Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

The present work is part of an experimental program in which the mechanical behavior and the evolution of microstructure and texture of different industrially manufactured oxide-dispersion strengthened silver alloys upon different processing steps like hot-extrusion, cold-working and further annealing have been investigated. The investigations reveal that the incoherent oxide particles strongly influence the evolution of microstructure and texture during processing and consequently the deformation behavior at room temperature. Small oxide particles cause a high strengthening of the material but only a small change of the microstructure and texture. Increasing the oxide particle size subsequently reduces the strength and changes the original microstructure and texture in a more pronounced way. The yield strength at room temperature can be explained with a linear superposition of the Orowan stress for bypassing of oxide particles by dislocations and grain boundary strengthening according to Hall-Petch. The impact of texture of the materials on the yield strength is accounted for.

The function of Keap1 (Kelch-like ECH-associated protein 1), a sensor of oxidative and electrophilic stress, in the radiosensitivity of cancer cells remains elusive. Here, we investigated the effects of pharmacological inhibition of Keap1 with ML344 on radiosensitivity, DNA double strand break (DSB) repair and autophagy in head and neck squamous cell carcinoma (HNSCC) cell lines. Our data demonstrate that Keap1 inhibition enhances HNSCC cell radiosensitivity. Despite elevated, Nrf2-dependent activity of non-homologous end joining (NHEJ)-related DNA repair, Keap1 inhibition seems to impair DSB repair through delayed phosphorylation of DNA-PKcs. Moreover, Keap1 inhibition elicited autophagy and increased p62 levels when combined with X-ray irradiation. Our findings suggest HNSCC cell radiosensitivity, NHEJ-mediated DSB repair and autophagy to be co-regulated by Keap1.

The intermediate filament synemin has been previously identified as novel regulator of cancer cell therapy resistance and DNA double strand break (DSB) repair. c-Abl tyrosine kinase is involved in both of these processes. Using PamGene technology, we performed a broad-spectrum kinase activity profiling in three-dimensionally, matrix grown head and neck cancer cell cultures. Upon synemin silencing, we identified 86 deactivated tyrosine kinases, including c-Abl, in irradiated HNSCC cells. c-Abl hyperphosphorylations on tyrosine (Y) 412 and threonine (T) 735 upon irradiation were significantly reduced after synemin inhibition prompting us to hypothesize that c-Abl tyrosine kinase is an important signaling component of the synemin-mediated radioresistance pathway. Simultaneous targeting of synemin and c-Abl resulted in similar radiosensitization and DSB repair compared with single synemin depletion suggesting synemin as an upstream regulator of c-Abl. Immunoprecipitation assays revealed a protein complex formation between synemin and c-Abl pre- and post-irradiation. Upon pharmacological inhibition of ATM, synemin/c-Abl protein-protein interactions were disrupted implying synemin function to depend on ATM kinase activity. Moreover, deletion of the ∆SH2 domain in c-Abl demonstrated a decrease in interaction indicating the dependency of the protein-protein interaction on this domain. Mechanistically, impairment of DNA repair seems to be related with radiosensitization upon synemin knockdown via regulation of non-homologous end joining, independent of c-Abl function. Our data generated in more physiological 3D cancer cell culture models suggest c-Abl as further key determinant of radioresistance downstream of synemin.

Pancreatic ductal adenocarcinoma (PDAC) is a highly therapy resistant tumor entity of unmet need. Over the last decades, radiotherapy has been considered as additional treatment modality to surgery and chemotherapy. Owing to radiosensitive abdominal organs, high precision proton beam radiotherapy has been regarded superior to photon radiotherapy. To further elucidate the potential of combination therapies, we employed a more physiological 3D, matrix-based cell culture model to assess tumoroid formation capacity after photon and proton irradiation. Additionally, we investigated proton and photon irradiation-induced phosphoproteomic changes for identifying clinically exploitable targets. Here, we show that proton irradiation elicits a higher efficacy to reduce 3D PDAC tumoroid formation and a greater extent of phosphoproteome alterations compared with photon irradiation. Targeting of proteins identified in the phosphoproteome that were uniquely altered by protons or photons failed to cause radiation type-specific radiosensitization. Targeting DNA repair proteins associated with non-homologous endjoing, however, revealed a strong radiosensitizing potential independent from the radiation type. In conclusion, our findings suggest proton irradiation to be potentially more effective in PDAC than photons without additional efficacy when combined with DNA repair inhibitors.

The growing family of 2D materials led not long ago to combining different 2D layers and building artificial systems in the form of van-der-Waals heterostructures. Tailoring of heterostructure properties post-growth would greatly benefit from a modification technique with a monolayer precision. However, appropriate techniques for material modification with this precision are still missing. To achieve such control, slow highly charged ions appear ideal as they carry high amounts of potential energy, which is released rapidly upon ion neutralization at the position of the ion. The resulting potential energy deposition is thus limited to just a few atomic layers (in contrast to the kinetic energy deposition). Here, we irradiated a freestanding van-der-Waals MoS2/graphene heterostructure with 1.3 keV/amu xenon ions in high charge states of 38, which led to nm-sized pores that appear only in the MoS2 facing the ion beam, but not in graphene beneath the hole. Reversing the stacking order leaves both layers undamaged, which we attribute to the high conductivity and carrier mobility in graphene acting as a shield for the MoS2 underneath. Our main focus is here on monolayer MoS2, but we also analyzed areas with few-layer structures, and observed that the perforation is limited to the two topmost MoS2 layers, whereas deeper layers remain intact. Our results demonstrate that in addition to already being a valuable tool for materials processing, the usability of ion irradiation can be extended to mono(or bi-)layer manipulation of van-der-Waals heterostructures when also the localized potential energy deposition of highly charged ions is added to the toolbox.

As surface-only materials, freestanding 2D materials are known to have a high level of contamination—mostly in the form of hydrocarbons, water, and residuals from production and exfoliation. For well-designed experiments, it is of particular importance to develop effective clean- ing procedures, especially since standard surface science techniques are typically not applicable. We perform ion spectroscopy with highly charged ions transmitted through freestanding atomically thin materials and present two techniques to achieve clean samples, both based on thermal treatment. Ion charge exchange and energy loss are used to analyze the degree of sample contamination. We find that even after cleaning, heavily contaminated spots remain on single layer graphene. The contamination coverage, however, clusters in strand-like structures leaving large clean areas. We present a way to discriminate clean from contaminated areas with our ion beam spectroscopy if the heterogeneity of the surface is increased sufficiently enough. We expect a similar discrimination to be necessary in most other experimental techniques.

Basile et al. (Chem. Commun., 2015, 51, 5306–5309) showed that a sodium ion is sandwiched by the uranyl(VI) oxygen atoms of two 3:3 uranyl(VI)–citrate complex molecules in single-crystals. By means of NMR spectroscopy supported by DFT calculation we provide unambiguous evidence for this complex to persist in aqueous solution above a critical concentration of 3 mM uranyl citrate. Unprecedented Ca²⁺ and La³⁺ coordination by a bis-(η³-uranyl(VI)-oxo) motif advances the understanding of uranium’s aqueous chemistry. As determined from ¹⁷O NMR, Ca²⁺ and especially La³⁺ cause strong O=U=O polarization which opens up new ways for uranyl(VI)-oxygen activation and functionalization.

Coronavirus disease 2019 (COVID-19), the highly contagious illness caused by a novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has spread across the globe, becoming one of the most challenging public health crisis of our times. SARS-CoV-2 can cause severe disease associated with multiple organ damage. Cancer patients have a higher risk of SARS-CoV-2 infection and death. While the virus uses angiotensin-converting enzyme 2 (ACE2) as the primary entry receptor, the recent experimental and clinical findings suggest that some tumor markers, including CD147 (Basigin), can provide a new entry for SARS-CoV-2 infection through binding to the viral spike (S) protein. In the absence of specific viral drugs, blocking of CD147 might be a way to prevent virus invasion. Identifying other target proteins is of high importance as targeting the alternative receptors for SARS-CoV-2 might open up a promising avenue for the treatment of COVID-19 patients, including those who have cancer.

The mobility of contaminant metals in aqueous subsurface environments is largely controlled by their interaction with humic substances as colloidal constituents of Dissolved Organic Matter. Transport models for predicting carrier-bound migration are based on a competitive partitioning process between solid surface and colloids. However, it has been observed that dissociation of multivalent metals from humic complexes is a slow kinetic process, which is even more impeded with increasing time of contact. Based on findings obtained in isotope exchange experiments, the convoluted time dependence of dissociation was fully described by a complex two-site approach, integrating rate “constants” that are in turn time-dependent. Thus, this study presents the treatment of a particular phenomenon: kinetics within kinetics. The analysis showed that the inertization process does not lead to irreversible binding. Consequently, thermodynamic concepts using equilibrium constants remain applicable in speciation and transport modeling if long time frames are appropriate.

Thallium (Tl) is a dispersed trace metal showing remarkable toxicity. Various anthropogenic activities may generate Tl contamination in river sediments, posing tremendous risks to aquatic life and human health. This paper aimed to provide insight into the vertical distribution, risk assessment and source tracing of Tl and other potentially toxic elements (PTEs) (lead, cadmium, zinc and copper) in three representative sediment cores from a riverine catchment impacted by multiple anthropogenic activities (such as steel-making and Pb-Zn smelting). The results showed high accumulations of Tl combined with associated PTEs in the depth profiles. Calculations according to three risk assessment methods by enrichment factor (EF), geoaccumulation index (I_geo) and the potential ecological risk index (PERI) all indicated a significant contamination by Tl in all the sediments. Furthermore, lead isotopes were analyzed to fingerprint the contamination sources and to calculate their quantitative contributions to the sediments using the IsoSource software. The results indicated that a steel-making plant was the most important contamination source (~56%), followed by a Pb-Zn smelter (~20%). The natural parental bedrock was found to contribute ~24%. The findings highlight the importance of including multiple anthropogenic sources for quantitative fingerprinting of Tl and related metals by the lead isotopic approach in complicated environmental systems.

The ultrafast dynamics of magnetic order in a ferromagnet are governed by the interplay between electronic, magnetic and lattice degrees of freedom. In order to obtain a microscopic understanding of ultrafast demagnetization, information on the response of all three subsystems is required. A consistent description of demagnetization and microscopic energy flow, however, is still missing. Here, we combine a femtosecond electron diffraction study of the ultrafast lattice response of nickel to laser excitation with ab initio calculations of the electron-phonon interaction and energy conserving atomistic spin dynamics simulations. Our model is in agreement with the observed lattice dynamics and previously reported electron and magnetization dynamics. Our approach reveals that the spin system is the dominating heat sink in the initial few hundreds of femtoseconds and implies a transient non-thermal state of the spins. Our results provide a clear picture of the microscopic energy flow between electronic, magnetic and lattice degrees of freedom on ultrafast timescales and constitute a foundation for theoretical descriptions of demagnetization that are consistent with the dynamics of all three subsystems.

The package provides support for geostatistical analysis of multivariate data, in particular data with restrictions, e.g. positive amounts data, compositional data, distributional data, microstructural data, as occur in Geometallurgy. It includes descriptive analysis and modelling for such data, both from a two-point Gaussian perspective and multipoint perspective, in an unified integrated approach.

We report the observation of the intersubband AC-Stark effect in a single wide GaAs/AlGaAs quantum well. In a three-level configuration, the n = 2 to n = 3 intersubband transition is resonantly pumped at 3:5 THz using a free-electron laser. The induced spectral changes are probed using THz time-domain spectroscopy with a broadband pulse extending up to 4 THz. We observe an Autler Townes splitting at the 1 -> 2 intersubband transition as well as an indication of a Mollow triplet at the 2 -> 3 transition, both evidencing the dressed states. For longer delay times, a relaxation of the hot-electron system with a time constant of around 420 ps is measured.

Background
The limited availability of proton beam therapy (PBT) requires individual treatment selection strategies that can be based on normal tissue complication probability (NTCP) models. We developed and externally validated NTCP models for common late side-effects following PBT in brain tumour patients to optimise patients’ quality of life.
Methods
Cohorts from three PBT centres (216 patients) were investigated for several physician-rated endpoints at 12 and 24 months after PBT: alopecia, dry eye syndrome, fatigue, headache, hearing and memory impairment, and optic neuropathy. Dose-volume parameters of associated normal tissues and clinical factors were used for logistic regression modelling in a development cohort. Statistically significant parameters showing high area under the receiver operating characteristic curve (AUC) values in internal cross-validation were externally validated. In addition, analyses of the pooled cohorts and of time-dependent generalised estimating equations including all patient data were performed.
Results
In the validation study, mild alopecia was related to high dose parameters to the skin [e.g. the dose to 2% of the volume (D2%)] at 12 and 24 months after PBT. Mild hearing impairment at 24 months after PBT was associated with the mean dose to the ipsilateral cochlea. Additionally, the pooled analyses revealed dose-response relations between memory impairment and intermediate to high doses to the remaining brain as well as D2% of the hippocampi. Mild fatigue at 24 months after PBT was associated with D2% to the brainstem as well as with concurrent chemotherapy. Moreover, in generalised estimating equations analysis, dry eye syndrome was associated with the mean dose to the ipsilateral lacrimal gland.
Conclusion
We developed and in part validated NTCP models for several common late side-effects following PBT in brain tumour patients. Validation studies are required for further confirmation.

COVID-19 Rapid Letter

Warm dense matter (WDM)—an extreme state with high temperatures and densities that occurse.g. in astrophysical objects—constitutes one of the most active fields in plasma physics and materials science. These conditions can be realized in the lab by shock compression or laser excitation, and the most accurate experimental diagnostics is achieved with lasers and free electron lasers which is theoretically modeled using linear response theory. Here, we present first ab initio path integral Monte Carlo results for the nonlinear density response of correlated electrons in WDM and show that for many situations of experimental relevance nonlinear effects cannot be neglected.

The application of Focused Ion Beams (FIB) has become a well-established and promising technique for patterning and prototyping on the nm-scale in research and development. Light ions in the range of m = 1 … 28 u (hydrogen to silicon) are of increasing interest due to the available high beam resolution in the nm range and their special chemical and physical behavior in the substrate. In this work helium and neon ion beams from a Helium Ion Microscope (HIM) are compared with ion beams like beryllium, lithium, boron, carbon and silicon obtained from a mass separated FIB using Liquid Metal Alloy Ion Sources (LMAIS) with respect to their imaging and milling resolution.

Particle therapy is a growing cancer treatment modality worldwide. However, there still remains a number of unanswered
questions considering differences in the biological response between particles and photons. These questions, and probing of biological mechanisms in general, necessitate experimental investigation. The “Infrastructure in Proton International Research” (INSPIRE) project was created to provide an infrastructure for European research, unify research efforts on the topic of proton and ion therapy across Europe, and to facilitate the sharing of information and resources. This work highlights the radiobiological capabilities of the INSPIRE partners, providing details of physics (available particle types and energies), biology (sample preparation and post-irradiation analysis), and researcher access (the process of applying for beam time). The collection of information reported here is designed to provide researchers both in Europe and worldwide with the tools required to select the optimal center for their research needs. We also highlight areas of redundancy in capabilities and suggest areas for future investment.

A modified phase-field model is presented to numerically study the dynamics of flowing foam in an obstructed channel. The bubbles are described as smooth deformable fields interacting with one another through a repulsive potential. A strength of the model lies in its ability to simulate foams with wide range of gas fraction. The foam motion, composed of about hundred two-dimensional gas elements, was analyzed for gas fractions ranging from 0.4 to 0.99, that is below and beyond the jamming transition. Simulations are preformed near the quasi-static limit, indicating that the bubble rearrangement in the obstructed channel is primarily driven by the soft collisions and not by the hydrodynamics. Foam compression and relaxation upstream and downstream of the obstacle are reproduced and qualitatively match previous experimental and numerical observations. Striking dynamics, such as bubbles being squeezed by their neighbors in negative flow direction, are also revealed at intermediate gas fractions.

Ongoing advances in both imaging and treatment for oncology purposes have seen a significant rise in the use of not only the individual imaging modalities, but also their combination in single systems such as PET-CT and PET-MRI when planning for advanced oncology treatment, the most demanding of which is proton therapy. This has identified issues in the availability of suitable materials upon which to support the patient undergoing imaging and treatment owing to the differing requirements for each of the techniques. Sandwich composites are often selected to solve this issue but there is little information regarding optimum materials for their cores. In this paper we present a range of materials which are suitable for such purposes and evaluate the performance for use in terms of PET signal attenuation, proton beam stopping, MRI signal shading and X-Ray CT visibility. We find that Extruded Polystyrene offers the best compromise for patient support and positioning structures across all modalities tested, allowing for significant savings in treatment planning time and delivering more efficient treatment with lower margins.

The Amyloid cascade hypothesis (ACH) for Alzheimer's disease (AD) is modeled over the whole brain tissue with a set of partial differential equations. Our results show that the amyloid plaque formation is critically dependent on the secretion rate of amyloid β(Aβ), which is proportional to the product of neural density and neural activity. Neural atrophy is similarly related to the secretion rate of Aβ. Due to a heterogeneous distribution of neural density and brain activity throughout the brain, amyloid plaque formation and neural death occurs heterogeneously in the brain. The geometry of the brain and microglia migration in the parenchyma bring more complexity into the system and result in a diverse amyloidosis and dementia pattern of different brain regions. Although the pattern of amyloidosis in the brain cortex from in-silico results is similar to experimental autopsy findings, they mismatch at the central regions of the brain, suggesting that ACH is not able to explain the whole course of AD without considering other factors, such as tau-protein aggregation or neuroinflammation.

The three-dimensional characterization of distributed particle properties in the micro- and nanometer range is essential to describe and understand highly specific separation processes in terms of selectivity and yield. Both performance measures play a decisive role in the development and improvement of modern functional materials. In this study, we mixed spherical glass particles (0.4–5.8 μm diameter) with glass fibers (diameter 10 μm, length 18–660 μm) to investigate a borderline case of maximum difference in the aspect ratio and a significant difference in the characteristic length to characterize the system over several size scales. We immobilized the particles within a wax matrix and created sample volumes suitable for computed tomographic (CT) measurements at two different magnification scales (X-ray micro- and nano-CT). Fiber diameter and length could be described well on the basis of the low-resolution micro-CT measurements on the entire sample volume. In contrast, the spherical particle system could only be described with sufficient accuracy by combining micro-CT with high-resolution nano-CT measurements on subvolumes of reduced sample size. We modeled the joint (bivariate) distribution of fiber length and diameter with a parametric copula as a basic example, which is equally suitable for more complex distributions of irregularly shaped particles. This enables us to capture the multidimensional correlation structure of particle systems with statistically representative quantities.

The coordination chemistry of Cm(III) with aqueous phosphates was investigated by means of laser–induced luminescence spectroscopy and ab initio simulations.
For the first time, in addition to the presence of Cm(H2PO4)2+, the formation of Cm(H2PO4)2+ was unambiguously established from the luminescence spectroscopic data collected at various H+ concentrations (–log10[H+] = 2.52, 3.44, and 3.65), ionic strengths (0.5 – 3.0 mol∙L−1 NaClO4), and temperatures (25 – 90 °C). Complexation constants for both species were derived and extrapolated to standard conditions using the specific ion interaction theory.
The molal enthalpy ∆_R H_m^0 and molal entropy ∆_R S_m^0 of both complexation reactions were derived using the integrated van’t Hoff equation, and indicated an endothermic and entropy driven complexation. For the Cm(H2PO4)2+ complex, a more satisfactory description could be obtained when including the molal heat capacity term.
While monodentate binding of the H2PO4– ligand(s) to the central curium ion was found to be the most stable configuration for both complexes in our ab initio simulations and luminescence lifetime analyses, a different temperature–dependent coordination to hydration water molecules could be deduced from the electronic structure of the Cm(III)–phosphate complexes. More precisely, where the Cm(H2PO4)2+ complex could be shown to retain an overall coordination number of 9 over the entire investigated temperature range, a coordination change from 9 to 8 was established for the Cm(H2PO4)2+ species with increasing temperature.

Mutations that drive the stabilization of hypoxia inducible factor 2α (HIF2α) and downstream pseudohypoxic signaling are known to predispose to the development of pheochromocytomas and paragangliomas (PPGLs). However, any role of HIF2α in predisposition to metastatic disease remains unclear. To assess such a role we combined gene-manipulations in pheochromocytoma cell lines with retrospective analyses of patient data and gene expression profiling in tumor specimens. Among 425 patients with PPGLs identified with mutations in tumor-susceptibility genes, those with tumors due to activation of pseudohypoxic pathways had a higher frequency of metastatic disease than those with tumors due to activation of kinase- signaling pathways, even without inclusion of patients with mutations in SDHB (18.6% vs. 4.3% in, p<0.0001). Three out of nine (33%) of patients with gain-of-function mutations in HIF2α had metastatic disease. In cell line studies, elevated expression of HIF2α enhanced cell proliferation and led to increased migration and invasion capacity. Moreover, HIF2α expression in HIF2α-deficient cells resulted in increased cell motility, diffuse cluster formation and emergence of pseudopodia indicating changes in cell adhesion and cytoskeletal remodeling. In a mouse liver metastasis model, HIF2α enhanced the metastatic load. Transcriptomics data revealed alterations in focal adhesion and extracellular matrix-receptor interactions in HIF2α-mutated PPGLs. Our translational findings demonstrate that HIF2α supports pro-metastatic behavior in PPGLs, though other factors remain critical for subsequent transition to metastasis. We identified LAMB1 and COL4A2 as new potential therapeutic targets for HIF2α-driven PPGLs. Identified HIF2α downstream targets might open a new therapeutic window for aggressive HIF2α-expressing tumors.

Fine gas dispersion into a liquid is requested in a number of industrial applications. One way to achieve fine gas dispersion is to downsize the openings from which gas bubbles are generated. Accordingly, we have investigated the dynamics of bubble formation from submerged orifices ranging from 0.04 to 0.8 mm at a comprehensive range of gas flow rates for a system of air and deionized water. In this range of orifice size, we observe a different mechanism of bubble formation compared with millimeter-range orifices. We discuss the observations on the basis of temporal change of the bubble shape, bubble base expansion, and detachment criteria. At submillimeter orifices, the mechanism of bubble formation is highly influenced by the capillary pressure and the gas kinetic energy. The latter results in congregation of small bubbles in the vicinity of the orifice, even at very small gas flow rates. Moreover, we studied the evolution of individual forces applied to the surface of bubbles during their formation. We have found that the formation of bubbles at submillimeter orifices cannot be described with a quasi-static force balance. Finally, we present a bubbling regime map using relevant dimensionless numbers.

Removing f-elements from anthropogenically contaminated sites is a challenging, but ecologically important task. Some of these elements are not only radioactive, but also chemically toxic and can spread through various pathways in the environment. The present work investigates f-element sorption on biogenic silica, which may be a promising “green” material for remediation. Commercially available diatomaceous earth (DE) and the cleaned cell walls of the diatom species Stephanopyxis turris (S.t.) and Thalassiosira pseudonana (T.p.) are compared with artificial mesocellular foam (MCF) as porous silica reference material. Trivalent europium was chosen as model sorptive for chemically similar trivalent actinides. Accordingly, Eu(III) in concentrations of 10-3 M and 10-5 M was sorbed on the four silica materials at varying pH values. The zeta potentials of the implemented sorbents under the same conditions were determined. In addition, the sorption reaction and the aqueous speciation of Eu(III) in the (bio)silica suspensions were modeled using the Diffuse Double Layer (DDL) model. With time-resolved laser-induced fluorescence spectroscopy (TRLFS), two different uptake mechanisms can be discerned, surface adsorption and incorporation/precipitation.

Natural gases have played a significant role in different sectors of the global economy. Recent analyses have shown that the world’s gas consumption doubled over the last three decades; further growth of the gas consumption is predicted, rising to be 23%–28% of the total primary energy demand by 2030. Therefore, liquefaction of natural gases rapidly gains global importance. In this context, magnetic refrigeration emerges as a modern energy-saving technique, which is an alternative to the traditional gas-compression refrigeration. This paper is devoted to the study of the magnetocaloric effect in magnetic fields up to 10 T on a representative of the Laves phase alloys, GdNi₂, which is considered as a perspective material for liquefaction of natural gases. For a magnetic field change of 10 T, the magnetic entropy change ΔS_m≈−17 J/kg K and the adiabatic temperature change ΔT_ad ≈ 6.8 K was attained around Curie temperature T_C = 70 K. The maximal value of the adiabatic temperature change measured directly in pulsed magnetic fields up to 50 T is ΔT_ad ≈ 15 K.

The Weyl semimetal NbP exhibits a very small Fermi surface consisting of two electron and two hole pockets, whose fourfold degeneracy in k space is tied to the rotational symmetry of the underlying tetragonal crystal lattice. By applying uniaxial stress, the crystal symmetry can be reduced, which successively leads to a degeneracy lifting of the Fermi-surface pockets. This is reflected by a splitting of the Shubnikov–de Haas frequencies when the magnetic field is aligned along the c axis of the tetragonal lattice. In this study, we present the measurement of Shubnikov–de Haas oscillations of single-crystalline NbP samples under uniaxial tension, combined with state-of-the-art calculations of the electronic band structure. Our results show qualitative agreement between calculated and experimentally determined Shubnikov–de Haas frequencies, demonstrating the robustness of the band-structure calculations upon introducing strain. Furthermore, we predict a significant shift of the Weyl points with increasing uniaxial tension, allowing for an effective tuning to the Fermi level at only 0.8% of strain along the a axis.

The role of the microbial origin and environment of the discharged nanomaterials in their shape change was investigated. Here, we show that the biogenic elemental selenium nanospheres (BioSe-Nanospheres) produced under mesophilic conditions (30 °C) by Escherichia coli K-12 remain spherically when exposed to heating (55 °C for 7 days), whereas those obtained by anaerobic granular sludge transform to biogenic elemental selenium nanorods (BioSe-Nanorods). The larger quantity of proteins present in the corona of the BioSe-Nanospheres produced by E. coli K-12 are responsible for their shape stability. However, the protein corona of BioSe-Nanospheres produced by E. coli K-12 was degraded by extracellular peptidases secreted upon co-incubation with Bacillus safensis JG-B5T bacteria, which led to their transformation to BioSe-Nanorods. This study consequently demonstrates that the shape of biogenic nanomaterials depends both on their microbial origin and microbial surrounding, which increases the complexity in determining their risk assessment.

Laser ablation inductively-coupled plasma mass spectrometry and electron probe microanalysis were used to investigate the trace-element contents of sphalerite, chalcopyrite and pyrite from the Plaka Pb-Zn-Ag deposit, Lavrion, Greece. Using petrographic observations, the analytical results could be linked to the temporal evolution of the Plaka ore-forming system.
Sphalerite chemistry (Ga, Ge, In, Mn and Fe content) reliably records the temperature evolution of the system, with formation temperatures estimated by sphalerite geothermometry reproducing microthermometric results from previous fluid inclusion studies. Chalcopyrite chemistry also shows systematic variations with formation temperature, particularly for Cd, Co, Ge, In, Sn and Zn concentrations. Pyrite was only found in association with early high-temperature mineralisation, and no clear temperature trends could therefore be identified. We note, however, that its Se content is consistent with formation at the temperatures estimated from sphalerite chemistry.
In addition to these observations, comparing the results for the three investigated minerals allowed us to identify different classes of trace elements according to their temporal and spatial distribution in the ore-forming system. For instance, In concentrations appear to be highest in early high-temperature sulphide assemblages from the southern part of the deposit, while Ge concentrations are highest in late low-temperature assemblages from any part of the deposit.
These results demonstrate that the detailed study of multiple minerals in a single ore-forming system, well documented in terms of geology, paragenesis and conditions of formation, still has considerable untapped potential to provide important new insights into ore-forming processes.

Jupyter Notebooks are omnipresent in the modern scientist's and engineer's toolbox just as CUDA C++ is in accelerated computing. We present the first implementation of a CUDA C++ enabled read-eval-print-loop (REPL) that allows to interactively "script" the popular CUDA C++ runtime syntax in Notebooks. With our novel implementation, based on LLVM, Clang and CERN's C++ interpreter Cling, the modern CUDA C++ developer can work as interactively and productively as (I)Python developers while keeping all the benefits of the vast C++ computing and library ecosystem coupled with first-class performance.

Waste of electrical and electronic equipment (WEEE) is one of the fastest growing waste streams globally. Therefore, recycling of the valuable metals of this stream plays a vital role in establishing a circular economy. The smelting process of WEEE leads to significant amounts of valuable metals and rare earth elements (REEs) trapped in the slag phase. The effective manipulation of this phase transfer process necessitates detailed understanding and effective treatment to minimize these contents. Furthermore, an adequate process control to bring these metal contents into structures that make recycling economically applicable is required. Within the present study, a typical slag from a WEEE melting process is analyzed in detail. Therefore, the material is investigated with the help of X-ray computed tomography (XCT) and scanning electron microscopy (SEM)-based mineralogical analysis (MLA) to understand the typical structures and its implications for recycling. The influencing factors are discussed, and further processing opportunities are illustrated.

We present a new approach to 3-dimensional chemical imaging based on computed tomography (CT), which allows a reconstruction of the internal elemental chemistry. The method uses a conventional laboratory based CT scanner combined with a semiconductor detector (CdTe). Based on the X-ray absorption spectrum, elements in a sample can be distinguished by their K-edge energy, which is specific. Different experiments have been preformed to test the performance of the system i.e. single pure element particle measurements, element differentiation in mixtures, and mineral differentiation in a gold ore sample. The results show that the method is able to distinguish elements in the samples with K-edges in the range of 20 to 160 keV, which corresponds to an elemental range from Ag to U. Furthermore, the spectral information allows a distinction between materials, which show no variation in contrast in the reconstructed CT image.

In the present work, the dynamics of a downward gas injection into a liquid metal bath is studied using a numerical modeling approach, and validated with experimental data. As in a top-submerged-lance (TSL) smelter, gas is injected through the lance into the melt. By this means, the properties of the liquid are closer to the actual industrial process than the typically used water/glycerol–air/helium systems. The experimental activity was carried out in a quasi-2D vessel (144 x 144 x 12 mm3) filled with GaInSn, a metal alloy with eutectic at room temperature. Ar was used as the inert gas. The structure and behavior of the gas phase were visualized and quantitatively analyzed by X-ray radiography and high-speed imaging. Computational Fluid Dynamics (CFD) was applied to simulate the multiphase flow in the vessel and the Volume Of Fluid (VOF) model chosen to track the interface using a geometric reconstruction of the interface. Three different vertical lance positions were investigated, applying a gas flow rate of Qgas = 6850 cm³/min: The CFD model is able to predict the bubble detachment frequency, the average void fraction distributions, and the bubble size and hydrodynamic behavior, demonstrating its applicability to simulate such complex multiphase systems. The use of numerical models also provides a deep insight into fluid dynamics to study particular phenomena such as bubble break-up and free surface oscillations.

We create and isolate single-photon emitters with a high brightness approaching 10⁵ counts per second in commercial silicon-on-insulator (SOI) wafers. The emission occurs in the infrared spectral range with a spectrally narrow zero phonon line in the telecom O-band and shows a high photostability even after days of continuous operation. The origin of the emitters is attributed to one of the carbon-related color centers in silicon, the so-called G center, allowing purification with the ¹²C and ²⁸Si isotopes. Furthermore, we envision a concept of a highly-coherent scalable quantum photonic platform, where single-photon sources, waveguides and detectors are integrated on the same SOI chip. Our results provide a route towards the implementation of quantum processors, repeaters and sensors compatible with the present-day silicon technology.

Purpose: For locally advanced-stage non-small cell lung cancer (NSCLC), inter-fraction target motion variations during the whole time span of a fractionated treatment course are assessed in a large and representative patient cohort. The primary objective is to develop a suitable motion monitoring strategy for pencil beam scanning proton therapy (PBS-PT) treatments of NSCLC patients during free breathing. Methods: Weekly 4D computed tomography (4DCT; 41 patients) and daily 4D cone beam computed tomography (4DCBCT; 10 of 41 patients) scans were analyzed for a fully fractionated treatment course. Gross tumor volumes (GTVs) were contoured and the 3D displacement vectors of the centroid positions were compared for all scans. Furthermore, motion amplitude variations in different lung segments were statistically analyzed. The dosimetric impact of target motion variations and target motion assessment was investigated in exemplary patient cases. Results: The median observed centroid motion was 3.4 mm (range: 0.2–12.4 mm) with an average variation of 2.2 mm (range: 0.1–8.8 mm). Ten of 32 patients (31.3%) with an initial motion <5 mm increased beyond a 5-mm motion amplitude during the treatment course. Motion observed in the 4DCBCT scans deviated on average 1.5 mm (range: 0.0–6.0 mm) from the motion observed in the 4DCTs. Larger motion variations for one example patient compromised treatment plan robustness while no dosimetric influence was seen due to motion assessment biases in another example case. Conclusions: Target motion variations were investigated during the course of radiotherapy for NSCLC patients. Patients with initial GTV motion amplitudes of < 2 mm can be assumed to be stable in motion during the treatment course. For treatments of NSCLC patients who exhibit motion amplitudes of > 2 mm, 4DCBCT should be considered for motion monitoring due to substantial motion variations observed. ©2020 The Authors. Medical Physics published by Wiley Periodicals LLC on behalf of American Association of Physicists in Medicine.

The combination of aging populations with the obesity pandemic results in an alarming rise in non-communicable diseases. Here, we show that the enigmatic adenosine A2B receptor (A2B) is abundantly expressed in skeletal muscle (SKM) as well as brown adipose tissue (BAT) and might be targeted to counteract age-related muscle atrophy (sarcopenia) as well as obesity. Mice with SKM-specific deletion of A2B exhibited sarcopenia, diminished muscle strength, and reduced energy expenditure (EE), whereas pharmacological A2B activation counteracted these processes. Adipose tissue-specific ablation of A2B exacerbated age-related processes and reduced BAT EE, whereas A2B stimulation ameliorated obesity. In humans, A2B expression correlated with EE in SKM, BAT activity, and abundance of thermogenic adipocytes in white fat. Moreover, A2B agonist treatment increased EE from human adipocytes, myocytes, and muscle explants. Mechanistically, A2B forms heterodimers required for adenosine signaling. Overall, adenosine/A2B signaling links muscle and BAT and has both anti-aging and anti–obesity potential.

A profound knowledge of the two-phase cross-flow on large-scale distillation trays is pivotal to their efficient design and operation. For such trays, a novel flow profiler comprising of multiple dual-tip probes for simultaneous local conductivity measurements is proposed in this work. The profiler is applied for a DN800 air/water column simulator equipped with sieve trays. 3D distribution of liquid holdup and tracer-based liquid flow in the two-phase dispersion are assessed in high resolution. Non-uniform holdup is found along the dispersion height. Contrarily, the liquid flow is largely uniform and symmetric with respect to the tray centerline. Prior to measurements, the profiler design, electronic scheme, measurement principle and data processing schemes are described.

The report gives an overview on small-scale interface instabilities in liquid metal batteries.

Below its Neél temperature, the frustrated magnet CdCr₂O₄ exhibits an antiferromagnetic spin-spiral ground state. Such states can give rise to a sizable magnetoelectric coupling. In this report, we measure the electric polarization induced in single-crystalline CdCr₂O₄ by large applied magnetic field. Because the detection of a macroscopic polarization is hindered by the structural domains in the tetragonal spin-spiral phase, we have pioneered an alternative method of measuring polarization induced by high magnetic fields, using electrostatic force microscopy. This method enables us to measure polarization from nanoscale areas of the sample surface, as well as imaging how charge inhomogeneities change with magnetic field.

The mobility of heavy metal contaminants and radionuclides in the environment is directly controlled by their interactions with charged mineral surfaces, hence an assessment of their potential toxicity, e.g. in the context of nuclear waste disposal sites, requires understanding of sorption processes on the molecular level. Here, we investigate the sorption of a variety of rare earth elements (REE) and trivalent actinides (Am, Cm) on K-feldspar using batch sorption and column transport experiments, time-resolved laser-induced fluorescence spectroscopy (TRLFS), and a surface complexation model. Initially, a reliable pKa for K-feldspar’s surface deprotonation reaction was determined as 2.5 ± 0.02, in excellent agreement with a measured pHIEP of 2.8. Batch sorption experiments over a broad range of experimental conditions in terms of mineral grain size, pH, [M3+], ionic radius, solid/liquid ratio, ionic strength, and equilibration procedures were carried out to quantify macroscopic immobilization. Similar pH-dependent uptake behavior was found for all investigated trivalent REE and actinides. In parallel, spectroscopic investigations provided insight into surface speciation. Cm TRLFS spectra indicate the formation of three inner-sphere sorption complexes with increasing hydrolysis. Additionally, a ternary K-feldspar/Cm/silicate complex was found for pH > 10, and batch and spectroscopic data at low pH (< 4) point to small amounts of outer sphere sorption complexes. Based on TRLFS data, batch sorption, and titration data, a generic geochemical sorption model was developed, that describes sorption edges for all investigated M3+/K-feldspar systems satisfactorily. The derived stability constants for the binary sorption complexes (logK1-4 = −3.6, −7.7, −11.5, and −17.4, respectively) are in good agreement with previous studies on similar systems, and could successfully be used to reproduce literature data. The stability constants obtained for the surface complexes were included into the database for the Smart Kd-concept, which will further improve the safety assessment of potential repositories for radioactive waste.

Vacancy-solute clustering in neutron irradiated Fe-Cr alloys with various concentrations of Cr and minor solutes (Ni, Si and P) were studied by using
coincidence Doppler broadening spectroscopy and small angle neutron scattering techniques. The results from both experiments, supported by an object kinetic Monte Carlo model, show in a very consistent way the existence and formation of vacancy-CrNiSiP clusters that play detrimental role in irradiation hardening. Similar solute cluster number density of about 30 to 50 x10^16cm-3 and an average diameter of about 1 nm were estimated for all alloys containing minor solutes, irrespectively of the chromium content. In Fe9Cr ferritic and Fe9Cr ferritic/martensitic alloys, with significantly reduced concentration of minor solute elements, the main defects are vacancy clusters, with an average cluster size size of about 10 and 2 vacancies, respectively. Large concentration of alpha'-precipitates was observed in Fe14Cr(NiSiP). However, both vacancy clusters and alpha'-precipitates provide significantly less impact to hardening in comparison to vacancy-CrNiSiP clusters. The fact that vacancy clustering in Fe9Cr ferritic alloy resembles that of pure iron suggests that Cr solutes may play lesser role in irradiation hardening of ferritic alloys and steels than previously believed.

For the first time, the physiological and cellular responses of Nicotiana tabacum (BY-2) cells to uranium (U) as an abiotic stressor was studied in a multi analytic approach combining biochemical analysis, thermodynamic modeling and spectroscopic studies. It was focused on the determination of the U threshold toxicity in tobacco BY-2 cells, the influence of U on the homeostasis of micro-macro essential nutrients as well as the effect of Fe starvation on U bioassociation in cultured BY-2 cells. Our findings showed that U interferes with the homeostasis of essential elements. The interaction of U with BY-2 cells showed a time and concentration dependent kinetic. Under Fe deficiency, less U was detected in the cells compared to Fe sufficient conditions. Interestingly, blocking of Ca channels by gadolinium chloride caused a decrease in U concentration in BY-2 cells. Spectroscopic studies evidenced changes in the U speciation in the culture media with increasing exposure time under Fe sufficient and deficient conditions. Thusly, different stress response reactions related to the Fe metabolism are assumed. It is suggested that U toxicity in BY-2 cells is highly dependent on the existence of other micro-macro elements as showed by negative synergistic effects of U and Fe on the viability of cells.

The variation of the electronic structure normal to 1D defects in quasi-freestanding MoS2, grown by molecular beam epitaxy, is investigated through high resolution scanning tunneling spectroscopy at 5K. Strong upward bending of valence and conduction bands toward the line defects is found for the 4|4E mirror twin boundary and island edges but not for the 4|4P mirror twin boundary. Quantized energy levels in the valence band are observed wherever upward band bending takes place. Focusing on the common 4|4E mirror twin boundary, density functional theory calculations give an estimate of its charging, which agrees well with electrostatic modeling. We show that the line charge can also be assessed from the filling of the boundary-localized electronic band, whereby we provide a measurement of the theoretically predicted quantized polarization charge at MoS2 mirror twin boundaries. These calculations elucidate the origin of band bending and charging at these 1D defects in MoS2. The 4|4E mirror twin boundary not only impairs charge transport of electrons and holes due to band bending, but holes are additionally subject to a potential barrier, which is inferred from the independence of the quantized energy landscape on either side of the boundary.

The realization of spin gapless semiconductor (SGS) and half-metal (HM) behavior in two-dimensional (2D) transition metal (TM) dichalcogenides is highly desirable for their applications in spintronic devices. Here, using density functional theory calculations, we demonstrate that Fe, Co, Ni substitutional impurities can not only induce magnetism in MoSe2 monolayer, but also convert the semiconducting MoSe2 to SGS/HM system. We also study the effects of mechanical strain on the electronic and magnetic properties of the doped monolayer. We show that for all TM impurities we considered, the system exhibits the robust SGS/HM behavior regardless of biaxial strain values. Moreover, it is found that the magnetic properties of TM–MoSe2 can effectively be tuned under biaxial strain by controlling the spin polarization of the 3d orbitals of Fe, Co, Ni atoms. Our findings offer a new route to designing the SGS/HM properties and modulating magnetic characteristics of the TM–MoSe2 system and may also facilitate the implementation of SGS/HM behavior and realization of spintronic devices based on other 2D materials.

By combining scanning tunneling microscopy, low-energy electron diffraction, photoluminescence and Raman spectroscopy experiments with molecular dynamics simulations, a comprehensive picture of the structural and electronic response of a monolayer of MoS2 to 500 eV Xe+ irradiation is obtained. The MoS2 layer is epitaxially grown on graphene/Ir(1 1 1) and analyzed before and after irradiation in situ under ultra-high vacuum conditions. Through optimized irradiation conditions using low-energy ions with grazing trajectories, amorphization of the monolayer is induced already at low ion fluences of 1.5 × 1014 ions cm−2 and without inducing damage underneath the MoS2 layer. The crystalline-to-amorphous transformation is accompanied by changes in the electronic properties from semiconductor-to-metal and an extinction of photoluminescence. Upon thermal annealing, the re-crystallization occurs with restoration of the semiconducting properties, but residual defects prevent the recovery of photoluminescence.

Nanoplatelets (NPLs) are a remarkable class of quantum confined materials with size-dependent optical properties, which are determined by the defined thickness of the crystalline platelets. To increase the variety of species, the colloidal atomic layer deposition method is used for the preparation of increasingly thicker CdSe NPLs. By growing further crystalline layers onto the surfaces of 4 and 5 monolayers (MLs) thick NPLs, species from 6 to 13 MLs are achieved. While increasing the thickness, the heavy-hole absorption peak shifts from 513 to 652 nm, leading to a variety of NPLs for applications and further investigations. The thickness and number of MLs of the platelet species are determined by high-resolution transmission electron microscopy (HRTEM) measurements, allowing the interpretation of several contradictions present in the NPL literature. In recent years, different assumptions are published, leading to a lack of clarity in the fundamentals of this field. Regarding the ongoing scientific interest in NPLs, there is a certain need for clarification, which is provided in this study.

Organic permeable base transistors (OPBTs) are of great interest for flexible electronic circuits, as they offer very large on-current density and a record-high transition frequency. They rely on a vertical device architecture with current transport through native pinholes in a central base electrode. This study investigates the impact of pinhole density and pinhole diameter on the DC device performance in OPBTs based on experimental data and TCAD simulation results. A pinhole density of N_Pin = 54 μm⁻² and pinhole diameters around L_Pin = 15 nm are found in the devices. Simulations show that a variation of pinhole diameter and density around these numbers has only a minor impact on the DC device characteristics. A variation of the pinhole diameter and density by up to 100% lead to a deviation of less than 4% in threshold voltage, on/off current ratio, and sub-threshold slope. Hence, the fabrication of OPBTs with reliable device characteristics is possible regardless of statistical deviations in thin film formation.

Many-electron multiconfigurational ab initio calculations are combined with x-ray spectroscopy to scrutinize a popular model for electron transfer in lanthanide-doped crystals which hypothesizes that the electrons are conveyed by the conduction band of the host. Contrary to this accepted picture, our combined theoretical-experimental effort shows that the reversible electron phototransfer from Eu2+ to Sm3+ in CaF2 is direct, from metal to metal. It is theoretically predicted and experimentally verified that visible light induces the reverse electron transfer.

Guided by the working hypothesis that the Schwabe cycle of solar activity is synchronized by the 11.07 years alignment cycle of the tidally dominant planets Venus, Earth and Jupiter, we reconsider the phase diagrams of sediment accumulation rates in lake Holzmaar, and of methanesulfonate (MSA) data in the Greenland ice core GISP2, which are available for the period 10000-9000 cal. BP. Since some half-cycle phase jumps appearing in the output signals are, very likely, artifacts of applying a biologically substantiated transfer function, the underlying solar input signal with a dominant 11.04 years periodicity can be considered as mainly phase-coherent over the 1000 years period in the early Holocene. For more recent times, we show that the re-introduction of a hypothesized “lost cycle” at the beginning of the Dalton minimum would lead to a real phase jump. Similarly, by analyzing various series of 14C and 10Be data and comparing them with Schove’s historical cycle maxima, we support the existence of another “lost cycle” around 1565, also connected with a real phase jump. Viewed synoptically, our results lend greater plausibility to the starting hypothesis of a tidally synchronized solar cycle, which at times can undergo phase jumps, although the competing explanation in terms of a non-linear solar dynamo with increased coherence cannot be completely ruled out.

In this study, we investigated the interaction of U(VI) and Eu(III) with Brassica napus suspension plant cells as a model system. Concentration-dependent (0-200 µM) bioassociation experiments showed that more than 75% of U(VI) and Eu(III) were immobilized by the cells. In addition to this phenomenon, time-dependent studies for 1 to 72 h of exposure showed a multi-stage bioassociation process for cells that were exposed to 200 µM U(VI), where, after initial immobilization of U(VI) within 1 h of exposure, it was released back into culture medium starting within 24 h. A re-mobilization to this extent has not been previously observed. The MTT assay was used to correlate the bioassociation behavior of Eu and U with the cell vitality. Speciation studies by spectroscopy and in silico methods highlighted various U and Eu species over the course of exposure. We were able to observe a new U species, which emerged simultaneously with the re-mobilization of U back into solution, which we assume to be a U(VI) phosphate species. Thus, the interaction of U(VI) and Eu(III) with released plant metabolites could be concluded.

The small punch test is evaluated as a screening procedure for irradiation embrittlement of reactor pressure vessel steels. In particular, the correlation between ductile-to-brittle transition temperatures obtained from this small specimen test technique and from the standard Charpy impact test is investigated. Small punch tests and Charpy impact tests at different temperatures were performed on various steels including materials from original reactor pressure vessels in the unirradiated, neutron irradiated and annealed condition. It is demonstrated that the small punch test is a reliable and effective supportive means for the estimation of the irradiation-induced shift of the ductile-to-brittle transition temperature. It was found that a tanh-fit of the normalized small punch energy in dependence of temperature is preferable in comparison to the two-curve fit of the total small punch energy.

Despite the relevance of the Kelvin force in many physical and electrochemical systems involving magnetic species, the underlying convective flows are scarcely understood. For that purpose, we simulate a simplified rare-earth system in the presence of competing Kelvin and gravity forces. The results are experimentally validated using interferometry and microscopic particle image velocimetry. Based on the excellent agreement of numerical and experimental results, the underlying mechanism of ions' magnetic separation can be explained, which paves the way for a prospective application in rare-earth beneficiation.

Das Ziel der vorliegenden Leitlinie ist es, den Arzt bei der Indikationsstellung, der standardisierten Durchführung, der Interpretation und der Dokumentation der Befunde einer Positronen-Emissions-Tomographie/Computertomographie (PET/CT) mit PSMA-Liganden bei Patienten mit Prostatakarzinom zu unterstützen. Es werden Empfehlungen zu Patientenselektion, Bilderfassung, Interpretation und Befundung ausgesprochen sowie Limitationen der PSMA-Liganden-PET/CT präsentiert. Die Leitlinie basiert auf einer Zusammenführung wissenschaftlicher Veröffentlichungen, Empfehlungen der Autoren und evidenzbasierter Daten.

This paper deals with the improvement and validation of numerical tools for the simula-tion of design basis accidents in nuclear power plants equipped with passive safety sys-tems. Numerical models are implemented in the framework of the 1-D thermal-hydraulic system code ATHLET developed by GRS. Experimental reference data for the validation were obtained at the INKA test facility, a model of the KERENA reactor, reproducing the passive safety systems nearly at full scale.
The validation effort focuses firstly on the accuracy of the models for the single passive components, and secondly on the ability of the numerical simulation to reproduce the in-teraction of all components of the KERENA design under realistic conditions as repro-duced in the INKA test facility. Thermal-hydraulic models are presented and validated for two passive components of the KERENA reactor: the passive pressure pulse trans-mitter and the pressure-controlled flooding valve. Finally, the full model of the INKA fa-cility, including these and other passive components, is discussed and numerical results for simulations reproducing three different design basis accidents are validated by com-parison with the corresponding experimental data.

This paper presents results from a series of integral tests performed at Framatome’s INKA test facility in Karlstein (Germany) which simulates a KERENA boiling water reac-tor (BWR). The scope of the test series was on the behaviour of and interaction be-tween the different passive systems and components under the conditions of extended loss of alternating power (ELAP). These SBO-like conditions were aggravated in three out of four tests by parallel LOCA (Loss of Coolant Accident). The scenarios of all four tests fully correspond to Design Basic Conditions (DBC). They were: main steam line break, feed water line break, reactor pressure vessel (RPV) bottom leak and station blackout (SBO, non-LOCA).
In the tests, the passive systems integrated in KERENA and INKA, respectively, have fulfilled their design functions fully satisfactorily and as follows:
The Passive Pressure Pulse Transmitter (PPPT) triggered the RPV depressurization without delay. The Emergency Condenser (EC) system removed decay heat along with stored energy from the RPV to the containment. The Containment Cooling Condenser (CCC) system forwarded said power to a heat sink outside of the containment. The passive containment pressure suppression system kept the containment pressure within the design range, partially displacing surplus thermal energy from the drywell to the wetwell, in particular in the early phases after occurrence of LOCA. The passive core flooding system replenished the coolant inventory of the RPV thereby ensuring water levels in the RPV which are fully sufficient for core cooling.
Moreover, the systems have cooperated as anticipated by the designers, quietly and without perturbing each other.
Hence the test results, which are reported and discussed more in detail within this pa-per, soundly confirm the underlying design and its passive features.
Said tests were carried out as a part of the joint research project EASY (Evidence of Design Basis Accidents Mitigation solely with passive safety Systems), the overarching objective of which was the development and validation of the code system AC2 of GRS (Gesellschaft für Anlagen- und Reaktorsicherheit gGmbH).

We present comprehensive electron spin resonance (ESR) studies of in-plane oriented single crystals of α-RuCl₃, a quasi-two-dimensional material with honeycomb structure, focusing on its high-field spin dynamics. The measurements were performed in magnetic fields up to 16 T, applied along the [110] and [100] directions. Several ESR modes were detected. Combining our findings with recent inelastic neutronand Raman-scattering data, we identified most of the observed excitations. Most importantly, we show that the low-temperature ESR response beyond the boundary of the magnetically ordered region is dominated by single- and two-particle processes with magnons as elementary excitations. The peculiarities of the excitation spectrum in the vicinity of the critical field are discussed.

Late and postglacial reverse faults and seismically-induced landslides are characteristic features of deglaciated terrain in the northern Fennoscandia. The main focus of this study was to investigate the rupturing history of the reverse Vaalajärvi fault complex in Sodankylä, Finland, based on remote sensing, on-site geophysics and sedimentology in excavations trenched across the faulted terrain. In addition to the previously known NNW–SSE-trending Vaalajärvi segment, we discovered six new SW–NE-trending fault segments that probably belong to the same Vaalajärvi ‘postglacial’ fault complex. Our analysis indicate that the Vaalajärvi fault segment was triggered by stress change caused by ruptures on the surrounding SW–NE-trending reverse faults. In total, at least two to three slip events have taken place in different segments of the Vaalajärvi complex since the Early Weichselian with the most recent event(s) being postglacial in timing. By using the scaling laws of fault surface rupture length and offset and under different scenarios of which segments or systems ruptured in a single or separate event, we estimate that the Vaalajärvi complex potentially hosted an earthquake that ranged between Mw ≈ 6.7–7.0. This magnitude is comparable to the landslide-inferred magnitudes in the Vaalajärvi area.

Halogen bonding interactions in electron deficient π-scaffolds has largely been underexplored. Herein, we have studied the halogen bonding properties of arylene-imide/-diimide-based electron deficient scaffolds. We probed the influence of: scaffold size, e.g. from small phthalimide (PTMI), moderately-sized pyromelliticdiimide (PMDI) or naphthalenediimides (NDIs) to large perylenediimide (PDI); axial-group modifications; varied number of halogens, etc. on the halogen bonding and its self-assembly in a set of nine molecules. The structural modification leads to tunable optical as well as redox property. Gratifyingly, we realized single crystals of all the nine systems, which revealed Br∙∙∙O, Br∙∙∙Br or Br∙∙∙π halogen bonding interactions, with few systems capable of forming all the three-types. These interactions lead to halogen bonded rings (up to 12-membered), which propagate to form stacked 1D-, 2D- or corrugated sheets. We also identified few outliers, e.g. molecule which prefer C-H∙∙∙O hydrogen bonding over halogen bonding; or a non-centrosymmetric organization over the centrosymmetric ones. Computational studies based on Atoms in Molecules (AIM) and Natural Bond Orbital (NBO) analysis provided
further insight into the halogen bonding interactions. This study can lead to a predictive design tool-box to further explore related systems on surfaces reinforced by these weak directional forces.

The International Atomic Energy Agency (IAEA) in cooperation with the International Society for Tracer and Radiation Applications (ISTRA) promotes the international standardization of basic industrial radiotracer and radiation applications. Besides the revision and – if necessary – the update or amendment of existing ISO-standards the need for new standards in this field is analyzed and demonstrated.
A new international standard on non-destructive testing - gamma ray scanning method on process columns as a possibility to check the interior and to locate the cause of malfunction in tray and packed bed columns that are widely used in petrochemical and chemical process plants was prepared during the last three years. The final draft of this new standard was published as FDIS/ISO 23159 in June 2020.
In the field of flow rate measurements of fluids in conduits using radioactive tracers several international standards are known.

• Measurement of water flow in closed conduits (ISO 2975)
• Measurement of gas flow in conduits (ISO 4053)
• Measurement of liquid flow in open channels (ISO 9555).

Computational Fluid Dynamics (CFD) codes have reached a level of maturity, at least for single-phase applications, to be utilized in the design process of Nuclear Power Plant (NPP) components, such that advanced NPPs over the past years have increasingly utilized CFD codes in their design. A recently completed Cooperative Research Project (CRP) addressed the application of CFD codes to the process of optimizing the design of components in Pressurized Water-cooled Reactors (PWRs). Following several initiatives within the IAEA where CFD codes have been applied to situations of interest in nuclear reactor technology, this CRP aimed to contribute to a consistent application of CFD codes by establishing a common platform to assess their capabilities and level of qualification.

Eleven participant organizations from nine Member States performed simulations against four “CFD-grade” experiments performed to investigate key phenomena for CFD simulations. Two are based on test data from the ROCOM (ROssendorf COolant Mixing) facility at HZDR in Germany, and another two are based on rod-bundle experiments in the OFEL (Omni Flow Experimental Loop) facility at KAERI in Korea.

This paper outlines the objectives of the CRP, provides a description of the test facilities and experiments, and discusses selected results obtained for the four above benchmark exercises.

A novel synthetic method for chiral tricyclic tetrahydropyrroloquinolines following a protecting‐group‐directed domino reaction consisting of Michael addition and Mannich cyclization under mild reaction conditions was developed.

Ga68-labeled tracers like Ga68-PSMA or Ga68-DOTATOC play a relevant role in clinical PET, but the substantial positron range of Ga68 (mean/max range in water: 2.7/8 mm) deteriorates spatial resolution. Integration of isotope-specific resolution recovery into iterative reconstruction should therefore be considered. In our in-house PET image reconstruction – THOR – this is possible by adjusting the tube diameter in the used tube-of-response projector. We have, therefore, investigated the potential of tube diameter optimization on achievable image resolution for Ga68.

We performed measurements with a resolution phantom at three different target-to-background ratios (20:1, 10:1, 5:1) for F18 and Ga68, respectively (Philips Ingenuity-TF PET/MR). All measurements were reconstructed with the vendor reconstruction as well as with THOR using different tube diameters and voxel sizes (2mm, 4mm). Image resolution, noise level, and magnitude of Gibbs artifacts (GA) were derived. The optimal tube diameters for F18 and Ga68 were determined respectively and applied to exemplary clinical Ga68 PSMA data.

The vendor reconstruction yields a resolution (FWHM) of [6.7+/-0.2] mm for Ga68 which is ~10% worse than for F18 while THOR yielded [5.0+/-0.4] mm using the default – F18-optimized – tube size which is ~14% worse than for F18. Increasing the tube diameter in THOR by up to 30% is possible for Ga68 (but not for F18) without causing notable GAs. This improves the achieved resolution by ~8% to ~4.6 mm. This is only slightly worse than the THOR result for F18 and much better than the resolution achievable for Ga68 with the vendor reconstruction. First clinical examples also demonstrate the beneficial effects of an isotope-specific tube size, exhibiting visually superior image quality.

Our preliminary results indicate that an isotope-dependent tube diameter does improve image resolution for challenging isotopes like Ga-68 without introducing notable GAs that often plaque resolution recovery attempts.

Das Stranggießen von Stahl ist mit 96% Marktanteil das weltweit wichtigste Verfahren zur Stahlherstellung. Im Gießprozess beeinflusst das Strömungsprofil in der Kokille entscheidend die Qualität des resultierenden Stahls. Um eine möglichst optimale Strömung zu erhalten, werden Aktuatoren eingesetzt, die die Strömung kontaktlos mithilfe der Lorentzkraft beeinflussen. Diese Aktuatoren würden auch eine Regelung der Strömung ermöglichen, wenn eine geeignete Messtechnik vorhanden wäre. Allerdings messen bisher verfügbare Messtechniken für heiße Schmelzen vor allem lokal in der Nähe der Randgebiete der Strömung und sind oft in ihrer zeitlichen Auflösung limitiert. Eine neue infrage kommende Messtechnik ist die berührungslose induktive Strömungstomographie (contactless inductive flow tomography, CIFT), die aus der gemessenen strömungsinduzierten Verzerrung eines angelegten Magnetfeldes die dreidimensionale Strömung rekonstruieren kann.

In dieser Arbeit wird anhand eines 1:8-Labormodells einer Stranggusskokille und numerischen Simulationen untersucht, ob CIFT bei Anlagen mit elektromagnetischen Bremsen eingesetzt werden kann. Besondere Herausforderungen entstehen aufgrund der Verzerrung des CIFT-Anregungsmagnetfeldes durch die ferromagnetische Bremse, der großen Dynamik von 6 Größenordnungen zwischen dem Magnetfeld der Bremse und dem strömungsinduzierten Magnetfeld sowie intrinsischen Strömungsoszillationen mit einer charakteristischen Frequenz im Bereich der üblicherweise verwendeten CIFT-Anregungsfrequenzen. Es wird dargelegt, dass sich CIFT in derartigen Aufbauten einsetzen lässt, wenn (a) eine geeignete Anregungsmagnetfeldstruktur erzeugt werden kann, (b) gradiometrische Induktionsspulen als Magnetfeldsensoren eingesetzt werden und (c) die Anregungsfrequenz in einem optimalen, schmalen Bereich gewählt wird. Diese Messungen werden erst durch in dieser Arbeit angefertigte theoretische und experimentell validierte Analysen der Induktionsspulen möglich, wofür Schwerpunkte auf deren Modellierung, Design und Messunsicherheit gelegt wurden. Außerdem werden für dieses Stranggussmodell erstmals experimentelle Ergebnisse mit horizontal anstatt vertikal orientierten Anregungsmagnetfeldern präsentiert.

Um die Skalierbarkeit von CIFT in Richtung industrieller Anlagen zu demonstrieren, werden zum einen neue Rekonstruktionen in einem heißen 1:2-Labormodell einer Kokille vorgestellt. Andererseits wird die in industriellen Kokillen typischerweise aufgebrachte ferromagnetische Nickelbeschichtung und ihre Auswirkung auf CIFT mit numerischen Simulationen quantifiziert. Diese Beschichtung stellt aufgrund ihrer zeitlich und räumlich schwankenden Permeabilität eines der größten Hindernisse für die Anwendung von CIFT im industriellen Stahlguss dar. Für dieses Szenario werden neue Anregungsgeometrien untersucht und erste Rekonstruktionen gezeigt.

In general, magnetism and superconductivity are antagonistic to each other. However, there are several families of superconductors in which superconductivity coexists with magnetism, and a few examples are known where the superconductivity itself induces spontaneous magnetism. The best known of these compounds are Sr2RuO4 and some non-centrosymmetric superconductors. Here, we report the finding of a narrow dome of an s + is' superconducting phase with apparent broken time-reversal symmetry (BTRS) inside the broad s-wave superconducting region of the centrosymmetric multiband superconductor Ba1−xKxFe2As2 (0.7 ≲ x ≲ 0.85). We observe spontaneous magnetic fields inside this dome using the muon spin relaxation (μSR) technique. Furthermore, our detailed specific heat study reveals that the BTRS dome appears very close to a change in the topology of the Fermi surface. With this, we experimentally demonstrate the likely emergence of a novel quantum state due to topological changes of the electronic system

With the rapid development of short-pulse intense laser sources, studies of matter under extreme irradiation conditions enter further unexplored regimes. In addition, an application of X-ray Free-Electron Lasers (XFELs) delivering intense femtosecond X-ray pulses, allows to investigate sample evolution in IR pump - X-ray probe experiments with an unprecedented time resolution. Here we present a detailed study of the periodic plasma created from the colloidal crystal. Both experimental data and theory modeling show that the periodicity in the sample survives to a large extent the extreme excitation and shock wave propagation inside the colloidal crystal. This feature enables probing the excited crystal, using the powerful Bragg peak analysis, in contrast to the conventional studies of dense plasma created from bulk samples for which probing with Bragg diffraction technique is not possible. X-ray diffraction measurements of excited colloidal crystals may then lead towards a better understanding of matter phase transitions under extreme irradiation conditions.

Wastewater treatment is one of the main end-of-life scenarios, as well as a possible reentry point into the environment, for anthropogenic nanoparticles (NP). These can be released from consumer products such as sunscreen or antibacterial clothing, from health-related applications or from manufacturing processes such as the use of polishing materials (nCeO2) or paints (nTiO2). The use of NP has dramatically increased over recent years and initial studies have examined the possibility of toxic or environmentally hazardous effects of these particles, as well as their behavior when released. This study focuses on the fate of nTiO2 and nCeO2 during the wastewater treatment process using lab scale wastewater treatment systems to simulate the NP mass flow in the wastewater treatment process. The feasibility of single particle mass spectroscopy (sp-ICP-MS) was tested to determine the NP load. The results show that nTiO2 and nCeO2 are adsorbed to at least 90 percent of the sludge. Furthermore, the results indicate that there are processes during the passage of the treatment system that lead to a modification of the NP shape in the effluent, as NP are observed to be partially smaller in effluent than in the added solution. This observation was made particularly for nCeO2 and might be due to dissolution processes or sedimentation of larger particles during the passage of the treatment system.

Coupling effects among spin, charge, and lattice in a strongly correlated system are critical for next generation spintronic and data storage devices. However, the complex effects are elusive and difficult to distinguish their contributions to polarization modulation. Here we tailored the polarization by co-doping of non-magnetic Y and Eu at A-sites in DyMn2O5. The structure, specific heat, magnetism, and ferroelectricity of the polycrystalline Dy1-x(Eu0.24Y0.76)xMn2O5 ceramics were comprehensively explored. Interestingly, the co-doping does not cause lattice distortion of DyMn2O5, and all the ceramics are orthorhombic structures, while the independent Dy3+ spin order and the Dy3+-Mn3+ coupling can be suppressed. With increasing the co-doping content x, the spins related properties associated with the Dy3+-Mn4+-Dy3+ sub-lattice are progressively inhibited, while they keep less disturbance in the Mn3+-Mn4+-Mn3+ block. Moreover, the spin coupling of Dy3+-Mn3+ ions is stronger again the magnetic field than that of Dy3+-Mn3+. Our results enhance the understanding of ferrielectricity in DyMn2O5, and provide a method for controlling the polarization in the multiferroic manganite coexisting 3d and 4f elements.

The distortion of the atomic structure around In and Cu atoms in sphalerite ZnS was explored by reverse Monte Carlo (RMC) method applied to the Extended x-ray absorption fine structure (EXAFS) interpretation. Parameters of the local atomic structure (interatomic distances) around dopants in synthetic In- and In-Cu-bearing sphalerites were determined by fitting In and Cu K-edge EXAFS spectra using evolutionary algorithm (EA) of the RMC method. These data were complemented with quantum chemical Density Functional Theory (DFT) calculations and theoretical modeling of XANES spectra. The RMC-EXAFS method showed that the three coordination shells of In-bearing sphalerite are characterized by almost symmetrical Gaussian type peaks, which shapes are close to the one of pure sphalerite. This shape of the peaks is characteristic of symmetrical undisturbed structural environment of In in the sphalerite solid solution which is formed via the charge compensation schemes 3Zn2+↔2In3++□, where □ is a Zn vacancy. However, in case of (In,Cu)-bearing sphalerites formation of solid solution state follows the charge compensation scheme 2Zn2+↔Cu++In3+. In this case some splitting of the RDF peaks are observed, the splitting rate correlates with impurities concentrations. In contrast to In, the local atomic structure around Cu is not symmetric. The 2nd coordination shell around Cu (which consists of 12 metal atoms) can be described by three distinct Gaussian contributions. This splitting of interatomic distances in the 2nd coordination shell points out on the significant distortion of the ZnS crystal structure around Cu. The theoretical calculation of Cu K-edge XANES based on the distorted structural environment near Cu provides better agreement with the experiment than the symmetrical atomic model. According to our DFT calculations, considerable splitting of the 2nd coordination shell (up to 0.1 Å for Cu) occurs in the case of close positions of the impurity atoms or the Zn vacancy. The DFT calculations showed that the geometries with the close arrangement (clustering) of the impurities – In and Cu atoms, or the In atom and a vacancy, are energetically more favorable than the random distribution of the defects. However, as no heavy In atoms were detected in the 2nd shell of Cu, and the 2nd shell of In is almost undisturbed, we conclude that the defects are distributed randomly (or at least not close to each other). The disagreement of RMC-EXAFS fittings with results of DFT calculations, according to which the closest arrangement of dopants is the most stable configuration, can be explained by the presence of other defects of the sphalerite crystal lattice which were not considered in the DFT calculations.

The German software tool ATHLET (Analysis of THermohydraulics of Leaks and Transients) is continuously being developed for the simulation of the nuclear power plant behaviour in the event of transients and accidents. The focus of a current joint research project named „ATHLET Modul Zinkborat“ (AZora) is the development and validation of an ATHLET module on the basis of the current state of research on chemical long-term effects according to PWR LOCA. The module is intended to simulate thermohydraulic effects of zinc borate precipitations in the reactor core originating from long-term corrosion processes in the reactor sump during sump recirculation operation after postulated loss-of-coolant accidents in PWR. To develop and validate the sub-models, generic experiments at lab-scale as well as at semi-technical scale are planned to be carried out in unique test facilities. The structure of the module as well as the experimental strategies and the related facilities are described in the article.

In this study, SnO2(110), SnO2(100) as well as SnO2(001) were investigated by using direct force measurements. The high-resolution force spectroscopy measurements were conducted between a silica sphere and sample surfaces in 1 mM KCl between pH 3.1 and 6.2 using colloidal probe atomic force microscopy (cp-AFM- hydrophilic). Dissimilar interactions were detected on different oriented surface. The pH values where the force switched from positive to negative can be clearly distinguished and be ordered as SnO2 (100) < SnO2 (001) ≈SnO2 (110). This observation implies that there is a difference in surface properties between the three orientations. However, no clear interpretation can be made by fitting of the interaction forces in the framework of the Derjaguin-Landau-Verwey-Overbeck (DLVO) theory.1,2
To study the implication of crystallographic orientation to surfactant adsorption, we used Aerosol® 22 (sulfosuccinamate) as anionic collector for cassiterite flotation to functionalize the different samples at pH 3. The contact angle measurements, the topography visualizations by AFM as well as the force measurement using cp-AFM with hydrophobized spheres (cp-AFM-hydrophobized) have shown that the adsorption of Aerosol® 22 followed the range of SnO2(110) > SnO2(100) > SnO2(001) in the concentration from 1x10-6 M to 1x10-4 M.

The mid-term report gives an overview on S. Bénards work at HZDR concerning local short-circuits in liquid metal batteries.

Die vorliegende Arbeit beschäftigt sich mit der dreidimensionalen und mehrphasigen CFD-Simulation von PEM-Brennstoffzellen. Dabei wird die Validierung eines in OpenFOAM implementierten Modells zur Gesamtzellensimulation anhand von drei, von verschiedenen Forschungsgruppen vorgestellten, Experimenten durchgeführt.
Aufbauend auf der Modellvalidierung wird die Anwendbarkeit des Modells auf eine luft-atmende Brennstoffzelle überprüft. In diesem Zusammenhang wird der Einfluss der Orientierung auf die Transportprozesse in einer luftatmenden Brennstoffzelle mit zylindrischer Form untersucht. Dafür wird sowohl die Brennstoffzelle, als auch deren Umgebung beachtet. Die bei variierender Orientierung auftretenden Unterschiede von Naturkonvektion, Temperatur und Massenverteilung von Wasser und Sauerstoff werden dargestellt und diskutiert. Zusätzlich wird auf die Grenzen des verwendeten Modells und mögliche Verbesserungen hingewiesen.

A Zr₃(Al_0.9Si_0.1)C₂ MAX phase-based ceramic with 22 wt.% ZrC and 10 wt.% Zr₅Si₃ has been irradiated with 52 MeV I⁹⁺ ions at room temperature, achieving a maximum dose of 8 displacements per atom (dpa). The response of this MAX phase-rich material to irradiation has been studied using scanning electron microscopy, transmission electron microscopy and X-ray diffraction techniques. Post-irradiation examination of the material revealed a number of crystalline changes to the MAX phase. At low doses, Zr₃(Al_0.9Si_0.1)C₂ maintained a high degree of crystallinity, while at the highest doses, its degree of crystallinity was reduced significantly. A number of radiation-induced phase transformations were observed, including the decomposition of Zr₃(Al_0.9Si_0.1)C₂ into ZrC and other phases, and the formation of β-Zr₃(Al,Si)C₂, a MAX phase with a rearranged stacking sequence. Microstructural examination revealed that the majority of the extended defects in Zr₃(Al_0.9Si_0.1)C₂ lie in the (0001) basal planes. Analysis of X-ray diffraction profiles after heat treating the 8 dpa-irradiated material for 1 h at 300 °C and at 600 °C showed that there were only subtle changes to the profiles relative to that of the 8 dpa-irradiated material which had not been heat treated. Overall, the experimental results of this study show that the Zr₃(Al_0.9Si_0.1)C₂ MAX phase responds less well to irradiation relative to other MAX phases irradiated with high energy heavy ions at room temperature.

Thermodynamic properties, ³¹P nuclear magnetic resonance (NMR) measurements, and density-functional band-structure calculations for ε-LiVOPO₄ are reported. This quantum magnet features a singlet ground state and comprises two types of alternating spin-1/2 chains that manifest themselves by the double maxima in the susceptibility and magnetic specific heat, and by the two-step magnetization process with an intermediate 1/2-plateau. From thermodynamic data and band-structure calculations, we estimate the leading couplings of J₁ ≃ 20 K and J₂ ≃ 60 K and the alternation ratios of α₁ = J’₁/J₁ ≃ 0.6 and α₂ = J’₂/J₂ ≃ 0.3 within the two chains, respectively. The zero-field spin gap Δ₀/kB ≃ 7.3 K probed by thermodynamic and NMR measurements is caused by the J₁-J’₁ spin chains and can be closed in the applied field of μ₀H_c1 ≃ 5.6 T, giving rise to a field-induced long-range order. The NMR data reveal predominant three-dimensional spin-spin correlations at low temperatures. Field-induced magnetic ordering transition observed above H_c1 is attributed to the Bose-Einstein condensation of triplons in the sublattice formed by the J₁-J’₁ chains with weaker exchange couplings.

Sigma represent attractive targets for the development of potential agents for the treatment of neurodegenerative disorders. In search of multitarget small molecules (MSMs) against Morbus Alzheimer and related diseases, we have discovered that 6-(4-(piperidin-1-yl)butoxy)-4H-chromen-4-one (7), a previously identified MSM with potent dual-target activities against acetylcholinesterase and monoamine oxidase B, exhibited S1/S2 receptor modulatory activity. A further chromenone, 6-((5-morpholinopentyl)oxy)-4H-chromen-4-one (12), was identified to be almost equipotent to S1RA, an established 1 receptor antagonist.

Strontium substituted apatite-(CaF)-gelatin composites have been synthesized within a gelatin gel using the dou-ble diffusion technique. All experimental parameters were kept constant while systematically varying the strontium/ calcium molar ratio in solution. The effect of the presence of strontium ions in the growth solution on composition, morphogenesis and morphology as well as pyroelectric properties of synthetic aggregates was systemically analyzed. It was shown that stron-tium ions significantly inhibit the growth process of composite aggregates and increase growth anisotropy along [0001], which were also confirmed and explained by molecular dynamic simulations. Furthermore, it was observed the promotion of the crystal branching processes and spherulite formation. Pyroelectric microscopy (SPEM) measurements on mixed substi-tuted apatite-(CaSrF)-gelatin composite aggregates showed an increase in polar properties, suggesting a lowering of the crys-tal symmetry. This was verified by Rietveld refinement of synchrotron pXRD, which revealed the non-centrosymmetric P63apatite crystal structure. These data could shed new light on understanding piezoelectric and pyroelectric properties of apa-tite based biological hard tissues.

ROBL-II provides four different experimental stations to investigate actinide and other alpha- and beta-emitting radionuclides at the new EBS storage ring of ESRF within an energy range of 3 to 35 keV. The XAFS station consists of a highly automatized, high sample throughput installation in a glovebox, to measure EXAFS and conventional XANES of samples routinely at temperatures down to 10 K, and with a detection limit in the sub-ppm range. The XES station with its 5 bent-crystal analyzer, Johann-type setup with Rowland circles of 1.0 and 0.5 m radii provides high-energy resolution fluorescence detection (HERFD) for XANES, XES, and RIXS measurements, covering both actinide L and M edges together with other elements accessible in the 3 to 20 keV energy range. The 6-circle heavy duty goniometer of XRD-1 is equipped for both high-resolution powder diffraction as well as surface-sensitive CTR and RAXR techniques. Single crystal diffraction, powder diffraction with high temporal resolution, as well as X-ray tomography experiments can be performed at a Pilatus 2M detector stage. Elaborate radioprotection features enable a safe and easy exchange of samples between the four different stations to allow the combination of several methods for an unprecedented level of information on radioactive samples for both fundamental and applied actinide and environmental research.

The helium ion microscope (HIM) is an instrument for high-resolution imaging, nanofabrication, composition analysis, and material modification at the nanometer scale [1]. The npSCOPE instrument is a unique HIM prototype with three special add-ons, namely: secondary ion mass spectroscopy (SIMS), cryo-microscopy, and scanning transmission helium ion microscopy (STHIM).
In this work, we focus on STHIM. Our STHIM detection system is based on a position- and time-sensitive detector comprising a microchannel plate and a delay line readout structure. A dedicated software interface for data acquisition and post-processing allows the reconstruction of images for selected scattering directions, and the visualization of different contrast regimes for a given sample. Using STHIM, we analyzed material contrast for layered films of various thicknesses and materials. Channeling contrast in transmission for poly- and single-crystalline materials is also detected. In the case of biological samples, STHIM provides a way of identifying sub-surfaces structures that can help to localize nanomaterials for toxicology studies, as shown in Figure 1.

The European Commission organises every year, in cooperation with the Group of Experts referred to in Article 31 of the Euratom Treaty, a scientific seminar on emerging issues in radiation protection – generally addressing new research findings with potential policy and/or regulatory implications. Leading scientists are invited to present the status of scientific knowledge in the selected topic.
Based on the outcome of the scientific seminar, the Group of Experts referred to in Article 31 of the Euratom Treaty may recommend research, regulatory or legislative initiatives. The European Commission takes into account the conclusions of the Experts when setting up its radiation protection programme. The Experts' conclusions are valuable input to the process of reviewing and potentially revising European radiation protection legislation.

Solute transport in unsaturated porous materials is a complex pro-cess, which exhibits some distinct features differentiating it fromtransport under saturated conditions. These features emerge mostlydue to the different transport time scales at different regions of theflow network, which can be classified into flowing and stagnantregions, predominantly controlled by advection and diffusion, re-spectively. Under unsaturated conditions, the solute breakthroughcurves show early arrivals and very long tails, and this type of trans-port is usually referred to as non-Fickian. This is the first studywhich directly characterise transport through an unsaturated porousmedium in three spatial dimensions at the resolution of 3.25μm andthe time resolution of 6s. Using advanced high-speed, high spa-tial resolution, synchrotron-based X-Ray Computed Microtomogra-phy (sCT) we obtained the first detailed information on solute trans-port through a glass-bead packing at different saturations. A largeexperimental dataset (>50TB) was produced, while imaging the evo-lution of the solute concentration with time at any given point withinthe field of view. We show that the fluids’ topology has a critical sig-nature on the non-Fickian transport, which has not been addressedin the theories of transport through unsaturated porous media. Wedemonstrate that the "fully-mixing" assumption at pore scale is notvalid, due to the significant impact of the no-slip boundary of thesolid walls. Results demonstrate that dispersivity, as a major trans-port parameter, is changing with saturation, being two-fold larger atsmaller saturations compared to that at high saturations.

This paper demonstrates the potential of a new 3D imaging technique, Spectral Computed To-mography (Sp-CT), to identify heavy elements inside materials, which can be used to classify mineral phases. The method combines the total X-ray transmission measured by a normal pol-ychromatic X-ray detector, and the transmitted X-ray energy spectrum measured by a detector that discriminates between X-rays with energies of about 1.1 keV resolution. Analysis of the en-ergy spectrum allows to identify sudden changes of transmission at k-edge energies that are specific of each element. The additional information about the elements in a phase improves the classification of mineral phases from grey-scale 3D images that would be otherwise difficult due to artefacts or to the lack of contrast between phases. The ability to identify the elements inside the minerals that compose ore particles and rocks is crucial to broaden the application of 3D imaging in Earth sciences research and mineral process engineering, which will represent an important complement to traditional 2D imaging mineral characterization methods. In this pa-per, the first applications of sp-CT to classify mineral phases are showcased and the limitations and further developments are discussed.

Using Langevin dynamics simulations, we investigate the self-assembly of magnetic nanogels in the presence of applied magnetic fields of moderate strength. We find that even weak fields lead to drastic changes in the structure factors of both, the embedded magnetic nanoparticles and of whole nanogel particles. Nanogels assemble by uniting magnetic particle clusters forming inter-gel bridges. At zero field the average amount of such bridges for a pair of nanogels is close to one, whereas even for weak fields it fastly doubles. Rapid growth of cluster size at low values of the applied field is followed by a broad region of slow increase, caused by the mechanical constraints imposed the polymer matrix. The influence of the latter manifests itself in both, the slow growth of the magnetisation curve at intermediate fields and the slow decay of the total Zeeman energy.

“Active matter” refers to a class of out-of-equilibrium systems whose ability to transform environmental energy to kinetic energy is sought after in multiple fields of science and at very different length scales. At microscopic scales, an important challenge lies in overpowering the particles reorientation due to thermal fluctuations, especially in nano-sized systems, to create non-random, directed motion, needed for a wide range of possible applications. In this article, we employ molecular dynamics simulations to show that the diffusion of a self-propelling dipolar nanocube can be enhanced in a pre-defined direction with the help of a moderately strong applied magnetic field, overruling the effect of the thermal fluctuations. Furthermore, we show that the direction of diffusion is given by the orientation of the net internal magnetisation of the cube. This can be used to determine experimentally the latter in synthetically crafted active cobalt ferrite nanocubes.

FORCs (first-order reversal curves) diagrams prove to be an efficient experimental technique to investigate magnetic interactions in complex systems. In experiments, as a rule, it is difficult to relate actual microstructural changes to the evolution of FORCs diagrams. Here, using Molecular Dynamics simulations, we calculate FORCs for two simple models of a magnetic elastomer. The simplicity of these models allows to relate directly both, the rigidity of the matrix and the magnetoelastic coupling to the shape and intensity of FORCs diagrams.

Our ongoing research addresses, by means of experiments and computer simulations, the aggregation process that takes place in a shaken granular mixture of glass and magnetized ferrous alloy beads when the shaking amplitude is suddenly decreased. After this quenching, the magnetized beads form a transient network that coarsens in time into compact clusters, following a viscoelastic phase separation. Here we focus on the quasi-two-dimensional case, analyzing in computer simulations the effects of a magnetic field parallel to the system plane. Our results evidence that the field drastically changes the structure of the forming network: chains and elongated clusters parallel to the field are favored whereas perpendicular connecting structures tend to be suppressed, leading to the unknotting of the networks which are observed at zero field. Importantly, we found that moderate field strengths lead to the formation of larger clusters at intermediate time intervals than in the case of weak and strong fields. Moreover, the latter tend to limit the overall growth of the clusters at longer time scales. These results may be relevant in different systems governed by similar magnetically driven aggregation processes as, for example, in the formation of iron-rich planetesimals in protoplanetary discs or for magnetic separation systems.

Diverse polymer crosslinking techniques allow the synthesis of linear polymer-like structures whose monomers are colloidal particles. In the case where all or part of these colloidal particles are magnetic, one can control the behaviour of these supracolloidal polymers, known as magnetic filaments (MFs), by applied magnetic fields. However, the response of MFs strongly depends on the crosslinking procedure. In the present study, we employ Langevin dynamics simulations to investigate the influence of the type of crosslinking and the distribution of magnetic particles within MFs on their response to an external magnetic field. We found that if the rotation of the dipole moment of particles is not coupled to the backbone of the filament, the impact of the magnetic content is strongly decreased.

Magnetic nanogels represent a cutting edge of magnetic soft matter research due to their numerous potential applications. Here, using Langevin dynamics simulations, we analyse the influence of magnetic nanogel concentration and embedded magnetic particle interactions on the self-assembly of magnetic nanogels at zero field. For this, we calculated radial distribution functions and structure factors for nanogels and magnetic particles within them. We found that, in comparison to suspensions of free magnetic nanoparticles, where the self-assembly is already observed if the interparticle interaction strength exceeds the thermal fluctuations by approximately a factor of three, self-assembly of magnetic nanogels only takes place by increasing such ratio above six. This magnetic nanogel self-assembly is realised by means of favourable close contacts between magnetic nanoparticles from different nanogels. It turns out that for high values of interparticle interactions, corresponding to the formation of internal rings in isolated nanogels, in their suspensions larger magnetic particle clusters with lower elastic penalty can be formed by involving different nanogels. Finally, we show that when the self-assembly of these nanogels takes place, it has a drastic effect on the structural properties even if the volume fraction of magnetic nanoparticles is low.

Unlike Stockmayer fluids, that prove to undergo gas-liquid transition on cooling, the system of dipolar hard or soft spheres without any additional central attraction so far has not been shown to have a critical point. Instead, in the latter, one observes diverse self-assembly scenarios. Crosslinking dipolar soft spheres into supracolloidal magnetic polymer-like structures (SMPs) changes the self-assembly behaviour. Moreover, aggregation in systems of SMPs strongly depends on the constituent topology. For Y- and X-shaped SMPs, under the same conditions in which dipolar hard spheres would form chains, the formation of very large loose gel-like clusters was observed (E. Novak et al., J. Mol. Liq. 271, 631 (2018)). In this work, using molecular dynamics simulations, we investigate the self-assembly in suspensions of four topologically different SMPs --chains, rings, X and Y-- whose monomers interact via Stockmayer potential. As expected, compact drop-like clusters are formed by SMPs in all cases if the central isotropic attraction is introduced, however, their shape and internal structure turn out to depend on the SMPs topology.

Nanoparticle adsorption to substrates pose a unique challenge to understand uptake mechanisms as it involves the organization of complex cytoskeletal components by cells to perform endocytosis/phagocytosis. In particular, it is not well‐understood from a cell mechanics perspective how the adhesion of particles on substrate will influence the ease of material clearance. By using a particle model, key contributing factors underlying cell adhesion on nonporous silica particle surfaces, migration and engulfment, are simulated and studied. Following a 24 h incubation period, monocyte‐derived macrophages and A549 epithelial cells are able to adhere and remove particles in their local vicinity through induction of adhesive pulling arise from cell traction forces and phagocytic/endocytic mechanisms, in a size‐dependent manner. It is observed that such particle‐decorated surfaces can be used to address the influence of surface topography on cell behavior. Substrates which presented 480 nm silica particles are able to induce greater development and maturation of focal adhesions, which play an important role in cellular mechanoregulation. Moreover, under a chemotactic influence, in the presence of 30% fetal bovine serum, macrophages are able to uptake the particles and be directed to translocate along a concentration gradient, indicating that local mechanical effects do not substantially impair normal physiological functions.