were analyzed based on variations in bond work index (BWI) and particle size distribution. The simulation results demonstrate that the proposed control strategy increased average productivity by 6.88\% and 48.77\% when compared to the operation with a constant CSS of 38 mm and 41 mm, respectively. The proposed strategy resulted in smoother oscillation without interlocking, and it maintained constant flow rates. This ultimately improved circuit reliability and predictability, leading to reduced maintenance costs.

The environmental fate of radionuclides (RN), such as actinides and fission products, disposed of in underground nuclear waste repositories is a major concern. Long-term safety assessments of these disposal sites depend on the ability of geochemical models and thermodynamic databases (TDBs) to predict the mobility of RNs over very long time scales. One example where TDBs still have large data gaps is related to the complexation of trivalent lanthanides and actinides with aqueous phosphates. Indeed, solid phosphate monazites are one of the candidate phases for the immobilization of specific high-level waste streams for future safe storage in deep underground disposal facilities, therefore potentially and locally increasing the presence of phosphate at the final disposal site.

Recent work [1-3] obtained reliable complexation constants and thus, closed some knowledge gaps. Laser-induced luminescence spectroscopy was used to study the complexation of Eu(III) and Cm(III) as a function of total phosphate concentration in the temperature regime 25-90 °C, using NaClO₄ as a background electrolyte. These studies were conducted in the acidic pH range to avoid precipitation of solid Eu and Cm rhabdophane. In addition to the presence of the EuH₂PO₄ ²⁺/CmH₂PO₄ ²⁺ species [1-3], the formation of Eu(H₂PO₄)₂ ⁺ [2] and Cm(H₂PO₄)₂ ⁺ [3] was unambiguously established from the luminescence spectroscopic data. The conditional complexation constants of all aqueous complexes were extrapolated to infinite dilution with the Specific ion Interaction Theory. The molar enthalpy of reaction Δ_rH_m ^° and entropy of reaction Δ_rS_m ^° were derived with the integrated van´t Hoff equation.

Monodentate or bidentate Cm(III)/Eu(III) phosphate complexes form with different overall coordination numbers (8,9), but obtaining such information from spectroscopic data only is challenging. Thus, the structural properties, electronic structures, and thermodynamics of the 1:1 and 1:2 Eu(III) and Cm(III) phosphate complexes were solved using state-of-the-art relativistic quantum chemical (QC) calculations. The QC methods allowed i) to investigate the complexation strength of Eu(III) and Cm(III) with aqueous phosphate, ii) to understand the changes of the coordination number with increasing temperature and iii) to decipher the nature (ionic/covalent) of the Eu/Cm bonds with water and phosphate.

Combining quantum chemical calculations with the observed spectral changes facilitates the decisive determination of the structures of the formed phosphate complexes and their overall coordination [2,3].

[1] N. Jordan et al., Inorganic Chemistry 57, 7015 (2018).
[2] I. Jessat et al., Inorganic Chemistry (in preparation).
[3] N. Huittinen et al., Inorganic Chemistry 60, 10656 (2021).

Aufgrund der wachsenden Bedeutung von Computational Fluid Dynamics (CFD) für die Reaktorsicherheitsforschung gibt es schon seit vielen Jahren Aktivitäten mit dem Ziel einer entsprechenden Qualifizierung der verfügbaren CFD-Methoden. Das umfasst sowohl die Modellentwicklung als auch die Validierung anhand detaillierter experimenteller Daten, welche in umfangreichen Vorhaben generiert wurden. Entwicklungsbedarf gab und gibt es dabei u. a. für Mehrphasenströmungen, hier insbesondere für Störfallszenarien im Primärkreislauf. Damit die in verschiedenen öffentlich geförderten Vorhaben durchgeführten Modellentwicklungen und geschaffenen Kompetenzen von langfristigem Nutzen sind, empfiehlt sich der konsequente Einsatz eines Referenzcodes, welcher kontinuierlich für entsprechende Anwendungen qualifiziert wird.
Ein für die numerische Simulation von Strömungen sehr beliebtes und erfolgreiches Werkzeug ist die quelloffene Software der OpenFOAM Foundation, welche in der kerntechnischen Gemeinschaft bereits breite Anwendung findet. Insbesondere für Forschungsgruppen die keine reine Eigenentwicklung leisten können oder anstreben, gewährt sie eine optimale Basis, um eigene Modelle, Ideen und Konzepte in einer transparenten Umgebung effizient testen zu können. Unter anderem aus diesen Gründen hat sich der deutsche CFD-Verbund, eine nationale Vereinigung von Institutionen die CFD-Verfahren für die Reaktorsicherheitsforschung einsetzen, auf den Einsatz der Software der OpenFOAM Foundation als Referenzcode geeinigt. Softwareerweiterungen und Setups müssen jedoch gepflegt werden, um diese mit dem jeweils aktuellen Stand der Hauptversion kompatibel zu halten. Als agil entwickelte und intensiv gewartete Software stellt die Software der OpenFOAM Foundation in dieser Hinsicht besondere Anforderungen an die nachgelagerten Entwickler und Nutzer. Das Forschungsvorhaben möglichst nahtlos aneinander anknüpfen können setzt eine fortwährende Pflege und Aktualisierung der entwickelten Software voraus, einschließlich der passend dazu aufgesetzten Simulationssetups. Vor dem Hintergrund des Kompetenzerhalts erlangt die damit verbundene Arbeit umso größere Bedeutung.
Im Rahmen eines vom Bundesministerium für Umwelt, Naturschutz, nukleare Sicherheit und Verbraucherschutz geförderten Projektes entwickelt das Helmholtz-Zentrum Dresden – Rossendorf e.V. (HZDR) eine moderne IT-Umgebung (https://hzdr.de/nusar-rcs), welche das Ziel verfolgt, Software und Simulationsmodelle von verschiedenen Partnerinstitutionen mit Bezug zum Reaktorkühlkreislauf zusammenzuführen und nachhaltig zu pflegen. Die Umgebung zeichnet sich durch einen hohen Automatisierungsgrad aus und bietet ihren Anwendern eine nützliche Plattform für die Erforschung von numerischen Methoden und Modellen. Rückgrat der Arbeiten ist die über die Helmholtz Cloud bereitgestellte GitLab-Instanz (Helmholtz Codebase). Darin werden zwei Repositorien gepflegt: Eines für die Codeerweiterung und eines für Setups zur Simulation konkreter Anwendungen. Zur Sicherung der Qualität und Funktionalität wird die Arbeit in der GitLab-Umgebung von Continuous-Integration-Pipelines (CI) begleitet, in deren Rahmen unter anderem statische Code-Checks, Build-Tests und Testläufe automatisiert vorgenommen werden. Für die Verwendung in CI-Pipelines sowie die lokale Entwicklung der Erweiterung wird die Installation als Container (Docker) bereitgestellt. Reine Anwender können auf die Installation per Debian-Paket zurückgreifen. Die Verwendung des Workflowmanagementsystems Snakemake ermöglicht skalierbare Validierungsläufe. Um die Portierbarkeit der Entwicklungen zu verbessern konzentrieren sich jüngere Arbeiten auf die Bereitstellung der Software als HPC-Container (Apptainer) für die Anwendung auf Hochleistungsrechnern. Dieser Beitrag gibt einen Überblick über die zuvor genannten Elemente der Umgebung und deren Zusammenspiel.

Die Arbeiten werden im Rahmen eines aktuellen Forschungsprojekts durchgeführt, das vom Bundesministerium für Umwelt, Naturschutz, nukleare Sicherheit und Verbraucherschutz unter der Projektnummer 1501658 gefördert wird.

Semiconductor nanowires have inspired plenty of novel nanotechnology device concepts in photonics, electronics, and sensing, owing to their unique functionalities and integrability in heterogeneous platforms. Lattice-mismatched core/shell heterostructures, in particular, open new avenues for strain engineering and material properties modification. A notable case is the widely tunable tensile strain in the core of GaAs/InxAl1-xAs core/shell nanowires, which can be used to tailor the GaAs bandgap for applications across near-infrared, like optical fiber telecommunication, imaging, photovoltaics, etc. As we show here, though, the bandgap narrowing under high tensile strain in the GaAs core is accompanied by a fast non-radiative recombination, which is undesirable for any device application. We reveal the limiting role of the lattice-mismatched core/shell interface and propose, instead, a novel core/dual-shell heterostructure that employs an intermediate AlyGa1-yAs shell (spacer). This spacer decouples the GaAs/AlyGa1-yAs interface, which confines electrons and holes into GaAs, from the lattice-mismatched AlyGa1-yAs/InxAl1-xAs one, whereas the strain in GaAs is unaffected. Choosing the optimal spacer thickness, the photoluminescence yield increases significantly, with longer emission decay lifetimes and slower carrier cooling rates. Besides unlocking the potential of GaAs for photonic applications across near-infrared, our proposed heterostructure concept could also be adopted for other material systems.

T cells can be armed with chimeric antigen receptors (CARs) to target tumor cells, a strategy which has proven successful against some hematological cancers. To overcome some of the dangerous side-effects, a modular system termed RevCAR has been developed. Its components are the RevCAR T cells, which alone cannot bind to any targets, and a bispecific targeting molecule (RevTM). Since the presence of the RevTM is necessary for the system to be functional, it can be used as a safety switch. In addition, different RevTMs can be used with the same T cells to target different antigens, achieving more flexibility. In order to achieve a successful treatment of solid tumors, however, the immune suppression of the tumor microenvironment needs to be overcome. To do this, novel RevTMs were designed which target immune checkpoint molecules such as PD-L1, a pathway which is often exploited by cancer cells to block the immune response. We have successfully shown that, in the presence of these new RevTMs, RevCAR T cells are able to specifically target and kill a wide range of PD-L1-expressing cells, both in monolayer and 3D models. They also release pro-inflammatory cytokines and express activation markers after the co-culture. Furthermore, a combinatorial targeting approach of both a TAA and an immune checkpoint has been proven. Together, these results demonstrate a promising new strategy to apply the RevCAR platform to solid tumors.

Reactive transport investigations of subsurface hydrogeochemical processes have shown that the heterogeneity in dissolution rate observed in numerous experiments cannot be explained by fluid transport effects alone. Instead, this heterogeneity is attributed to intrinsic variability in the surface reactivity of the dissolving material. Therefore, reactive transport models require a parameterization of the surface reactivity for reliable predictions. Here we discuss and propose how to parameterize such varying surface reactivity of pore-scale systems, from the crystal surface to the single crystal geometry, going beyond the previous reactivity parameterization. We compare the results between classically parameterized models, models with new parameterization, and experimental data. We show how this parameterization is able to accurately reproduce the experimental results on a crystal surface with a broad field of view, a large height variability of the topography, and over a long reaction period.
Recently, dissolution rate maps revealed the existence of rhythmic pulses of the material flux from the crystal surface. Until now, the dominant factor underlying this behavior has not been understood, and both surface- and transport-controlled conditions have been discussed to govern the pulsating reaction kinetics in the system. Numerical investigations with the new parameterization presented above now allow the conclusion that the self-organization of various reactive surface building blocks causes the pulsating resolution. This is a fundamental factor in crystal dissolution and deserves to be considered for an in-depth understanding and improved upscaling of dissolution kinetics.

Pressure evolution of the crystal structure and magnetism of the honeycomb α-RuBr₃ is studied using high-pressure x-ray diffraction, magnetometry, and density-functional band-structure calculations. Hydrostatic compression transforms antiferromagnetic α-RuBr₃ (R-3) into paramagnetic α′-RuBr₃ (P-1) where short Ru–Ru bonds cause magnetism collapse above 1.3GPa at 0K and 2.5GPa at 295 K. Below this critical pressure, the Neel temperature of α-RuBr₃ increases with the slope of 1.8K/GPa. Pressure tunes α-RuBr₃ away from the Kitaev limit, whereas increased thirdneighbor in-plane coupling and interlayer coupling lead to a further stabilization of the collinear zigzag state. Both α- and α′-RuBr₃ are metastable at ambient pressure, but their transformation into the thermodynamically stable β-polymorph is kinetically hindered at room temperature.

I. EINLEITUNG
Für eine umfassende Sicherheitsbewertung der geologi-schen Tiefenlagerung hochradioaktiver Abfälle müssen verschiedene Aspekte berücksichtigt werden. Neben den geologischen, geochemischen und geophysikalischen Eigen-schaften spielt der Einfluss von natürlich vorkommenden Mikroorganismen im umgebenden Wirtsgestein und im Verfüllmaterial eine entscheidende Rolle in der Umgebung eines solchen Endlagers. Tongesteine sind potenzielle Wirts-gesteine für die Endlagerung dieser Abfälle, während Ben-tonite als Verfüllmaterial nicht nur für ein Endlager in Ton-gesteinen, sondern auch in kristallinen Gesteinen vorgesehen sind. Wenn im ungünstigsten Fall Wasser in das Endlager eindringt, können Radionuklide aus den Abfallbehältern austreten und mit den Mikroorganismen interagieren. Dies kann z. B. zu Veränderungen der chemischen Speziation oder des Oxidationszustandes der Metallionen führen.
II. ERGEBNISSE UND DISKUSSION
Unter endlagerrelevanten Bedingungen stellen Desul-fosporosinus spp. wichtige Vertreter der sulfatreduzierenden anaeroben Bakterien dar, welche sowohl in Tonformatio-nen als auch im Verfüllmaterial Bentonit vorkommen (Bagnoud et al. 2016, Matschiavelli et al. 2019). Verschie-dene Studien zeigen, dass sie eine wichtige Rolle in den mik-robiellen Gemeinschaften dieser Umgebung spielen. Ein mit den isolierten Arten eng verwandter Mikroorganismus ist Desulfosporosinus hippei DSM 8344T (Vatsurina et al. 2008). Daher wurde dieses Bakterium ausgewählt, um des-sen Wechselwirkungen mit Uran(VI) zu untersuchen, insbe-sondere im Hinblick auf die Reduktion zum weniger mobi-len Uran(IV), welches günstige Eigenschaften wie eine gerin-gere Mobilität aufweist und damit eine verbesserte Rückhal-tung des Radionuklids im Wirtgestein ermöglicht wird.
Zeitabhängige Reduktionsexperimente in künstlichem Opalinuston-Porenwasser (Wersin et al. 2011) mit einer Uran(VI)-Konzentration von 100 µM bei einem pH von 5.5 zeigten eine Abnahme der Uran(VI)-Konzentrationen von ca. 80 % aus den Überständen innerhalb von 48 h. Zugehö-rige UV/Vis-Messungen der aufgelösten Zellpellets liefern einen eindeutigen Nachweis des gebildeten Uran(IV). Der Anteil dieser Oxidationsstufe am zellgebundenen Uran steigt nach einer Woche auf bis zu 40 % an. Daher ist ein kombi-nierter Sorptions-Reduktionsprozess ein möglicher Wech-selwirkungsmechanismus für dieses Bakterium.
Zeitaufgelöste laserinduzierte Lumineszenzspektrosko-pie zeigt die Anwesenheit von zwei Uran(VI)-Spezies im Überstand. Ein Vergleich mit Referenzspektren erlaubt die Zuordnung zu einem Uranyl(VI)-Laktat- und einem Uranyl(VI)-Carbonat-Komplex. Die Speziesverteilung zeigt eine Abnahme des Anteils der Laktat-Spezies mit der Zeit, während der Anteil der Carbonat-Spezies nahezu konstant bleibt.
Während der Versuche bilden sich Uranaggregate auf der Oberfläche der Zellen, welche mittels Rastertransmissi-onselektronenmikroskopie nachgewiesen werden konnten. Zusätzlich setzen die Zellen uranhaltige Vesikel als mögli-chen Abwehrmechanismus gegen die Verkrustung der Zellen frei.
Darüber hinaus bestätigten HERFD-XANES-Messungen die Reduktion von Uran(VI). Mit diesen Messungen konnte auch Uran(V) in den Zellpellets nachgewiesen werden. Dies ist der erste Nachweis für die Beteiligung von Uran(V) an der Uran(VI)-Reduktion durch sulfatreduzierende Mikroorga-nismen. Mit Hilfe von EXAFS-Messungen konnten zudem verschiedene zellgebundene Uranspezies nachgewiesen werden.
III. FAZIT
Die Ergebnisse dieser Studie tragen dazu bei, bestehende Lücken in einem umfassenden Sicherheitskonzept für ein Endlager für hochradioaktive Abfälle in Tongestein zu schließen. Darüber hinaus liefert diese Studie neue Erkennt-nisse über die Wechselwirkungen sulfatreduzierender Mik-roorganismen mit Uran(VI) und zeigen eine verbesserte Rückhaltung des Radionuklids durch eine Reduktion zum weniger mobilen Uran(IV), wodurch dessen Rückhaltung verbessert wird.
IV. LITERATURVERZEICHNIS
Bagnoud A., Chourey K., Hettich R., De Bruijn I., Andersson A. F., Leupin O. X., Schwyn B., Bernier-Latmani R.: Reconstructing a hydrogen-driven microbial metabolic network in Opalinus Clay rock, Nature Communications, 2016, 7, 1-10.
Matschiavelli N., Kluge S., Podlech C., Standhaft D., Grathoff G., Ikeda-Ohno A., Warr L. N., Chukharkina A., Arnold T., Cherkouk A.: The year-long development of microorganisms in uncompacted Bavarian bentonite slurries at 30 °C and 60 °C, En-vironmental Science & Technology, 2019, 53, 10514-10524.
Vatsurina A., Badrutdinova D., Schumann, P., Spring S., Vainshtein M.: Desulfosporosinus hippei sp. nov., a mesophilic sulfate-reducing bacterium isolated from permafrost, International Jour-nal of Systematic and Evolutionary Microbiology, 2008, 58, 5, 1228-1232.
Wersin P., Leupin O. X., Mettler S., Gaucher E. C., Mäder U., De Cannière P., Vinsot A., Gäbler H. E., Kunimaro T., Kiho K., Eichinger L.: Biogeochemical processes in a clay formation in situ experiment: Part A - Overview, experimental design and wa-ter data of an experiment in the Opalinus Clay at the Mont Terri Underground Research Laboratory, Switzerland, Applied Geo-chemistry, 2011, 26, 6, 931-953.

In this work, we demonstrate the efficacy of a neural network model
implemented as the Materials Learning Algorithms (MALA) package
in predicting the electronic structure of a system of hydrogen molecules
under various pressure and temperature conditions across the molecular liquid-solid phase boundary, demonstrating the potential of our
methods for molecular systems. Additionally, we investigate the use
of SE(3)-Transformer Graph Neural Networks to improve the generalizability and extrapolation capabilities of our models. Our results
indicate that the MALA framework provides a powerful and efficient
tool for accelerating Kohn-Sham density functional theory calculations
in molecular systems. This work paves the way for future research in
developing advanced machine-learning algorithms for accelerating electronic structure calculations both accurately and efficiently.

B, Si, and Ge dopants are inserted into SMoSe Janus layers (JLs) at Mo, S, and Se as well as at interstitial sites. Spin-polarized density functional theory calculations are employed to investigate the modified structural and electronic properties of the layers, the energetics of dopant incorporation, and the effect of doping on the interaction of the two-dimensional material with hydrogen. The detailed structural analysis exposes the influence of dopant atomic sizes on lattice distortion. The formation energy Ef of dopant X (X = B, Si, and Ge) at substitutional and interstitial sites is studied for two different chemical environments: (i) bulk X – or X-rich conditions, and (ii) dimer X2 – or X-poor conditions. It is found that under X-poor conditions, the stability of the dopants is always higher. Doping at the S site is energetically most favored, with EBf < ESif < EGef . The electron redistribution in the JLs due to the presence of dopants is explored using Bader analysis. Atomic sites with a number of electrons different from that on atoms in pristine SMoSe JLs may be potential hydrogen traps and are therefore interesting for the hydrogen evolution reaction (HER). Consequently, the interaction of H atoms with these sites is studied and the H adsorption energy is calculated. While pristine SMoSe JLs repel H, several attractive sites are found in the vicinity of the dopant atoms. In order to quantify the feasibility of the doped SMoSe JLs for use as a catalyst for the HER, the free adsorption energy is determined. The data show that all dopants may improve SMoSe for HER applications. The most favorable sites are B at S and Se, Si at Mo and S, and Ge at Mo and S. In particular, adsorption and desorption of H on B-doped (at S and Se sites) and on Ge doped (at an Mo site) JLs may be rapid. The present results demonstrate the potential of metalloid doped , SMoSe JLs as efficient HER catalysts.

The morphology-adaptive multifield two-fluid model MultiMorph focuses on the reliable and robust simulation of interfacial two-phase flows in real size industrial applications. This requires to combine the Volume-of-Fluid approach with the Euler-Euler model for large and small scale interfacial structures, respectively. The choice of the local representation of interfacial structures, such as bubbles or droplets, by either the first or the second of the aforementioned basic method strongly depends on the ratio of the length scale of the interface feature to the grid spacing. In case the computational grid gets too coarse to locally resolve an interfacial structure, a morphology transfer is required. Such a transfer process allows to convert resolved fluid into non-resolved one, i.e. changing from a continuous description to a dispersed one. A formulation for such a numerically motivated morphology transfer process is presented. It is validated with a case of a two-dimensional single rising bubble on a grid with gradually varying cell size. The model is then applied to two further cases: an oil-water phase inversion and a water jet plunging into a free water surface. Hereby, functionality, robustness and feasibility of the proposed morphology transfer mechanism are demonstrated. This work contributes to a hybrid modelling approach for the simulation of two-phase flows adapting the numerical representation depending on local flow morphology and on available computational resources.

Copper impregnated SiO₂ and MgO catalysts were prepared, characterised, and tested for the synthesis of methyl formate (MF) from methanol by dehydrogenation. Compared to the Cu-impregnated pure oxides, MF formation was improved when SiO₂/MgO mixtures were used as support. For further comparison, a silver impregnated mixed oxide catalyst, known for its dehydrogenation ability, and a typical methanol catalyst (Cu/ZnO/Al₂O₃) were tested. Both catalysts displayed non or poorer performance under tested reaction conditions. High catalytic activity was assigned, besides the Cu content, to the presence of both medium acidic and basic sites. At 240 °C and 1 bar, the highest MF yield of 34 % has been obtained with the mixture of oxides containing the highest MgO ratio of 35 mol%. By exposing the prepared catalyst to a methanol/water mixture (36 wt% water), methanol conversion drops to 5 %, but compared to the reference Cu/ZnO/Al₂O₃ catalyst, two times the selectivity towards MF was obtained. With respect to sustainable technology development, direct coupling of green methanol synthesis from CO₂/H₂ gas feed and MF production without water removal is not recommended, since the yield to MF is below 2 % in this case.

The present work deals with the investigation of ion-beam assisted annealing/mixing effects on compositional and structural changes in Al-Cu-Co multilayers. 800 nm thick Al₆₄Cu₂₀Co₁₆ multilayers prepared by magnetron sputtering deposition, consisting of 28 successive single-metal Al-, Cu-, and Co-nanolayers were treated by thermal annealing at 300°C, 400°C, or 500°C as well as ion irradiation by 30 MeV Cu⁵⁺ ions at fluences of 1x10¹³ to 5x10¹⁴ with an average flux of 2.38×10¹⁰ at.cm⁻²s⁻¹. The samples were characterized with SEM, EDX, XRD, and TEM including HAADF. In contrast to the original multilayer, the treated samples were found to consist of two types of alternating nanolayers. A wider coarse-grained structurally and chemically homogeneous single-phase nanolayer formed by Al₂Cu, and a narrow fine-grained two-phase nanolayer, which has a heterogeneous composite structure in which the central Co sublayer (being a residue of the original single-metal Co nanolayer) is surrounded from both sides with Al-Co sublayers, consisting of Al₉Co₂. This Co sublayer is considered to be a diffusion blocker for Al and Cu as well as hindering the movement of borders between particular nanolayers. The formation of a ternary phase in the investigated samples was not confirmed in any of the samples.

Alkaline water electrolysis holds promise for large-scale hydrogen production, yet it encounters challenges like high voltage and limited stability at higher current densities, primarily due to inefficient electron transport kinetics. Herein, a novel cobalt-based metallic heterostructure (Co₃Mo₃N/Co₄N/Co) is designed for excellent water electrolysis. In operando Raman experiments reveal that the formation of the Co₃Mo₃N/Co₄N heterointerface boosts the free water adsorption and dissociation, increasing the available protons for subsequent hydrogen production. Furthermore, the altered electronic structure of the Co₃Mo₃N/Co₄N heterointerface optimizes ΔG_H of the nitrogen atoms at the interface. This synergistic effect between interfacial nitrogen atoms and metal phase cobalt creates highly efficient active sites for the hydrogen evolution reaction (HER), thereby enhancing the overall HER performance. Additionally, the heterostructure exhibits a rapid OH^- adsorption rate, coupled with great adsorption strength, leading to improved oxygen evolution reaction (OER) performance. Crucially, the metallic heterojunction accelerates electron transport, expediting the afore-mentioned reaction steps and enhancing water splitting efficiency. The Co₃Mo₃N/Co₄N/Co electrocatalyst in the water electrolyzer delivers excellent performance, with a low 1.58 V cell voltage at 10 mAcm^-2, and maintains 100% retention over 100 hours at 200 mAcm^-2, surpassing the Pt/C // RuO₂ electrolyzer.

Density functional theory (DFT) is well-known as the workhorse of electronic structure calculations in materials science and quantum chemistry. However, its applications stretch beyond these traditionally-studied fields, such as to the warm-dense matter (WDM) regime. Under WDM conditions, there are different challenges to consider (compared to ambient conditions) when using DFT. Namely, the electronic structure problem must be solved (i) for large particle numbers, (ii) for a range of temperatures, and (iii) for a range of pressures. Promising solutions were demonstrated for problems (i) and (ii) [1,2] using a recently-developed workflow to machine-learn the local density of states (LDOS) [3]. In this talk, we discuss our progress in developing a solution for problem (iii). This problem presents additional challenges because the LDOS varies quite significantly with changes in the pressure, making it a difficult problem for neural network models.

[1] L Fiedler et al., npj Comput Mater 9, 115 (2023) [2] L Fiedler et al., Phys. Rev. B 108, 125146 (2023) [3] J. A. Ellis et al., Phys. Rev. B 104, 035120 (2021)

Objectives
Membraneless alkaline electrolyzer (MAEL) allow higher current densities compared to conventional designs [1] and provide very good access to the electrodes, making them ideal for research to better understand bubble formation and detachment.

Methods
In the present study both elements of a MAEL, porous electrodes and cell geometry, are optimized individually. For the geometrical optimization, CFD and current simulations were performed to obtain an optimized cell geometry that ensures constant conditions for the water splitting reaction over the entire electrode area. A three-electrode cell was used to perform parametric studies of HER on porous electrodes [2] and functionalized surfaces [3]. Therefore, Particle Image Velocimetry and Shadowgraphy were used to systematically study the influence of the electrode surface and the electrolyte flow as driving force for an effective H2 and O2 separation in a MAEL.

Results & Conclusions
It is shown that below a critical Recrit the evolving bubbles are stuck on the porous electrodes and lead to a blockage of the electrochemical active sites and to an increase of the cell potential. At the optimal flow rate to current density ratio high gas purity and overall efficiency were observed. Importantly, this study presented an experimental framework that guides the electrode and cell design of MAELs and analyzes their performance limits.

Literature
[1] D.V. Esposito, Joule. 2017, 1, 651-658.
[2] H. Rox et al., Int. J. Hydrog. Energy. 2023, 48, 2892-2905.
[3] L. Krause et al., ACS Applied Materials & Interfaces. 2023, 15, 14, 18290-18299.

Bovine serum albumin (BSA) has a uranyl(VI) binding hotspot where uranium is tightly bound by three carboxylates. Uranyl oxygen is “soaked” into the hydrophobic core of BSA. Isopropyl hydrogen of Val is trapped near UO22+ and upon photoexcitation, C–H bond cleavage is initiated. A unique hydrophobic contact with “yl”-oxygen, as observed here, can be used to induce C-H activation.

Energy barriers inhibit the transition of a system from one state to another. This is evident in phenomena such as bubble nucleation during boiling, droplet expansion and contraction when it impacts a heated surface, and also cavitation. In this presentation, we will elucidate our insights and understanding of the exploitation of energy barriers post-state transition to augment heat and mass transfer in various processes. Specifically, in processes like bubble nucleation in boiling, the high energy required for nucleation (attributable to the energy barrier) triggers rapid bubble expansion and results in a semi-2D microlayer, just a few micrometers thin, on the surface. This can be viewed as a typical semi-dimensional reduction effect, transitioning a part of system from 3D to 2D. As a result, this thin liquid layer brings high efficiency on heat transfer. A similar phenomenon occurs when a droplet impacts a heated surface. Following impact, the droplet’s expansion and contraction on the surface incite capillary waves that propagate along the droplet interface, inducing a semi-1D, prickle-like jet along the droplet’s axis on the top side. This jet disrupts the vapor film beneath the droplet, expelling the vapor and delaying the Leidenfrost point. As a one more thing, cavitation, one of the most typical cases of ‘dimensional reduction’, utilizes a reduction from 3D to 0D and also the large energy barrier for bubble nucleation. Following bubble collapse, the local temperature and pressure reach 5000 K and ~ Mpa, respectively. Combined with O3, this effect facilitates a highly efficient oxidation process.

Using the methodology of Kozlowski et al. [arXiv 2308.03319 (2023)] to extend the temperature dependence of the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation, we implement the thermal equivalent of the PBE functional (tPBE) in a plane wave code to study the equilibrium properties such as energies, pressures, and forces of warm dense matter using density functional theory and linear-response properties such as the electrical conductivity, dynamic structure factor using time-dependent density functional theory. In addition, we compare the effects with the thermal equivalent of LDA and the ground-state LDA and PBE functionals.

Recently, machine-learned interatomic potentials (ML-IAPs) have emerged as a solution to the computational limitations of density functional theory (DFT)-based approaches, enabling the modeling of large systems with hundreds or even thousands of atoms. Here, we demonstrate the efficacy of automated and systematic methods for training and validating transferable ML-IAPs through global optimization techniques.

We utilize the PyFLAME code [1] to construct a highly transferable neural network potential. With this accurate and fast potential, we systematically investigate the potential energy surfaces (PESs) of FeH through global sampling using the minima hopping method [2] over a wide range of pressures. This comprehensive exploration enables us to predict stable and metastable iron hydrides from 0 to 100 GPa.

Our analysis reveals the experimentally observed global minimum structures -the dhcp, hcp, and fcc phases- in agreement with previous studies. Furthermore, our exploration of the PESs of FeH at various pressures uncovers numerous interesting modifications and stacking faults of the aforementioned phases, including several remarkably low-enthalpy structures.

This investigation led to the discovery of a rich array of novel stoichiometric crystal phases of FeH across a wide pressure range, confirming the presence of coexisting regions containing known FeH structures. This finding demonstrates one of the benefits of using large-scale structure prediction techniques to uncover the PESs of materials.

[1] H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, S. A. Ghasemi, and T. D. Kühne, Comput. Mater. Sci. 197, 110567 (2021).

[2] M. Amsler and S. Goedecker, J. Chem. Phys. 133, 224104 (2010).

We demonstrate live-updating ptychographic reconstruction with ePIE, an iterative ptychography method, during ongoing data acquisition. The reconstruction starts with a small subset of the total data, and as the acquisition proceeds the data used for reconstruction is extended. This creates a live-updating view of object and illumination that allows monitoring the ongoing experiment and adjusting parameters with quick turn-around. This is particularly advantageous for long-running acquisitions. We show that such a gradual reconstruction yields interpretable results already with a small subset of the data. We show simulated live processing with various scan patterns, parallelized reconstruction, and real-world live processing at the hard X-ray ptychographic nanoanalytical microscope PtyNAMi at the PETRA III beamline.

Heavy metals pose a potential health risk to humans when they enter the organism. Renal excretion is one of the elimination pathways and, therefore, investigations with kidney cells are of particular interest. In the present study, the effects of Ba(II), Eu(III), and U(VI) on rat and human renal cells were investigated in vitro. A combination of microscopic, biochemical, analytical, and spectroscopic methods was used to assess cell viability, cell death mechanisms, and intracellular metal uptake of exposed cells as well as metal speciation in cell culture medium and inside cells.

For Eu(III) and U(VI), cytotoxicity and intracellular uptake are positively correlated and depend on concentration and exposure time. An enhanced apoptosis occurs upon Eu(III) exposure whereas U(VI) exposure leads to enhanced apoptosis and (secondary) necrosis. In contrast to that, Ba(II) exhibits no cytotoxic effect at all and its intracellular uptake is time-independently very low. In general, both cell lines give similar results with rat cells being more sensitive than human cells.

The dominant binding motifs of Eu(III) in cell culture medium as well as cell suspensions are (organo-) phosphate groups. Additionally, a protein complex is formed in medium at low Eu(III) concentration. In contrast, U(VI) forms a carbonate complex in cell culture medium as well as each one phosphate and carbonate complex in cell suspensions. Using chemical microscopy, Eu(III) was localized in granular, vesicular compartments near the nucleus and the intracellular Eu(III) species equals the one in cell suspensions.

Overall, this study contributes to a better understanding of the interactions of Ba(II), Eu(III), and U(VI) on a cellular and molecular level. Since Ba(II) and Eu(III) serve as inactive analogs of the radioactive Ra(II) and Am(III)/Cm(III), the results of this study are also of importance for the health risk assessment of these radionuclides.

Vertical stacking of different two-dimensional (2D) materials into van der Waals heterostructures exploits the properties of individual materials as well as their interlayer coupling, thereby exhibiting unique electrical and optical properties. Here, we study and investigate a system consisting entirely of different 2D materials for the implementation of electronic devices that are based on quantum mechanical band-to-band tunneling transport such as tunnel diodes and tunnel field-effect transistors. We fabricated and characterized van der Waals heterojunctions based on semiconducting layers of WSe2 and MoS2 by employing different gate configurations to analyze the transport properties of the junction. We found that the device dielectric environment is crucial for achieving tunneling transport across the heterojunction by replacing thick oxide dielectrics with thin layers of hexagonal boronnitride. With the help of additional top gates implemented in different regions of our heterojunction device, it was seen that the tunneling properties as well as the Schottky barriers at the contact interfaces could be tuned efficiently by using layers of graphene as an intermediate contact material.

Floatability evaluation is critical to predicting flotation results and designing a flotation flowsheet. Laboratory-scale flotation cells are commonly used to study particle floatability, but differences in cell design and governing hydrodynamics make extrapolation to industrial scale operations difficult.
In this work, a new experimental approach based on particle attachment dynamics is proposed to evaluate particle floatability. This method allows precise control of hydrodynamic conditions, visualization of attachment processes, and direct observation of the bubble surfaces. It is therefore ideal for studying attachment dynamics as a function of collector concentration, particle size and concentration, and propeller speed. In addition, it opens the possibility for future studies of the packing density of the particles at the interface and their selective attachment. By evaluating the time-dependent surface coverage as a function of bubble residence time, we illustrate its ability to predict flotation kinetics within a flotation cell. This innovative technique provides a faster, more versatile means of studying particle floatability and attachment dynamics with practical implications for flotation cell optimization.

Due to the growing importance of Computational Fluid Dynamics (CFD) for reactor safety research, there have been activities aimed at qualifying the associated methods for many years. This entails the development and validation of models on the basis of detailed experimental data, generated in comprehensive projects. There was and is a need for development, among other things, for multiphase flows, in particular for accident scenarios in the reactor coolant system. In order to be able to use the model developments and validation data generated throughout various publicly funded projects in the long term, these are carried out using the software provided by the OpenFOAM Foundation, which is thereby qualified for application. The project presented here is funded by the German Federal Ministry for Environment, Nature Conservation, Nuclear Safety and Consumer Protection (project number 1501658) and has the objective of gathering and maintaining addon software and simulation setups from partner institutions in a common repository, referred to as "Nuclear Safety Repository for OpenFOAM Foundation Software for Reactor Cooling System (NUSAR-RCS)". To this end, a GitLab-based IT environment has been developed that fosters collaborative developments and facilitates the maintenance of results from completed projects. The talk will highlight some recent additions to the environment. The first part is dedicated to a Python package, which, among other things, supplies functionality for bulk processing of simulation results, e.g. to extract global information on the agreement between simulation and experiment using statistical key figures. The second part will present efforts of making the NUSAR-RCS software more portable by means of containerization using Apptainer images.

To mimic radiation damage by recoiling nuclei following alpha-decay, ceramics and single crystals of LaPO4 monazite doped with Eu(III) were irradiated with 14 MeV Au5+ ions at three different fluences. The crystallinity, local coordination environments, and topography of the samples were probed using numerous methods including grazing-incidence X-ray diffraction (GIXRD), vertical scanning interferometry (VSI), scanning electron microscopy (SEM), Raman, and luminescence spectroscopy. GIXRD data collected from the irradiated regions of the ceramics revealed fluence dependent amorphization. A similar level of amorphization was detected for samples irradiated with 5×1013 ions/cm2 (fluence, F1) and 1×1014 ions/cm2 (F2), while a slightly lower contribution to the scattering signal from the amorphous part was obtained for the sample irradiated with the highest fluence of 1×1015 ions/cm2 (F3). VSI showed clear swelling of entire grains at the highest ion fluence, while more localized damage to grain boundaries was detected for ceramic samples irradiated at the lowest fluence. Single crystal specimens showed no pronounced topography changes following irradiation. SEM backscattered electron images revealed that the ceramic irradiated at the highest fluence exhibited topological features indicative of grain surface melting or softening and displacement of grains. Finally, Raman and luminescence data showed a different degree of disorder in polycrystalline vs. single crystal samples. While changes to PO4 stretching and bending vibrations could be observed in the ceramics, these changes were more subtle or not present in the single crystals. The opposite was observed when probing the local Ln-O environment using Eu(III) luminescence, where the larger changes in terms of an elongation of the Eu-O (or La-O) bond and an increasing relative disorder with increasing fluence were observed only for the single crystals. The dissimilar trends observed in irradiated single crystals and ceramics indicate that grain boundary chemistry likely plays a significant role in the radiation response.

In particle-laden turbulent wall flows, lift forces can influence near-wall turbulence. This has been recently observed in particle-resolved simulations, which, however, are too expensive to be used in upscaled models. Instead, point-particle simulations have been the method of choice to simulate the dynamics of these flows during the last decades. While this approach is simpler, cheaper, and physically sound for small inertial particles in turbulence, some issues remain. In the present work, we address challenges associated with lift force modelling in turbulent wall flows and the impact of particle lift forces in the near-wall flow. We performed direct numerical simulations (DNS) of small inertial point particles in turbulent channel flow for fixed Stokes number and mass loading while varying the particle size. Our results show that the particle dynamics in the buffer region, causing the apparent particle-to-fluid slip velocity to vanish, raise major challenges for accurately modelling lift forces. While our results confirm that lift forces have little influence on particle dynamics for sufficiently small particle sizes, for inner-scaled diameters of order one and beyond, lift forces become quite important near the wall. The different particle dynamics under lift forces result in the modulation of streamwise momentum transport in the near-wall region. We analyze this lift-induced turbulence modulation for different lift force models, and the results indicate that realistic models are critical for particle-modeled simulations to correctly predict turbulence modulation by particles in the near-wall region.

We probe the magnetic field-induced Tomonaga-Luttinger liquid (TLL) state in the bond-alternating spin-1/2 antiferromagnetic (AFM) chain compound NaVOPO₄ using thermodynamic as well as local μSR and ³¹P NMR probes down to mK temperatures in magnetic fields up to 14 T. The μSR and NMR relaxation rates in the gapless TLL regime decay slowly following characteristic power-law behavior, enabling us to directly determine the interaction parameter K as a function of the magnetic field. These estimates are crosschecked using magnetization and specific heat data. The field-dependent K lies in the range of 0.4 < K < 1 and indicates the repulsive nature of interactions between the spinless fermions, in line with the theoretical predictions. This renders NaVOPO₄ the first experimental realization of TLL with repulsive fermionic interactions in hitherto studied S = 1/2 bond-alternating AFM-AFM chain compounds.

We present a comprehensive study of the magnetic properties of the strongly anisotropic ferrimagnet ErFe₅Al₇ in pulsed magnetic fields up to 30 T applied along the hard magnetization axis within the basal plane of the tetragonal lattice around the compensation temperature (T_comp). Macroscopic measurements showed two anomalies at about 8 T and 25 T in a small temperature range around T_comp. High-field x-ray magnetic circular dichroism (XMCD) data at the Er M₅- and the Fe L₃-edge resonances provide insight into the element-selective magnetization processes, revealing a coherent rotation of Er 4f and Fe 3d moments, with stepwise jumps including an unexpected one from an easy to a hard magnetization axis. XMCD at the Er L₃-edge resonance elucidates the role of Er 5d electrons in coupling the Er 4f and the Fe 3d moments. Finally, an in-plane anisotropy constant was evaluated from a simulation of the magnetization process at temperatures well below T_comp using a two-sublattice model.

Strongly correlated spin systems can be driven to quantum critical points via various routes. In particular, gapped quantum antiferromagnets can undergo phase transitions into a magnetically ordered state with applied pressure or magnetic field, acting as tuning parameters. These transitions are characterized by z = 1 or z = 2 dynamical critical exponents, determined by the linear and quadratic low-energy dispersion of spin excitations, respectively. Employing high-frequency susceptibility and ultrasound techniques,we demonstrate that the tetragonal easy-plane quantum antiferromagnet NiCl₂ ⋅ 4SC(NH₂)₂ (aka DTN) undergoes a spin-gap closure transition at about 4.2 kbar, resulting in a pressure-induced magnetic ordering. The studies are complemented by high-pressure electron-spin-resonance measurements confirming the proposed scenario. Powder neutron diffraction measurements revealed that no lattice distortion occurs at this pressure and the high spin symmetry is preserved, establishing DTN as a perfect platform to investigate z = 1 quantum critical phenomena. The experimental observations are supported by DMRG calculations, allowing us to quantitatively describe the pressure-driven evolution of critical fields and spin-Hamiltonian parameters in DTN.

Objective: Neglecting variability in the relative biological effectiveness (RBE) in proton-beam therapy might result in unexpected side effects. Current research has indicated that the RBE is tightly associated with the dose-averaged linear energy transfer (LETd) of protons. Monte-Carlo (MC) simulations are currently considered the gold standard for LETd computations, but are computationally intensive and require exact models of the beam delivery device. We therefore explore whether neural networks (NNs) can serve as surrogate models of MC simulations for an accurate prediction of LETd based on the planned dose distribution and patient anatomy in the form of computed tomography (CT) images. Additionally, we evaluate the implications of using these NN models on established normal tissue complication probability (NTCP) models within a variable-RBE context.

Approach: The predictive performance of three-dimensional NN architectures was evaluated using five-fold cross-validation on a large cohort of brain tumor patients (n=151). The best-performing model was identified and externally validated on patients from a different center (n=107). LETd predictions were compared to MC-simulated results in various clinically relevant regions of interest. Furthermore, we assessed the impact on normal tissue complication probability (NTCP) models by leveraging LETd predictions to derive RBE-weighted doses, using an established variable-RBE model (Wedenberg).

Main results: We externally validated that NNs are able to approximate MC-based LETd maps solely based on the planned dose profile. Voxelwise root-mean-squared errors (RMSE) for the median LETd within the brain, brainstem, CTV, chiasm, lacrimal glands (ipsilateral/contralateral) and optic nerves (ipsilateral/contralateral) were 0.32, 0.83, 0.31, 0.71, 0.67, 1.00, 0.86 and 1.19 keV/µm, respectively. Although model predictions showed statistically significant differences from MC outputs, these did not translate to substantial changes in NTCP predictions, with RMSEs of at most 3.2%.

Significance: The ability of NNs to predict LETd based solely on planned dose profiles suggests a viable alternative to the compute-intensive MC simulations in a variable-RBE setting. This is particularly useful in scenarios where MC simulation data is unavailable, facilitating resource-constrained proton therapy treatment planning, retrospective patient data analysis and further investigations on the variability of proton RBE.

Background: Evaluation of molecular markers (IDH, pTERT, 1p/19q co-deletion, and MGMT) in adult diffuse gliomas is crucial for accurate diagnosis and optimal treatment planning. Dynamic Susceptibility Contrast (DSC) and Arterial Spin Labeling (ASL) perfusion MRI techniques have both shown good performance in predicting molecular markers, however, their performance has not been compared side-by-side.
Methods: Pre-treatment MRI data from ninety patients diagnosed with diffuse glioma (54 men/36 female, 53.1 ± 15.5 years) were retrospectively analyzed. DSC-derived normalized cerebral blood flow/volume (nCBF/nCBV) and ASL-derived nCBF in tumor and perifocal edema were analyzed in patients with available IDH–mutation (n=67), pTERT–mutation (n=39), 1p/19q co-deletion (n=33), and MGMT promoter methylation (n=31) status. Cross-validated uni- and multivariate logistic regression models assessed perfusion parameters’ performance in molecular marker detection.
Results: ASL and DSC perfusion parameters in tumor and edema distinguished IDH-wildtype (wt) and pTERT-wt tumors from mutated ones. Univariate classification performance was comparable for ASL-nCBF and DSC-nCBV in IDH (maximum AUROCC 0.82 and 0.83, respectively) and pTERT (maximum AUROCC 0.70 and 0.81, respectively) status prediction. The multivariate approach improved IDH (DSC-nCBV AUROCC 0.89) and pTERT (ASL-nCBF AUROCC 0.8, DSC-nCBV AUROCC 0.86) classification. However, ASL and DSC parameters could not differentiate 1p/19q co-deletion or MGMT promoter methylation status. Positive correlations were found between ASL-nCBF and DSC-nCBV/-nCBF in tumor and edema.
Conclusions: ASL is a viable gadolinium-free replacement for DSC for molecular characterization of adult diffuse gliomas.

Todate,multipleadvancedmagneticresonanceimaging(MRI)methodsbeyondconventionalqualitativestructuralimagingforthediagnosis,prognosis,andtreatmentfollow-upofgliomahavedemonstratedtheirutilityforclinicalstudies.However,thesemethodsoftenrelyoncomplexoff-scannerprocessingtoyieldthemostinformationandtoextractquantitativebiomarkers,limitingtheirpracticaluseforstudies,aswellastheirclinicaltranslation.Whilecommunity-drivensoftwaresolutionsexistfortheseadvancedMRImethods,manyaspiringclinicalresearchersfacechallengesinacquiringthenecessaryknowledgetoeffectivelyapplythesetools.Thisguide,aninitiativeoftheGliomaMRimaging2.0network(GliMR),aimstoprovideanoverviewofexistingsolutions,communities,andrepositorieswiththeultimategoalofenablingstandardization,openscience,andreproduciblequantitativeimagingstudiesofgliomas.Yet,mostofthereviewedtoolsandapproachestoimagedataanalysesmayalsobeusedinthecontextofstudiesondiseasesotherthanglioma.

The small modular reactor (SMR) NuScale has been modelled in the framework of the EURATOM McSAFER project. The main objective was to demonstrate the feasibility of a coupled approach using a thermal-hydraulic system code (ATHLET), a 3-D reactor dynamics code (DYN3D) and a CFD software (TrioCFD) to model the whole primary coolant loop and large parts of the secondary side of the plant, including the downcomer-integrated, helical-coiled steam generators (SG) and the decay heat removal system (DHRS). The 3-D neutronic calculation of the reactor core was performed with a cross-section library developed with Serpent, and the coolant flow in the downcomer and lower plenum of the pressure vessel was analyzed by CFD. A double-ended, non-isolatable steam line break sequence served as a test case for the code coupling. Simulation results at steady-state show agreement with the reference values from the Design certification Application (DCA) report. The transient simulation shows that the rapid depressurization and boil-off with high steam rates towards the break lead to enhanced primary-to-secondary heat removal. However, the symmetrical arrangement of SGs in the NuScale reactor limits the coolant temperature reduction at the core inlet to prevent a possible power excursion which highlights the inherent safety of this reactor design.