Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

Purpose & Objective
A clinical study (PRIMA) regarding the potential of range verification in proton therapy by prompt-gamma imaging (PGI) is carried out at our institution. As a step towards the automatic evaluation of the measured PGI data, we present an approach to detect anatomical changes in prostate cancer patients from realistically simulated PGI data using convolutional neural networks (CNNs).

Materials & Methods
In-room control CTs (cCTs) were acquired in treatment position before monitoring 146 field deliveries of 10 hypo-fractioned (3Gy/fraction) prostate cancer patients with a PGI slit camera (range: 8-18 fields/patient). After manual CT registration and dose recalculation, spot-wise shifts of integrated depth-dose (IDD) profiles between cCTs and planning CTs were extracted at the 80% distal falloff position and used for ground-truth classification. Treatment fields were considered to be affected by relevant anatomical changes of the patient if >0.1% of all spots (with at least 0.1% of the total monitor units per field) had absolute IDD shifts above 5 mm. These parameters lead to a field-wise IDD ground-truth classification in optimal agreement with a prior manual field-wise classification based on dose difference maps.
Based on the cCTs, we simulated realistic PGI profiles, including Poisson noise and a positioning uncertainty of the PGI slit camera, and extracted spot-wise range shifts by comparison with the expected reference profiles for the planning CT. Spots with reliable PGI information (inside field-of-view and >5E7 protons), were considered with their Bragg peak position for generating two independent 3D spatial maps of 161616 voxels (0.740.740.66 cm3): (1) The PGI-determined range shift in each voxel is the weighted average taking the spot-wise proton number into account. (2) The proton number in each voxel is summed over all respective spots and normalized per field (Fig. 1).
With these maps and the IDD classification, 3D-CNNs (6 convolutional & 2 downsampling layers) were trained using patient-wise 10-fold cross-validation on the binary task to detect anatomical changes.

Results
The CNNs achieved a mean training and validation accuracy of 0.85 (range: 0.77-0.91) and 0.83 (0.70-0.93), respectively (Fig. 2). Based on the validation results, anatomical changes were detected with a sensitivity of 0.88 and a specificity of 0.76.

Conclusion
Our work shows that CNNs can reliably detect anatomical changes in prostate cancer patients from realistically simulated PGI data of clinical irradiations. While a validation on measured PGI data is the next step, this study highlights the potential of an automatic interpretation of PGI data, which is highly desired for routine clinical application and required for the inclusion of PGI in an automated feedback loop for online adaptive proton therapy.

Motion sensing is the primary task in numerous disciplines including industrial robotics, prosthetics, virtual and augmented reality appliances. In rigid electronics, rotations, displacements and vibrations are typically monitored using magnetic field sensors prepared on flat and rigid substrates. Extending 2D structures into 3D space relying on the flexible and printed electronics approaches allows to enrich conventional or to launch novel functionalities of spintronic-based devices by tailoring geometrical curvature and 3D shape. We developed shapeable magnetoelectronics [1] – namely, flexible, stretchable [2] and even printable [3] skin-conformal magnetosensitive elements. The technology platform relies on high-performance magnetoresistive and Hall effect sensors fabricated on ultrathin polymeric foils based on thin film technologies or printing methods. These mechanically shapeable magnetosensitive elements enable touchless interactivity with our surroundings based on the interaction with magnetic fields, which is relevant for smart skins, soft robotics and human-machine interfaces. With these activities, we extended the use of high quality magnetic thin films to new research and technology fields. This topic is gaining visibility in the interdisciplinary community of physicists, chemists, mechanical and electrical engineers working on the fabrication of 3D shaped magnetic functional membranes, develops methods for their characterisation and theoretical frameworks for their description as well as puts forth concepts for the technological implementation of shapeable magnetoelectronics in different application fields. Here, we will review technological platforms allowing to realize mechanically imperceptible electronic skins for interactive electronics, which enable perception of the geomagnetic field, but also enable sensitivities down to ultra-small fields of sub-50 nT. These devices allow humans to orient with respect to earth’s magnetic field ubiquitously. Furthermore, biomagnetic orientation enables novel interactivity concepts for virtual and augmented reality applications. We showcase this by realizing touchless control of virtual units in a game using omnidirectional magnetosensitive skins [2]. This concept was further extended by demonstrating a flexible magnetic microelectromechanical platform (m-MEMS), which is able to transduce both tactile (via mechanical pressure) and touchless (via magnetic field) stimulations simultaneously and discriminate them in real time [4]. This is crucial for smart home applications, interactive electronics, human-machine interfaces, but also for the realization of smart soft robotics with highly conformal integrated feedback system [5] as well as in medicine for physicians and surgeons. In 2019, we brought these research activities to the next level in the frame of the Helmholtz Innovation Lab FlexiSens. FlexiSens bridges fundamental and application-oriented activities with the focus on the transfer of the thin film fabricated sensor technologies for flexible and printable electronics to the market. For this purpose, together with Scia Systems GmbH, we establish a 300 mm grade production line (thin film deposition, lithography, chemical processing of 300 mm wafers) to bring the our sensor technologies to the industry-relevant scale. Flexible magnetic field sensors are offered to industry partners either directly via the HZDR or via the company HZDR Innovation GmbH and already bring financial benefit to the group. The fundamental and application-oriented aspects of this technology will be discussed in the presentation.

[1] D. Makarov, M. Melzer, D. Karnaushenko, O. G. Schmidt, Applied Physics Reviews, 2016, 3, 011101.
[2] G. S. Cañón Bermúdez, H. Fuchs, L. Bischoff, J. Fassbender, D. Makarov, Nature Electronics, 2018, 1, 589.
[3] M. Ha, G. S. Cañón Bermúdez, T. Kosub, I. Mönch, Y. Zabila, E. S. Oliveros Mata, R. Illing, Y. Wang, J. Fassbender, D. Makarov, Advanced Materials, 2021, 33, 2005521.
[4] J. Ge, X. Wang, M. Drack, O. Volkov, M. Liang, G. S. Cañón Bermúdez, R. Illing, C. Wang, S. Zhou, J. Fassbender, M. Kaltenbrunner, D. Makarov, Nature Communications, 2019, 10, 4405.
[5] M. Ha, G. S. Cañón Bermúdez, J. A.-C. Liu, E. S. Oliveros Mata, B. A. Evans, J. B. Tracy, D. Makarov, Advanced Materials, 2021, 33, 2008751.

Non-circular nozzle geometries are widely used in many industrial processes with submerged gas injection for altering the centerline gas holdup to intensify the reaction process. However, the effect of the nozzle geometry on the centerline gas holdup is rarely investigated. In this work, hollow circular-shaped, gear-shaped, four-flower-shaped and multi-hole-shaped nozzle geometries are utilized to investigate the centerline gas holdup by wire-mesh sensors and
digital image processing. The results reveal that the centerline gas holdup is influenced by nozzle geometry, axial distance and gas flow rate. The centerline gas holdup for hollow circular-shaped,four-flower-shaped and multi-hole-shaped nozzles is larger than that of the gear-shaped nozzle.
The correlations for the centerline gas holdup are obtained based on modified Froude number Frm and dimensionless axial distance o via regression analysis. The correlations for hollow circular-shaped nozzle geometry obtained in this study are validated with experimental data
from this study and the literature.

Future energy systems must mainly generate electricity from renewable resources. To
deal with the fluctuating availability of wind and solar power, new versatile electricity markets and
sustainable solutions concentrating on energy flexibility are needed. In this research, we investigated
the potential of energy flexibility achieved through demand-side response for the wastewater treat-
ment plant of the Benchmark Simulation Model 1. First, seven control strategies were simulated and
assessed. Next, the flexibility calls were identified, two energy flexibility scenarios were defined and
incorporated into the model, and the control strategies were evaluated anew. In this research, the
effluent ammonia concentration needed to be maintained within the limits for as long as possible.
Strategy 5, which controlled ammonia in Tank 5 at a low value and did not control any nitrate
in Tank 2, of Scenario 1, which was characterized by an undetermined on/off aeration cycle, was
then found to be the best. Although this control strategy led to high total energy consumption,
the percentage of time during which aeration was nearly suspended was one of the highest. This
work proposes a methodology that will be useful to plant operators who should soon reduce energy
consumption during spikes in electricity prices.

Background: The analysis aimed to compare the radiotracers [68Ga]-Ga-PSMA-11 and [18F]-F-PSMA-1007 intraindividually in terms of malignant lesions, mi(molecular-imaging)TNM staging and presumable unspecific lesions retrospectively as used in routine clinical practice.
Methods: A retrospective analysis of 46 prostate cancer patients (median age: 71 years) who underwent consecutive [68Ga]-Ga-PSMA-11- and [18F]-F-PSMA-1007-PET/CT or PET/MRI within a mean of 12 ± 8.0 days was performed. MiTNM staging was performed in both studies by two nuclear medicine physicians who were blinded to the results of the other tracer. After intradisciplinary and interdisciplinary consensus with two radiologists was reached, differences in both malignant and presumable nonspecific tracer accumulation were analyzed.
Results: Differences in terms of miTNM stages in both studies occurred in nine of the 46 patients (19.6%). The miT stages differed in five patients (10.9%), the miN stages differed in three patients (6.5%), and different miM stages occurred only in one patient who was upstaged in [18F]-F-PSMA-1007 PET. Concordant miTNM stages were obtained in 37 patients (80.4%). There was no significant difference between [18F]-F-PSMA-1007 and [68Ga]-Ga-PSMA-11 in the SUVmax locally (31.5 vs. 32.7; p = 0.658), in lymph node metastases (28.9 vs. 24.9; p = 0.30) or in bone metastases (22.9 vs. 27.6; p = 0.286). In [18F]-F-PSMA-1007 PET, more patients featured presumable unspecific uptake in the lymph nodes (52.2% vs. 28.3%; p: < 0.001), bones (71.7% vs. 23.9%; p < 0.001) and ganglia (71.7% vs. 43.5%; p < 0.001). Probable unspecific, exclusively [18F]-F-PSMA-1007-positive lesions mainly occurred in the ribs (58.7%), axillary lymph nodes (39.1%) and cervical ganglia (28.3%).
Conclusion: In terms of miTNM staging, both tracers appeared widely exchangeable, as no tracer relevantly outperformed the other. The differences between the two tracers were far more common in presumable unspecific lesions than in malignant spots. A routinely performed two-tracer study could not be shown to be superior. Since it seems at least challenging for most nuclear medicine departments to provide both [18F]-F-PSMA-1007 and [68Ga]-Ga-PSMA-11, it appears reasonable to choose the PSMA radiotracer depending on local availability with attention to the greater occurrence of nonspecific bone findings with [18F]-F-PSMA-1007.

We report on the electronic and thermodynamic properties of the antiferromagnetic metal uranium mononitride with a Néel temperature T_N ≈ 53 K. The fabrication of microstructures from single crystals enables us to study the low-temperature metamagnetic transition at approximately 58 T by high-precision magnetotransport, Halleffect, and magnetic-torque measurements.We confirm the evolution of the high-field transition from a broad and complex behavior to a sharp first-order-like step, associated with a spin flop at low temperature. In the high-field state, the magnetic contribution to the temperature dependence of the resistivity is suppressed completely. It evolves into an almost quadratic dependence at low temperatures indicative of a metallic character. Our detailed investigation of the Hall effect provides evidence for a prominent Fermi-surface reconstruction as the system is pushed into the high-field state.

The reaction 12C(α,γ)16O is of paramount importance for the nucleosynthesis of heavier elements in stars. It takes place during helium burning and determines the abundance of 12C and 16O at the end of this burning stage and therefore influences subsequent nuclear reactions. Currently the cross section at astrophysically relevant energies is not known with satisfactory precision.
Due to the low cross section of the reaction, low background, high beam intensities and target thicknesses are necessary for experiments. Therefore a new laboratory hosting a 5 MV ion accelerator, was built in the shallow-underground tunnels of Felsenkeller. The main background component in such laboratories was investigated with a muon telescope in this thesis. It was found, that the rock overburden of about 45 m vertical depth reduces the muons by a factor of about 40 compared to the surface. Furthermore the results of the measurements were compared to a simulation based on the geometry of the facility and showed good agreement.
In the next step the accelerator was put into operation. Since the experiment on 12C(α,γ)16O will be done in inverse kinematics, an intense carbon beam is necessary to reach sufficient statistics. For this, the creation and extraction of carbon ions in an external ion source was improved. The external source now provides steady currents of 12C− of above 100 μA.
In the following the transmission through the accelerator and the high-energy beamline was tested with a beam restricted in width. The pressure of the gas stripper in the centre of the accelerator and the parameters of different focusing elements after the accelerator were varied. It was found, that for a desired carbon beam energy of below 9 MeV, the 2+ charge state is suited best, where up to 35% of the inserted beam could be transmitted.
To ease the planning of future experiments and aid the analysis of the data, the target chamber and two different kinds of cluster detectors were modelled in Geant4. The low-energy region was verified by comparing the simulations to measurements with radioactive calibration sources. Deviations for the detectors were below 10% without target chamber, and up to 30% for individual germanium crystals of the Cluster Detectors with the target chamber.
A first test measurement was undertaken to investigate the capabilities of the new laboratory. Solid tantalum targets implanted with 4 He were prepared. An ERDA analysis of the used solid targets showed contaminations with carbon and oxygen. These led to beam-induced background in the region of interest during the irradiation.
Then the targets were irradiated with a carbon beam at two different energies. While no clear signal of 12C(α,γ)16O could be observed, the beam could be steered on the target for the whole duration of the beam time spanning five days. Problems during this test, like low beam current, were identified. These could be partly remedied in the scope of this thesis. Suggestions for improvements for a second test run were developed as well.

In this article we review the current state of the field of solar neutrinos, including flavour oscillations, non-standard effects, solar models, cross section measurements, and the broad experimental program thus motivated and enabled. We discuss the historical discoveries that contributed to current knowledge, and define critical open questions to be addressed in the next decade. We discuss the state of the art of standard solar models, including uncertainties and problems related to the solar composition, and review experimental and model solar neutrino fluxes, including future prospects. We review the state of the art of the nuclear reaction data relevant for solar fusion in the proton-proton chain and carbon-nitrogen-oxygen cycle. Finally, we review the current and future experimental program that can address outstanding questions in this field.

One of the main neutron sources for the astrophysical s process is the reaction C 13 (α ,n )O 16 , taking place in thermally pulsing asymptotic giant branch stars at temperatures around 90 MK. To model the nucleosynthesis during this process the reaction cross section needs to be known in the 150-230 keV energy window (Gamow peak). At these sub-Coulomb energies, cross section direct measurements are severely affected by the low event rate, making us rely on input from indirect methods and extrapolations from higher-energy direct data. This leads to an uncertainty in the cross section at the relevant energies too high to reliably constrain the nuclear physics input to s -process calculations. We present the results from a new deep-underground measurement of C 13 (α ,n )O 16 , covering the energy range 230-300 keV, with drastically reduced uncertainties over previous measurements and for the first time providing data directly inside the s -process Gamow peak. Selected stellar models have been computed to estimate the impact of our revised reaction rate. For stars of nearly solar composition, we find sizeable variations of some isotopes, whose production is influenced by the activation of close-by branching points that are sensitive to the neutron density, in particular, the two radioactive nuclei Fe 60 and Pb 205 , as well as Gd 152 .

Background: Shell hydrogen burning during the asymptotic giant branch (AGB) phase through the oxygen isotopes has been indicated as a key process that is needed to understand the observed 18O/16O relative abundance in presolar grains and in stellar atmospheres. This ratio is strongly influenced by the relative strengths of the reactions 18O(p ,α )15N and 18O(p ,γ )19F in low-mass AGB stars. While the former channel has been the focus of a large number of measurements, the (p ,γ ) reaction path has only recently received some attention and its stellar reaction rate over a wide temperature range rests on only one measurement.

Purpose: Our aim is the direct measurement of states in 19F as populated through the reaction 18O(p ,γ )19F to better determine their influence on the astrophysical reaction rate, and more generally to improve the understanding of the nuclear structure of 19F.
Method: Branchings and resonance strengths were measured in the proton energy range Eplab=150 -400 keV , using a high-purity germanium detector inside a massive lead shield. The measurement took place in the ultra-low-background environment of the Laboratory for Underground Nuclear Astrophysics (LUNA) experiment at the Gran Sasso National Laboratory, leading to a highly increased sensitivity.
Results: The uncertainty of the γ branchings and strengths was improved for all four resonances in the studied energy range; many new transitions were observed in the case of the 334 keV resonance, and individual γ decays of the 215 keV resonance were measured for the first time. In addition a number of transitions to intermediate states that decay through α emission were identified. The strengths of the observed resonances are generally in agreement with literature values.
Conclusions: Our measurements substantially confirm previous determinations of the relevant resonance strengths. Therefore the 18O(p ,γ )19F reaction rate does not change with respect to the reaction rate reported in the compilations commonly adopted in the extant computations of red-giant branch and AGB stellar models. Nevertheless, our measurements definitely exclude a nonstandard scenario for the fluorine nucleosynthesis and a nuclear physics solution for the 18O depletion observed in Group 2 oxygen-rich stardust grains.

Atomically thin porous membranes display high selectivity for gas transport and separation. To create such systems, defect engineering of 2D materials, e.g., via ion irradiation, provides an efficient route. Here,first-principles calculations are used to study permeability of He, H₂, N₂, CO₂, and CH₄ molecules through WS₂ monolayers containing vacancy-type defects. We found that i) for most pores, regardless of the pore size, H₂ exhibits large permeability (~10⁵ GPU), ii) dissociation of H₂ molecules and edge saturation occurs when they approach the angstrom-size pores, iii) the 1W6S pore (one W and six S atoms are removed from WS₂ monolayer) can separate H₂ and N₂ gases with high selectivity, and iv) the 2W6S pore exhibits exceptionally high selectivity for separation of H2/CO2 (~10¹³) and H₂/CH₄ (~10⁹).

Ultrafast electron beam X-ray computed tomography (UFXCT) allows for non-invasive investigation of multi-phase flows with frame rates up to 8,000 slice images per second and a spatial resolution down to 1 mm (see Fig. 1). With the current detector electronics, however, the scanner is limited to offline image reconstruction after the data acquisition which limits its applicability. Nevertheless, especially real-time process and scanner control are of high interest in multi-phase flow investigations. For this, we redesigned the detector electronics firmware, enhanced data transfer, and implemented real-time image reconstruction and analysis. We finally conducted a demonstration experiment in which the position of a moving test object is dynamically controlled using the online analysis of UFXCT images.

Recent experimental results on self-diffusion (SD) in amorphous silicon (a-Si) [J. Kirschbaum et al. Phys. Rev. Lett. 120, 225902 (2018)] indicate that the atomic mechanism of this process is akin to that of solid-phase epitaxial recrystallization (SPER). In this work this relationship is investigated by classical molecular dynamics (MD) simulations using selected interatomic potentials. At the beginning an overview on the status of the present knowledge on SPER and SD is given. Then properties of a-Si are determined for Stillinger-Weber(SW)-type and Tersoff(T)-type potentials. In all cases a good or satisfactory agreement with structural data measured at room temperature is obtained, in particular with the experimental static structure factor. On the other hand, deviations are found for thermal properties. These studies are followed by extraordinarily extensive MD simulations of SPER and SD which reveal that the temperature dependence of those processes can be described by a simple Arrhenius relation. This corresponds to the results of the measurements. However a fully quantitative agreement cannot be found in the case of the interatomic potentials considered. On the other hand, for a given potential the activation enthalpies of both SPER and SD are rather equal. Therefore, the simulated atomic-level processes are obviously very similar. This is consistent with earlier qualitative discussions of results of SPER and SD experiments. The quantitative agreement with measured data for SPER and SD can be improved for certain SW-type potentials if for a-Si an increased value of the three-body parameter is used.

Background
Chimeric antigen receptor (CAR) T-cells are living drugs successfully applied for treatment of patients with hematological malignancies. However, clinical translation towards solid tumor therapy faces several challenges and does not result in durable responses. In order to improve CAR T-cells´ therapeutic efficiency, combinations with other treatment and imaging modalities are intensively investigated.

Methods
For prostate cancer theranostics we developed a novel, multifunctional IgG4-based antibody construct directed against the prostate stem cell antigen (PSCA). Due to equipment with the UniCAR-tag E5B9 it can be used as a target module (TM) for the well-established UniCAR T-cell approach [1]. Functionality of the PSCA-IgG4 antibody was investigated in vitro by conducting co-cultivation assays with UniCAR T-cells and PSCApos/PSCAneg prostate cancer cells. After radiolabeling with copper-64 or actinium-225, imaging and radioimmunotherapeutic potential of the PSCA-IgG4 antibody were studied using NMRI Foxn1 nu/nu mice.

Results
UniCAR T-cells were specifically activated upon cross-linkage with PSCApos tumor cells via the novel PSCA-IgG4 antibody, which resulted in the secretion of pro-inflammatory cytokines and an efficient tumor cell lysis with EC50 values in the picomolar range. 64Cu- or 225Ac-labeled PSCA-IgG4 antibodies were successfully applied for PET imaging and radioimmunotherapy of prostate tumors in experimental mice. Antibodies specifically enriched at the tumor side whereby maximal tumor accumulation and optimal tumor-to-background ratios were reached after 31 hours. Treatment of tumor-bearing mice with 225Ac-labeled PSCA-IgG4 antibody further resulted in significant lower tumor sizes compared to the control group after 40 days.

Conclusions
We here present a novel, multifunctional PSCA-IgG4 antibody construct for prostate cancer theranostics that facilitates not only UniCAR T-cell immunotherapy, but is also a suitable tool for targeted alpha-therapy and imaging of prostate cancer. This opens the door for a combined radioimmunotherapeutic and imaging approach of prostate cancer that may help to overcome present hurdles in solid tumor therapy.

To complement the scaling down of complementary metal-oxide-semiconductor (CMOS), new device concepts have been introduced. One such concept is the reconfigurable field-effect transistor (RFET). In the most general case, an RFET is a silicon nanowire (SiNW) based device. The SiNW is silicided at both ends, which results in silicide-Si-silicide Schottky junctions. Typically, two distinct gate electrodes are placed on silicide-Si junctions. By controlling the electrostatic potential on the gate electrodes, the RFET is programmed to the p- or n- polarity. We report on the fabrication and electrical characterization of top-down fabricated SiNW based RFETs. Flash lamp annealing based silicidation process is developed, which enables control over the silicidation process. Uni-polar transfer characteristics are obtained using two top-gates. The effect of implementing various gate dielectric materials (SiO2, Al2O3 and hBN) is studied to enhance device electrostatics.

The talk gives an overview about some microbiological-related experimental work in the FWOB-department. The talk focusses on the microbial influence on different barrier materials in a repository for high-level radioactie waste.

We developed a theoretical model that estimates the bubble size from sub-millimeter orifices under variable gas flow conditions. The model is successfully tested for orifices with diameters in the range of 0.2 mm to 1 mm under both quasi-static and dynamic bubbling regimes. The model is able to predict the final bubble radius with an accuracy better than 20% compared with the experimental results. Moreover, we explicitly look into the influence of the gas reservoir volume V_c upstream of the orifice on the gas reservoir pressure P_c by simultaneously monitoring the events, i.e. changes in the state of bubble, upstream and downstream of orifices. We found that, variations in P_c reduce as V_c increases. Analysis of the dynamics of the dominating forces acting on a bubble show that, enlarging V_c mainly amplifies the gas momentum force and the liquid inertia force. Hence, the bubble detachment mechanism may no longer be only buoyancy driven.

In entwickelten Ländern ist die Abwasseraufbereitung für etwa 1 % des gesamten elektrischen Energieverbrauchs verantwortlich, wobei die biologische Behandlung in Belebungsbecken bis zu 80 % des gesamten Energieverbrauchs ausmacht. Zudem wird für die nahe Zukunft ein Anstieg des Energieverbrauchs im Wassersektor um 80 % prognostiziert. Ein wesentlicher Faktor dabei ist die Verwendung energieintensiver Druckbelüftungssysteme, um den für die biologische Aktivität notwendigen Sauerstoff bereitzustellen. Wissenschaftler des Helmholtz-Innovationslabors CLEWATER arbeiten daran, die Effizienz des Belüftungsprozesses deutlich zu steigern. In diesem Artikel werden die aktuellen Fortschritte bei zwei von CLEWATEC vorgeschlagenen Ansätzen zur effizienten Belüftung vorgestellt.

In recent decades, a wealth of new electrochemical energy storage systems have emerged as well as a variety of novel and advanced materials for conventional systems. Once new systems and materials are introduced, they are often challenged by performance degradation such as capacity loss and the increase in cell resistance. Since degradation processes could also raise safety issues such as gas evolution and short-circuiting events, understanding charge storage and degradation mechanisms plays a crucial role in further development. In this work, some of the progress on unvailing charge storage and degradation mechanisms for various electrochemical energy storage systems will be presented. In particular, relying on ex-situ and in-situ technologies, X-ray diffraction, scanning transmission electron microscopy, neutron radiography, degradation processes of advanced electrode materials such as layered nickel-rich cathodes [1-3] and MXene [4] in lithium-ion batteries will be discussed. Additionally, some of the critical limitations of in-situ technologies, such as the radiolysis process in transmission electron microscopy, will be introduced, including the simulation work based on the reaction-diffusion model. [5, 6] Finally, we introduce our recent work on understanding the charge storage mechanism of membrane-free alkali metal-iodide (A-AI) batteries relying on ex-situ neutron radiography.
Acknowledgement:
This project has received funding from the European Union’s Horizon 2020 research and innovation
programme under grant agreement No 963599.

References:

1. C. Xu, K. Marker, J. Lee, A. Mahadevegowda, P. J. Reeves, S. J. Day, M. F. Groh, S. P. Emge, C. Ducati, B. Layla Mehdi, C. C. Tang and C. P. Grey, Nat. Mater., 2021, 20, 84-92.
2. W. Li, I. Siachos, J. Lee, S. A. Corr, C. P. Grey, N. D. Browning and B. Layla Mehdi, Microsc. Microanal., 2021, 27, 1254-1255.
3. J. Lee, H. Amari, M. Bahri, Z. Shen, C. Xu, Z. Ruff, C. P. Grey, O. Ersen, A. Aguadero, N. D. Browning and B. L. Mehdi, Batteries & Supercaps, 2021, DOI: 10.1002/batt.202100110.
4. J. Lee, D. Spurling, O. Ronan, W. Li, I. Siachos, V. Nicolosi and B. Layla Mehdi, Microsc. Microanal., 2021, 27, 1976-1977.
5. J. Lee, D. Nicholls, N. D. Browning and B. L. Mehdi, Phys. Chem. Chem. Phys., 2021, 23, 17766-17773.
6. D. Nicholls, J. Lee, H. Amari, A. J. Stevens, B. L. Mehdi and N. D. Browning, Nanoscale, 2020, 12, 21248-21254.

The effect of static mechanical strain on the splitting of spin sublevels of color centers based on spin 3/2 silicon vacancies in silicon carbide at room temperature has been shown. The deformed heterointerface of the AlN/4H-SiC structure has been studied. Stresses near the heterointerface have been determined using con- focal Raman spectroscopy. The spin–strain coupling constants −0.1 GHz/strain and −0.8 GHz/strain for the V2 center in 4H-SiC have been experimentally determined for the first time using the optically detected magnetic resonance method. The results obtained can be used to control spin states in SiC by means of the controlled piezoelectric strain in AlN and to estimate the fine-structure parameter D of spin centers using Raman scattering. Such an estimate makes it possible to forecast magnetometric parameters of nanosensors based on SiC nanocrystals.

The alpaka library is a header-only C++14 abstraction library for accelerator development. Its aim is to provide performance portability across accelerators through the abstraction (not hiding!) of the underlying levels of parallelism.

Repulsive and long-range exciton-exciton interactions are crucial for the exploration of one-dimensional (1D) correlated quantum phases in the solid state. However, the experimental realization of nanoscale confinement of 1D dipolar exciton has thus far been limited. Here, we demonstrated atomically precise lateral heterojunctions based on transitional-metal dichalcogenides (TMDC) as a new platform for 1D dipolar excitons. The dynamics and transport of the interfacial charge transfer excitons in a type II WSe2-WSSe lateral heterostructure were spatially and temporally imaged using ultrafast microscopy. The expansion of the exciton cloud driven by dipolar repulsion was found to be strongly density dependent and highly anisotropic. The interaction strength between the 1D excitons was determined to be ~3.9 × 10^-14 eV cm^-2 corresponding to a dipolar length of 310 nm, which is a factor of 2-3 larger than the interlayer excitons at two-dimensional van der Waals vertical interfaces. These results suggest 1D dipolar excitons with large static in-plane dipole moment in lateral TMDC heterojunctions as a new system for investigating quantum many-body physics.

Continuous casting is the primary means of production of steel semi-products. It is of paramount importance to keep the quality of the produced stock constantly at a high level to meet the tight margins of the steel industry. Flow conditions in the mould, where the solidification process starts, significantly impact the quality of the end product. Unfortunately, the harsh industrial environment limits the applicable measurement methods to detect any undesired flow conditions, thus limiting the viable control strategies.Contactless Inductive Flow Tomography (CIFT) was previously proposed to identify flow features in the mould of a continuous caster. While the Electromagnetic Brake (EMBr) is a common way to influence the flow, it has a disturbing influence on CIFT measurements which, however, can be compensated. In this work, we introduce the experimental setup, measurement technique, and discuss the control strategy derived from the CIFT flow reconstruction.

The damage-induced voltage alteration (DIVA) contrast mechanism in scanning electron microscope (SEM) has been studied in broad range of the primary electron beam energies, with a special emphasis on the ultra-low energy range. The SEM imaging contrast related to resistivity changes in the In(0.55)Al(0.45)P irradiated with He2+ ions of 600 keV was subjected to an analysis in a range of 10 keV down to 10 eV of primary electron energies. The problem of specimen charging in ultra-low energy range and its effect on the contrast in SEM images has been tackled for the first time. Contrary to expectations based on the classical total emission yield approach, the potentials formed at the highly resistive part of irradiated area led to dramatic increase in the intensity of registered signal for primary electron energies below E1, which can be explained as signal saturation due to potential on the specimen surface acting as repeller for primary electrons. Nevertheless, the experimental data presenting the influence of the beam energy on the potential formation on the surface of an insulating material under electron irradiation have been presented for the first time in ultra-low energy regime.

We present the effect of substitution-induced pressure on the reversibility of the magnetocaloric effect (MCE) in Ni₂Cr_xMn_1.4−xIn_0.6 (x = 0.1, 0.2, 0.3) alloys, through characterization in pulsed magnetic fields.We measured the adiabatic temperature change ΔT_ad directly during applied magnetic field pulses of 2 and 6 T. We paid special attention to the reversibility of ΔT_ad. The substitution of Mn by Cr in Ni₂Mn_1.4In_0.6 leads to a negative pressure, as evidence by the increase of the lattice parameters, which shifts the martensitic transition towards lower temperatures and enhances the ferromagnetism of the martensite phase.We found a large value of ΔT_ad = −7 K at T = 270 K for the sample with x = 0.1 for a field change of 6 T. We discuss the reversibility of the MCE in these alloys in terms of the Clausius-Clapeyron equation.

Single crystals of the hexagonal triangular lattice compound AgCrSe₂ have been grown by chemical vapor transport. The crystals have been carefully characterized and studied by magnetic susceptibility, magnetization, specific heat, and thermal expansion. In addition, we used Cr-electron spin resonance and neutron diffraction to probe the Cr 3d³ magnetism microscopically. To obtain the electronic density of states, we employed x-ray absorption and resonant photoemission spectroscopy in combination with density functional theory calculations. Our studies evidence an anisotropic magnetic order below T_N = 32 K. Susceptibility data in small fields of about 1 T reveal an antiferromagnetic (AFM) type of order for H ⊥ c, whereas for H II c the data are reminiscent of a field-induced ferromagnetic (FM) structure. At low temperatures and for H ⊥ c, the field-dependent magnetization and AC susceptibility data evidence a metamagnetic transition at H⁺ = 5 T, which is absent for H II c. We assign this to a transition from a planar cycloidal spin structure at low fields to a planar fanlike arrangement above H⁺. A fully ferromagnetically polarized state is obtained above the saturation field of H_⊥S = 23.7 T at 2K with a magnetization of M_s = 2.8 μ_B/Cr. For H II c, M(H) monotonically increases and saturates at the same M_s value at H_IIS = 25.1 T at 4.2 K. Above T_N , the magnetic susceptibility and specific heat indicate signatures of two dimensional (2D) frustration related to the presence of planar ferromagnetic and antiferromagnetic exchange interactions. We found a pronounced nearly isotropic maximum in both properties at about T^∗ = 45 K, which is a clear fingerprint of short range correlations and emergent spin fluctuations. Calculations based on a planar 2D Heisenberg model support our experimental findings and suggest a predominant FM exchange among nearest and AFM exchange among third-nearest neighbors. Only a minor contribution might be assigned to the antisymmetric Dzyaloshinskii-Moriya interaction possibly related to the noncentrosymmetric polar space group R3m. Due to these competing interactions, the magnetism in AgCrSe₂, in contrast to the oxygen-based delafossites, can be tuned by relatively small, experimentally accessible magnetic fields, allowing us to establish the complete anisotropic magnetic H-T phase diagram in detail.

Complexation by small organic ligands controls the bioavailability of contaminants and influences their mobility in the geosphere. We have studied the interactions of Cm3+, as a representative of the trivalent actinides, and Eu3+, as an inactive homologue, with glucuronic acid (GlcA) a simple sugar acid. Time-resolved laser-induced luminescence spectroscopy (TRLFS) shows that complexation at pH 5.0 occurs only at high ligand to
metal ratios in the form of 1:1 complexes with standard formation constants log β0 = 1.84 ± 0.22 for Eu3+ and log β0 = 2.39 ± 0.19 for Cm3+. A combination of NMR, QMMM, and TRLFS reveals the structure of the complex to be a half-sandwich structure wherein the ligand binds through its carboxylic group, the ring oxygen, and a hydroxyl group in addition to five to six water molecules. Surprisingly, Y3+, which was used as a diamagnetic reference in NMR, prefers a different coordination geometry with bonding through at least two hydroxyl groups on the opposite side of a distorted GlcA molecule. QMMM simulations indicate that the differences in stability among Cm, Eu, and Y are related to ring strain induced by smaller cations. At higher pH a stronger complex was detected, most likely due to deprotonation of a coordinating OH group.

Hardening of Fe-9%Cr alloys exposed to irradiation with Fe²⁺ ions of two different energies, 1 and 5 MeV, is investigated using nanoindentation. The limited penetration depth of the ions causes steep damage gradients in the near-surface volumes of the irradiated samples. This damage gives rise to graded microstructures resulting in depth-dependent irradiation hardening. Nanoindentation integrates the depth-dependent hardness over the indentation plastic zone. Our study combines quantitative analysis of the ion-irradiated microstructures with the determination of the full depth dependence of irradiation hardening. The microstructure-informed model incorporates direct experimental evidence revealed by a former investigation using cross-sectional scanning transmission electron microscopy. For both ion energies, the observed microstructures consist of dislocation loops with band-like distributions and are concluded to be the dominant source of the measured irradiation-induced hardening. The model predictions are found to be in reasonable agreement with the as-measured nanoindentation response. The comparison of hardening predictions with different kinds of superposition rules of hardening contributions suggests linear superposition as the most appropriate selection under the present conditions. The possible transferability of these results to neutron irradiation is also discussed.

To achieve an optimal flow pattern in the mould of a continuous caster, it is desirable to use a tailored control of the flow using electromagnetic actuators (e.g. electromagnetic brakes or stirrers) based on the current flow condition in the mould. However, the rough environment provides a challenge. Contactless Inductive Flow Tomography (CIFT) is a technique that can provide information about the flow structure by visualizing the full velocity field in the mould. In order to reconstruct the flow, the perturbation of an applied magnetic field by the flow is measured. It is obvious that every change of the strength of the magnetic field of an electromagnetic brake influences the measured values. In this paper we cover the challenges of measuring the flow induced magnetic field in the range of nT in the presence of varying magnetic field of the electromagnetic actuators in the range of 100 mT.

The quality of steel produced by a continuous caster depends on the flow condition during initial solidification in the mould. While the understanding of the flow and its effects is highly desirable, high temperature, opaqueness of the liquid steel and harsh conditions during the production limit viable measurement methods. Contactless Inductive Flow Tomography (CIFT) can provide information about the dominant flow structure in the mould in real time. This information can be used in a control loop for the Electromagnetic Brake (EMBr). Due to the inductive nature of CIFT, every change of the magnetic field strength of the EMBr has a strong influence on the measurements. Changing the strength of the EMBr alters the magnetization vector in its ferromagnetic yoke, which, in turn, generates a signal up to a thousand times higher than the flow induced magnetic field.
In this paper, we present a way to compensate these effects of EMBr on CIFT by filling a database containing compensation values. We will also present the preliminary results of a controller that utilizes CIFT and EMBr to actively control the flow in the mould during casting. The experiments are conducted on the Mini-LIMMCAST facility, a laboratory model of the mould of a continuous caster with the rectangular cross-section of 300 × 30 mm2. It is operated with the eutectic ally GaInSn.

The alpaka library is a header-only C++14 abstraction library for accelerator development. Its aim is to provide performance portability across accelerators through the abstraction (not hiding!) of the underlying levels of parallelism.

The alpaka library is a header-only C++14 abstraction library for accelerator development. Its aim is to provide performance portability across accelerators through the abstraction of the underlying levels of parallelism.

In der Nuklearmedizin werden Radionuklide für die Diagnose oder die Therapie von Tumoren verwendet. Das Quecksilberisotop ₁₉₇Hg und das dazugehörige metastabile _197mHg wecken großes Interesse in diesem Gebiet. Ziel dieser Arbeit ist es daher, Moleküle, basierend auf einem Bispidingrundgerüst zu synthetisieren, die eine kovalente Bindung von Hg₂₊ über Phenylgruppen ermöglichen, um so eine Freisetzung und damit verbundene unspezifische Anreicherung des Quecksilbers in vivo zu verhindern. Der Schwerpunkt liegt dabei auf der Funktionalisierung eines spezifischen Bispidolderivates, um dieses an ein biologisches Molekül knüpfen zu können. Letztendlich soll eine Synthesestrategie erarbeitet werden, die eine Herstellung dieser Bispidole ermöglicht.

This talk is fossued on current strategies and future perspectives using the alpha-emitters actinium-225 and radium-223/-224 for targeted alpha therapy.

Current reactive transport model (RTM) uses transport control as the sole arbiter of differences in reactivity. For the simulation of crystal dissolution, a constant reaction rate is assumed for the entire crystal surface as a function of chemical parameters. However, multiple dissolution experiments conirmed the existence of an intrinsic variability of reaction rates, spanning two to three orders of magnitude. Modeling this variance in the dissolution process is vital for predicting the dissolution of minerals in multiple systems. Novel approaches to solve this problem are currently under discussion. Critical applications
include reactions in reservoir rocks, corrosion of materials, or contaminated soils. The goal of this study is to provide an algorithm for multi-rate dissolution of single crystals, to discuss its software implementation, and to present case studies illustrating the diference between the single rate and multi-rate dissolution models. This improved model approach is applied to a set of test cases in order to illustrate the diference between the new model
and the standard approach. First, a Kossel crystal is utilized to illustrate the existence of critical rate modes of crystal faces, edges, and corners. A second system exempliies the efect of multiple rate modes in a reservoir rock system during calcite cement dissolution in a sandstone. The results suggest that reported variations in average dissolution rates can be explained by the multi-rate model, depending on the geometric conigurations of the crystal surfaces.

In an ongoing effort towards a more sustainable rare-earth element market, there is a high potential for an efficient recycling of rare-earth elements from end-of-life compact fluorescent lamps by physical separation of the individual phosphors. In this study, we investigate the separation of five fluorescent lamp particles by high-gradient magnetic separation in a rotary permanent magnet separator. We thoroughly characterize the phosphors by ICP-MS, laser diffraction analysis, gas displacement pycnometry, surface area analysis, SQUID-VSM, and Time-Resolved Laser-Induced Fluorescence Spectroscopy. We present a fast and reliable quantification method for mixtures of the investigated phosphors, based on a combination of Time-Resolved Laser-Induced Fluorescence Spectroscopy and parallel factor analysis. With this method, we were able to monitor each phosphors’ removal dynamics in the high-gradient magnetic separator and we estimate that the particles’ removal efficiencies are proportional to (d².χ)^(1/3). Finally, we have found that the removed phosphors can readily be recovered easily from the separation cell by backwashing with an intermittent air–water flow. This work should contribute to a better understanding of the phosphors’ separability by high-gradient magnetic separation and can simultaneously be considered to be an important preparation for an upscalable separation process with (bio)functionalized superparamagnetic carriers.

The anisotropy in semiconductor nanoplatelets (NPLs) is reflected in the anisotropy of their crystal structure and organic ligand shell, which can be used for creating new semiconductor heterostructures. This work demonstrates the synthesis of core/shell NPLs containing zero-dimensional (0D) Cd_xHg_1−xSe domains embedded in CdSe NPLs via cation exchange. The strategy is based on the different accessibility of definite regions of the NPLs for incoming cations upon time-limited reaction conditions. The obtained heterostructures were successfully overcoated with a Cd_yZn_1−yS shell preserving their two-dimensional (2D) morphology. The NPLs exhibit bright photoluminescence in the range of 700-1100 nm with quantum yields up to 55%, thus making them a prospective material for light-emitting applications in the near-infrared spectral range.

Quartz and feldspar in end-of-life biological shielding concrete in nuclear power plants exhibit a maximum volume expansion at a neutron fluence of 10⁹ n/cm² of 17.8 % and 7.7 % respectively. [1] To simulate neutron-radiation damage, shallow ion-penetration depths in the order of a few hundred nanometers are optimal for 2D examinations of radiation-induced structural changes in silicate minerals and subsequent hydraulic weathering under aqueous alkaline conditions.

Using vertical scanning interferometry (VSI) we observed an out-of-plane expansion for quartz within concrete equivalent to 18.8 vol. % using Si-ion radiation with a fluence of 5·10¹⁴ ions/cm² and an energy of 300 keV. This agrees well with results recently acquired by Luu et al. (2021), [2] who achieved 18.1 vol. % using a Si-ion fluence and beam energy each an order of magnitude higher (6·10¹⁵ ions/cm², 3000 keV). These irradiation conditions correspond to penetration depths calculated in SRIM [3] of respectively 430 nm and 2000 nm.

By virtue of the resistance to polishing exhibited by feldspars, it is difficult to reduce the inherent surface roughness down to submicron relief required for VSI and even finer for electron backscatter diffraction (EBSD). Furthermore, structural relaxation in feldspar begins further away from the surface than quartz. We polish mineral specimen surfaces using a low-energy and -incident Ar+ broad ion beam (Ar-BIB) prior to Si-ion irradiation. In addition to depth profile changes due to radiation-induced structural relaxation and subsequent aqueous alkaline dissolution using VSI, we examine structural changes using EBSD in conjunction with electron scanning microscopy (SEM).

[1] Le Pape et al. (2018) J. Adv. Conc. Technol. 16 191-209
[2] Luu et al. (2021) J. Nucl. Mat. 545 152734
[3] Ziegler et al. (2010) Nucl. Instrum. Methods Phys. Res. B268 1818-1823 (http://www.SRIM.org)

We report on a series of fully resolved simulations of the flow around a rigid sphere translating steadily near a wall, either in a fluid at rest or in the presence of a uniform shear. Non-rotating and freely rotating spheres subject to a torque-free condition are both considered to evaluate the importance of spin-induced effects. The separation distance between the sphere and wall is varied from values at which the wall influence is weak down to gaps of half the sphere radius. The Reynolds number based on the sphere diameter and relative velocity with respect to the ambient fluid spans the range 0.1 - 250, and the relative shear rate defined as the ratio of the shear-induced velocity variation across the sphere to the relative velocity is varied from -0.5 to +0.5, so that the sphere either leads the fluid or lags behind it. The wall-induced interaction mechanisms at play in the various flow regimes are analyzed qualitatively by examining the flow structure, especially the spanwise and streamwise vorticity distributions. Variations of the drag and lift forces at low-but-finite and moderate Reynolds number are compared with available analytical and semiempirical expressions, respectively. In more inertial regimes, empirical expressions for the two force components are derived based on the numerical data, yielding accurate fits valid over a wide range of Reynolds number and wall-sphere separations for both non-rotating and torque-free spheres.

Die numerische Simulation hat sich in den letzten Jahrzehnten stetig weiterentwickelt und ist im Bereich der Aerodynamik und der Hydrodynamik zu einem etablierten Werkzeug für die Auslegung und Fehleranalyse von Bauteilen herangereift. Der Schwerpunkt der Forschung verlagert sich daher zunehmend auf die numerische Simulation mehrphasiger Strömungen. Derartige Mehrphasenströmungen zeichnen sich durch eine hohe Dynamik, komplexe physikalische Vorgänge und eine große Spanne an Längenskalen aus, die überwiegend mit den sich ausbildenden Grenzflächen zusammenhängen. Insbesondere in der Chemie- und Verfahrenstechnik sind solche Problemstellungen häufig anzutreffen und entsprechend viel Forschungsbedarf ist vorhanden. Allerdings liegt der Schwerpunkt der jeweiligen Forschungsarbeit und Modellentwicklung jeweils auf numerischen Simulationen für eine spezifische Morphologie: a) Verfahren zur Simulation von dispersen Strukturen, bei welchen die Grenzflächen durch das numerische Gitter nicht erfasst werden (Euler-Euler, Euler-Lagrange) und b) Verfahren, bei welchen die Grenzflächen aufgelöst werden (Volume-of-Fluid, Level-Set). Jedoch gibt es eine Vielzahl von technischen Fragestellungen, bei denen die auftretenden Morphologien – und damit das am besten geeignete Verfahren – nicht a priori bekannt sind. Hierzu gehören u. a. Flotationszellen, Kältemaschinen, biologische und chemische Reaktoren, Destillationskolonnen, Drall-basierte Abscheider oder Fliehkraftpumpen für mehrphasige Strömungen. Seit einiger Zeit werden für derartige Problemstellungen spezielle hybride Simulationsmethoden entwickelt: 2-Feld-Ansätze mit entsprechendem Morphologieblending, 4-Feld-Ansätze mit spezifischen numerisch motivierten Phasen, Drift-Flux-Methoden auf Volume-of-Fluid-Basis oder auch das Blending zwischen Simulationsmethoden wie Euler-Euler und Level-set.
Der vorliegende Beitrag stellt einen 4-Feld-Ansatz vor, welcher seit einiger Zeit am Helmholtz-Zentrum Dresden-Rossendorf in der quelloffenen Bibliothek OpenFOAM entwickelt und validiert wird. Die wesentlichen Entwicklungskriterien und -ziele sind:

• robuste Anwendbarkeit für ingenieurstechnische Fragestellungen in der Chemie- und Verfahrenstechnik,
• Anwendung eines einheitlichen Satzes von Gleichungen, welcher die verschiedenen Simulationsmethoden enthält (kein Blending zwischen den Methoden),
• für hochauflösende numerische Gitter sollen die Ergebnisse für aufgelöste Grenzflächen denen einer algebraischen Volume-of-Fluid-Simulation entsprechen,
• für niedrigauflösende Gitter sollen die Ergebnisse für disperse Strukturen denen des Euler-Euler-Verfahrens entsprechen,
• Phasen, welche eine aufgelöste Grenzfläche ausbilden, und Phasen, welche dispers in einer anderen Phase vorliegen, sind eigenständige numerische Phasen,
• ein Morphologieübergang zwischen aufgelösten und dispersen Strukturen soll über entsprechende Massentransfermodelle zwischen den numerischen Phasen realisiert werden und
• disperse Phasen sollen mit aufgelösten Grenzflächen interagieren können (Übergang, Aufplatzen, Schaumbildung).

The measurements of neutron capture cross sections of neutron-rich nuclei are challenging but essential for understanding nucleosynthesis and stellar evolution processes in the explosive burning scenario. In the quest of r-process abundances, according to the neutrino-driven-wind model, light neutron-rich unstable nuclei may play a significant role as seed nuclei that influence the abundance pattern. Hence, experimental data for neutron capture cross sections of neutron-rich nuclei are needed. Coulomb dissociation of radioactive ion beams at intermediate energy is a powerful indirect method for inferring capture cross section. As a test case for validation of the indirect method, the neutron capture cross section (n, γ ) for 14C was inferred from the Coulomb
dissociation of 15C at intermediate energy (600A MeV). A comparison between different theoretical approaches and experimental results for the reaction is discussed. We report for the first time experimental reaction cross sections of 28Na(n, γ ) 29Na, 29Na(n, γ ) 30Na, 32Mg(n, γ ) 33Mg, and 34Al(n, γ ) 35Al. The reaction cross sections were inferred indirectly through Coulomb dissociation of 29,30Na, 33Mg, and 35Al at incident projectile energies around 400–430 A MeV using the FRS-LAND setup at GSI, Darmstadt. The neutron capture cross sections were obtained from the photoabsorption cross sections with the aid of the detailed balance theorem. The reaction rates for the neutron-rich Na, Mg, Al nuclei at typical r-process temperatures were obtained from the measured (n, γ ) capture cross sections. The measured neutron capture reaction rates of the neutron-rich nuclei, 28Na, 29Na, and 34Al are significantly lower than those predicted by the Hauser-Feshbach decay model. A similar trend was observed earlier for 17C and 19N but in the case of 14C(n, γ ) 15C the trend is opposite. The situation is more complicated when the ground state has a multi-particle-hole configuration. For 32Mg, the measured cross section is about 40–90% higher than the Hauser-Feshbach prediction.

Magnetic dipole strength functions have been deduced from averages of large numbers of M1 transition strengths calculated within the shell model for the nuclides 105Cd, 106Cd 111Cd, and 112Cd. Enhancements of the M1 strengths toward low transition energy have been found for all nuclides considered. These properties are compared with those of experimental photon strength functions obtained from (3He,3He') experiments, which seem to indicate
a disappearance of the low-energy enhancement in the heavier isotopes.

The inherent three-dimensional topology of vNWs imposes several constraints to their fabrication and their integration in other circuits. We present here the use of Hydrogen silsesquioxane (HSQ) for the fabrication of single electron transistors (SETs) based on vNWs.

This work reports the CMOS compatible and monolithic fabrication of a conventional planar field effect transistor (FET) co-integrated with a quantum dot (QD) based single electron transistor (SET). The FET process fabrication is adapted to fulfill the restrictions imposed by the pre-fabricated SET, such as reduced thermal budget, extra protection layers and modified doping in order to obtain low threshold voltage. The resulting FET presents good subthreshold characteristics and the SET preserves its integrity at the end of the fabrication.

The extraction of metals such as copper or indium is essential for the economy, but inevitably associated with the generation of vast amounts of tailings. Especially flotation tailings lead to huge land consumption and are a potential source of environmental hazards. However, due to limited processing technologies in the past such mining waste typically contains remarkable concentrations of valuable elements. Therefore, it is sensible to combine modern resource with environmental technologies to supplement the recovery of valuables with the removal of hazardous substances such as arsenic or cadmium. In the ideal scenario the residues can be utilized for underground backfilling or dump construction.
The project partners GEOS, SAXONIA and HIF have started to develop, build and optimize a pilot plant for the processing of material from primary and secondary sources using bioleaching, metal extraction and elimination of hazardous components based on various research projects. The pilot plant, consisting of different modules, combines biotechnology with physical separation and processing technologies in an innovative and sophisticated way to recover valuables and remove pollutants. The bioleaching module leaches tailings in an airlift reactor by means of selected microorganisms under specific process conditions (pH, temperature, etc.). The obtained yields of up to 90% indium and 85-90% copper indicate the promising potential of this bioleaching technique. For the metal recovery module, it is planned to integrate the following main processing stages: solvent extraction, absorber columns (e.g. activated carbon, IX resin) and electrolysis. The so-called environmental module is designed as classical precipitation, flocculation and sedimentation unit for treatment of remaining process streams from the metal recovery module to eliminate hazardous substances. A future aim is running the mobile pilot plant directly at the tailings site.
An overview on the development of the modules, the equipment and the results that were obtained so far will be presented.

Hydrogen has the largest gravimetric energy density among all chemical fuels. At the same time, the density of gaseous H₂ is extremely low, which makes its compression to high pressures, liquefaction, or solid-state storage necessary for transport purposes. Liquid hydrogen (LH₂) can be transported in a dewar under atmospheric pressure, but this requires energy-intensive cooling down to 20 K. Magnetocaloric materials have great potential to revolutionize gas liquefaction to make LH₂ more competitive as fuel. In this paper, we investigate a series of Laves-phase materials regarding their structural, magnetic, and magnetocaloric properties in high magnetic fields. The three compounds HoAl₂, Ho_0.5Dy_0.5Al₂, and DyAl₂ are suited for building a stack for cooling from liquid-nitrogen temperature (77 K) down to the boiling point of hydrogen at 20 K. This is evident from our direct measurements of the adiabatic temperature change in pulsed magnetic fields, which we compare with calorimetric data measured in a static field. With this methodology, we are now able to study the suitability of magnetocaloric materials down to low temperatures up to the highest magnetic fields of 50 T.

Quantum spin liquids are exotic states of matter that form when strongly frustrated magnetic interactions induce a highly entangled quantum paramagnet far below the energy scale of the magnetic interactions. Three-dimensional cases are especially challenging due to the significant reduction of the influence of quantum fluctuations. Here, we report the magnetic characterization of K₂Ni₂(SO4)₃ forming a three-dimensional network of Ni²⁺ spins. Using density functional theory calculations, we show that this network consists of two interconnected spin-1 trillium lattices. In the absence of a magnetic field, magnetization, specific heat, neutron scattering, and muon spin relaxation experiments demonstrate a highly correlated and dynamic state, coexisting with a peculiar, very small static component exhibiting a strongly renormalized moment. A magnetic field B ≳ 4 T diminishes the ordered component and drives the system into a pure quantum spin liquid state. This shows that a system of interconnected S = 1 trillium lattices exhibits a significantly elevated level of geometrical frustration.

Metallic antiferromagnets with broken inversion symmetry on the two sublattices, strong spin-orbit coupling, and high Neel temperatures offer alternative opportunities for applications in spintronics. Especially Mn₂Au, with a high Neel temperature and high conductivity, is particularly interesting for real-world applications. Here, manipulation of the orientation of the staggered magnetization, (i.e., the Neel vector) by current pulses was recently demonstrated, with the readout limited to studies of anisotropic magnetoresistance or x-ray magnetic linear dichroism. Here we report on the in-plane reflectivity anisotropy of Mn₂Au(001) films, which are Neel vector aligned in pulsed magnetic fields. In the near-infrared region, the anisotropy is approximately 0.6%, with higher reflectivity for the light polarized along the Neel vector. The observed magnetic linear dichroism is about 4 times larger than the anisotropic magnetoresistance. This suggests the dichroism in Mn₂Au is a result of the strong spin-orbit interactions giving rise to anisotropy of interband optical transitions, which is in line with recent studies of electronic band structure. The considerable magnetic linear dichroism in the near-infrared region could be used for ultrafast optical readout of the Neel vector in Mn₂Au.

We report the crystal structure and magnetic behavior of the 4d³ spin-3/2 silicophosphate MoP₃SiO₁₁ studied by high-resolution synchrotron x-ray diffraction, neutron diffraction, thermodynamic measurements, and ab initio band-structure calculations. Our data revise the crystallographic symmetry of this compound and establish its rhombohedral space group (R¯3c) along with the geometrically perfect honeycomb lattice of the Mo³⁺ ions residing in disconnected MoO₆ octahedra. Long-range antiferromagnetic order with the propagation vector k = 0 observed below T_N = 6.8 K is a combined effect of the nearest-neighbor in-plane exchange coupling J ≃ 2.6 K, easy-plane single-ion anisotropy D ≃ 2.2 K, and a weak interlayer coupling J_c ≃ 0.8 K. The 12% reduction in the ordered magnetic moment of the Mo³⁺ ions and the magnon gap of Δ ≃ 7 K induced by the single-ion anisotropy further illustrate the impact of spin-orbit coupling on the magnetism. Our analysis puts forward single-ion anisotropy as an important ingredient of 4d³ honeycomb antiferromagnets despite their nominally quenched orbital moment.

Stoff- und Energieumwandlungsprozesse in technischen Apparaten sind oft an Mehrphasenströmungen gekoppelt. Beispiele dafür sind Chemiereaktoren, Stoffaustauschapparate, Kraftwerksanlagen oder Abwasserbehandlungsanlagen. Für die Modellierung der Strömungsvorgänge wurden in der jüngeren Vergangenheit numerische Berechnungsverfahren der Computational Fluid Dynamics entwickelt. Für diese besteht immer wieder die Aufgabe, sie mit realen Messdaten aus Strömungsexperimenten unter prozessähnlichen Bedingungen zu validieren bzw. aus solchen Messdaten Modelle und Korrelationen abzuleiten.
Der Vortrag gibt einen Einblick in die Nutzung innovativer schneller Bildgebungsverfahren für Mehrphasenströmungen für diesen Zweck. Vorgestellt werden die Gittersensortechnik sowie die ultraschnelle Röntgentomographie, welche am Helmholtz-Zentrum Dresden-Rossendorf entwickelt wurden. Mit beiden Bildgebungsverfahren ist die tomographische Analyse von Mehrphasenströmungen mit Bildraten von mehr als 1000 Bildern pro Sekunde sowie einer räumlichen Auflösung im Millimeterbereich möglich. Ihre Anwendung wird anhand verschiedener Beispiele für die Optimierung energieintensiver Prozesse, wie etwa Destillation und Abwasserbehandlung, exemplarisch diskutiert.

Multiphase flows are to be found in many production processes in the process industry. Examples are bubble column reactors, distillation columns, fluidized beds and many more. Measuring process parameters in such systems is very difficult because most sensors are disturbed in their fundamental measuring principles by the presence of particles and interfaces. Especially in fundamental fluid mechanics science, there is a growing need for imaging techniques for studying multiphase flows. There, the derivation of so-called CFD-grade data from fluid dynamics experiments requires imaging techniques with high spatial resolution, non-intrusiveness and ability to deal with the opacity of multiphase mixtures, walls and inserts in process vessels and their mock-ups. The presentation will give an overview of the state of the art of selected tomographic imaging techniques and discuss their application in solving chemical engineering problems.

Deep Reinforcement Learning (DRL) provides a potential toolset that enables industrial robots to autonomously learn manipulation skills, but the learning efficiency (success rate within certain learning episodes) is the bottleneck. In this work, we ascertained well-designed environmental observations to be vital for improving efficiency. To determine the impacts of different observations, we conducted simulation experiments of robots grasping, and evaluated three popular categories of environment observations -positions of the Tool-Center-Point, raw images from a fixed viewpoint camera, and image features (Sobel, Laplacian, HOG, LBP). The results indicate “image features” proved to be superior to the others, they contribute to higher success rate and learning speed.

In this first UMB-II project-meeting, the results of the first 6 months are summerized and presented. HZDR fucusses on the set up of microcosm-experiments and presents the first data.

Technetium (Tc) is a radioactive element, 99-Tc being its most abundant isotope. 99-Tc is mainly generated by anthropogenic sources like nuclear power plants, nuclear weapon detonations (99-Tc is the fission product of 235-U and 239-Pu), and hospitals due to its use in radiodiagnostics (99-Tc is the daughter of 99m-Tc). The emission of 99-Tc is of environmental concern since it is a b- emitter with a long life time (0.213 million years) and a high mobility in groundwater under oxic conditions. Therefore, a deep understanding of the environmental behavior of Tc is crucial to ensure a safe Tc storage in a nuclear waste repository and the protection of the environment.

The environmental behavior of Tc, its bioavailability, and its mobility in groundwater are ruled by environmental conditions like redox conditions, pH, presence of ions or minerals, and temperature among others. The knowledge about basic Tc chemistry helps to identify and understand the environmental conditions under which Tc migration is limited. Additionally, it allows for the development of possible Tc scavengers for remediation of polluted sites.

At the Institute of Resource Ecology (IRE) we study Tc immobilization by various natural materials such as pyrite (FeS₂) and materials found in nuclear waste repositories, such as green rust (Fe(II)-Fe(III) hydroxide). To answer the question, how Tc interacts with these materials, we employ a multitude of experimental techniques including X-ray diffraction, X-ray absorption spectroscopy (XAS), X-ray photoelectron spectroscopy (XPS), Raman microscopy, scanning electron microscopy (SEM), and geochemical modeling approaches. This allows us to obtain an in-depth understanding of Tc chemistry, which can be used to develop and improve Tc scavengers and to build a safe nuclear waste repository.

Techntium-99 (⁹⁹Tc) is one of the most concerning fission products due to its long half-life (2.14∙105 years) and the high mobility of the anion pertechnetate (TcO₄⁻).
Tc migration decreases when Tc(VII) is reduced to Tc(IV). This scavenging step is carried out by Fe(II) minerals, which have been widely studied due to their versatility, low cost and ubiquity. Green rust is a Fe(II)-Fe(III) hydroxide that possesses adsorption, anion exchange and reduction capabilities. Its presence is expected in the near- and far-field of a nuclear waste repository because it is an iron corrosion product, and it is also formed in the environment when Fe²⁺ interacts with Fe(III) minerals. Thus, further studies are needed to both identify the optimal Tc scavenging conditions by green rust and the mechanism responsible of Tc retention. Batch contact studies have been performed under a wide range of conditions, i.e. pH (3-11), Tc concentration (nM-mM), and ionic strength (0-0.1 M). X-ray powder diffraction, Raman microscopy, X-ray photoelectron spectroscopy (XPS), and X-ray absorption spectroscopy (XAS) provided information on Tc oxidation state and speciation as well as on secondary redox products related to the Tc interaction with chloride green rust (GR(Cl)). In addition, re-oxidation experiments have been performed for one year to analyze the Tc retention reversibility. The results show that GR(Cl) removes Tc from solution with efficiencies between 80% (Kd = 8.0∙10³ mL/g) and ≈100% (Kd = 9.9∙10⁵ mL/g) for pH > 6.0.
In contrast, Tc removal for pH < 6.0 drops with decreasing pH, and ranges from 80% to 50% (Kd = 2.0∙10³ mL/g), reaching a minimum at pH 3.5. XPS analysis reveals the predominance of Tc(IV) at all evaluated pH values (3.5 to 11.5), supporting that Tc reductive immobilization is the main retention mechanism. Re-oxidation experiments show that Tc is slowly solubilized when time increases.
The analysis of the extended X-ray absorption fine structure (EXAFS) reveals a change on Tc(IV) environment depending on pH and Tc loading. The most probable structural rearrangements are represented by Tc(IV) sorption on Fe(III) minerals formed as secondary phases with Tc polynuclear species contribution.

Microbial consortia are proven to be one of the most effective tools for the decolorization of textile industrial dyes and effluent. The microbial consortium offers several benefits in bioremediation, some of them include the faster rate of dye degradation and high efficiency, tolerance to drastic environmental changes, possession of concerted metabolic activities due to presence of multiple microbial species that carry out maximum catalysis of dye molecule or sometimes complete mineralization, and its feasibility in practical scale operations due to less requirements of sterile conditions and cost effectiveness. This chapter critically summarizes the basic principles of microbial interactions such as mutualism and commensalism as the most valuable microbial relationships within the consortium that are beneficial for the bioremediation of wastewater. Several different microbial consortia which combined the microbial species of bacteria, fungus, yeast, along with algae and plants which have been used for the treatment of textile dyes/effluent have been thoroughly evaluated. All combinations have their own advantages and disadvantages, which have been explored herein. Bacterial species are fast growing microorganisms while fungal species contain highly catalytic enzymatic system, thus their combinations have been quite successful. Microalgae and plants have recently attracted researcher because of their potential of bioremediation and subsequent utilization of their biomass in biofuel generation which is commercially beneficial along with environmentally sustainable approach. Moreover, this chapter provides a brief introduction on newly emerging high-throughput techniques that deal with the engineering of synthetic microbial consortium for bioremediation and environmental cleanup.

Objective: Industrial wastewaters are secondary sources of many critical and base metals. Recovering these metals from such waste streams helps in resource recycling and reduce the environmental burden. However, such a recovery is challenging due to the low concentration of target metals and the presence of other unwanted metals at higher concentrations. Ion flotation is a promising separation process for resource recycling of metals from secondary sources. However, secondary pollution by used chemicals and low selectivity amongst ionic species limit its practical application so far. Thus, there is a need to develop new ion collectors, which are highly selective, efficient, and ecofriendly. Microbial biomolecules, which can act as complexing agent and can bind selectively to specific metal ionic species are attractive alternative. Biosurfactants are microbial surface-active molecules having both hydrophilic and hydrophobic groups, and therefore have surface activity and metal complexing ability making them an interesting candidate for flotation reagent. Rhamnolipid, a glycolipid type of biosurfactant, is reported to complex with variety of metals. In order to improve the application of biosurfactant in these processes, a comprehensive and systematic investigation of their performance and behavior as an ion collector is required. Our objective is to provide an insight into the surface activity, foamability and foam characterization for rhamnolipid for their application in bioionflotation. In the current study, rhamnolipid was investigated for its application as an ion collector in BioIonFlotation for Ga recovery.
Results: Rhamnolipid exhibits extensive foaming over a wide range of pH. Foam produced by rhamnolipid alone has higher foam stability making it difficult to collect the
flotation concentrates. Addition of 1,2-decanediol introduces the little destability to this foam and also aids in concentrate collection.
Aggregation studies – Mixing of rhamnolipid and Ga solutions resulted in colloidal suspension. These colloidal interactions were studied in presence and absence of Ga and/or 1,2 decaneciol by dynamic light scattering. The aggregate size of rhamnolipid molecules was largely influenced by the presence of Ga and/or 1,2 decanediol. Increase in aggregate size, indicated that interaction of rhamnolipid with either or both of them boosted the aggregation process.
Dynamic surface activity – Presence and absence of Ga and/or 1,2 decaneciol had significant impact on dynamic surface activity of rhamnolipid. Presence of Ga shifted the surface activity curve of rhamnolipids. This change in trend can be attributed to the complexation of rhamnolipid with Ga that lead to longer diffusion at the sub-surface and then to interface resulting in higher surface ages. Addition of 1,2 decanediol had no such effect, whereas presence of both contributed in further shifting of the surface activity curve (Fig. 1).
Foam characterization – Foam produced by rhamnolipid was characterized by dynamic foam analyzer. Interaction of rhamnolpid with Ga and 1,2 decanediol or both, changed the foaming behavior of rhamnolipid. Images of foam revealed the differences in size and shape of bubbles as well as their development.
Conclusion: The study investigated the role of rhamnolipid biosurfactant as an ion collector for its application in flotation. The influence of Ga, as target metal and 1,2 decanediol as additional frother on properties of rhamnolipid were evaluated and found to have a significant impact. Such studies provide in-depth insights on the parameters influencing the properties of flotation collectors and provide the basis for the development of the bioionflotation process.

In the effort of achieving high-energetic ion beams from the interaction of ultrashort laser pulses with a plasma, volumetric acceleration mechanisms beyond Target Normal Sheath Acceleration have gained attention.
A relativisticly intense laser can turn a near critical density plasma slowly transparent, facilitating a synchronized acceleration of ions at the moving relativistic critical density front. While simulations promise extremely high ion energies in in this regime, the challenge resides in the realization of a synchronized movement of the ultra-relativistic laser pulse ($a_0\gtrsim 30$) driven reflective relativistic electron front and the fastest ions, which imposes a narrow parameter range on the laser and plasma parameters. We present an analytic model for the relevant processes, confirmed by a broad parameter simulation study in 1D- and 3D-geometry. By tayloring the pulse length and plasma density profile at the front side, we can optimize the proton acceleration performance and extend the regions in parameter space of efficient ion acceleration at the relativistic relativistic density surface.

Hydrocarbons are abundant in icy giant planets like Uranus and Neptune. Their interiors are governed by extreme conditions with pressures of hundreds of gigapascals and temperatures of thousands of kelvins. It is possible to generate such extreme conditions in materials on a nanosecond timescale via laser-driven shock compression in the laboratory. A simple representative of hydrocarbons for use in the laboratory is polystyrene (C₈H₈). The formation of nanodiamonds from laser-induced shock compression of polystyrene was demonstrated at the Linac Coherent Light Source (LCLS) via 𝘪𝘯 𝘴𝘪𝘵𝘶 X-ray diffraction (XRD). This technique is based on driving two time-delayed shock waves through the material, such that they overlap at the sample rear side. Subsequently, a rarefaction wave releases the material at hypervelocity. The goal of the current work is the physical capture, extraction and characterisation of those generated nanodiamonds to better understand their formation process. In a larger framework, the project pursues the long-standing goal in condensed matter physics to recover metastable structures that form under extreme pressure and temperature conditions. This work presents an analysis of 𝘪𝘯 𝘴𝘪𝘵𝘶 XRD data deducing estimates of nanodiamond nucleation rates relevant to planetary interiors observed in the above mentioned experiment at LCLS and compares them to the latest theoretical model. Furthermore, seven recovery experiments, among them four recovery-only campaigns, were designed, prepared and conducted with the support of our working group and an eighth one was designed and prepared. High speed recordings were obtained giving unprecedented insights into the dynamics of the hypervelocity ejecta cloud and its impact into the various catcher types made from different materials. First analysis campaigns including chemical procedures for sample preparation, Raman spectroscopy, X-ray diffraction, dynamic light scattering, scanning and transmission electron microscopy, and tomography were arranged and some performed. Various collaborations were initiated, that among others enabled the usage of state-of-the-art materials and diagnostics, access to other facilities and support through simulations. The thesis provides a solid foundation for further research taking on the challenging task of recovering the nanodiamonds formed via laser-induced shock compression of hydrocarbons. This research can have crucial implications for planetary interior models of the icy giant planets.

After a short overview about the activities of our research group the concept of selective transmitter coatings on top of black body absorbers for the use in high-temperature solar thermal applications will be introduced.[1,2] Solar selective transmitters, which are also called heat mirrors, are characterized by a high solar transmittance and a high thermal reflectance. They can consist either of dielectric/metal/dielectric multilayers or of transparent conductive oxides (TCOs),[3] but only the latter one’s are suitable for high-temperature applications. The design of a TCO on top of a black body has a series of advantages compared to multilayer- or cermet-based solar-selective coatings (SSCs). Bare absorbers can be transformed into selective ones, the functionality is almost independent on film thicknesses, the fabrication is relatively easy and the concept is adaptable to specific requirements with respect to the operation temperature of the solar-thermal application.
The conceptual introduction will be followed by a review of recent developments in the field, which include the excellent high-temperature in-air stability of such type of solar coating when based on Sn-doped In₂O₃ (ITO).[4] In the main part of the talk, the development, optical modelling, properties and thermal stability of another TCO, Ta-doped SnO₂, are reported.[5] Its cutoff, i.e. the wavelength where it changes from transmitting to reflecting, is tunable from 1.7 µm to 2.4 µm. The optical properties of SnO₂:Ta are almost independent on the film thickness. The TCO is stable up to 800 °C in high vacuum and in air for 12 hours (at least) as shown by ion beam analysis, X-ray diffraction, ellipsometry and reflectometry. When the SnO₂:Ta is deposited on silicon and glassy carbon transforms these bare absorbers into selective ones. Finally, as part of the whole SSC concept, the formation, structure, and optical properties of dense, PVD-grown CuCr₂O₄ thin films is reported. This potential high-temperature absorber is obtained in high purity from as-deposited samples by a simple in-air annealing step at 800 °C and absorbs light in the whole solar range from 300 nm to 2500 nm.[6]

[1] Kennedy, C. E. Review of Mid- to High-Temperature Solar Selective Absorber Materials. Report No. NREL/TP-520-31267, (NREL - National Renewable Energy Laboratory, Golden, Colorado, USA, 2002).
[2] Granqvist, C. G. Transparent conductors as solar energy materials: A panoramic review. Solar Energy Materials and Solar Cells 91, 1529-1598, doi:10.1016/j.solmat.2007.04.031 (2007).
[3] Fan, J. C. C. & Bachner, F. J. TRANSPARENT HEAT MIRRORS FOR SOLAR-ENERGY APPLICATIONS. Applied Optics 15, 1012-1017, doi:10.1364/ao.15.001012 (1976).
[4] Wang, H., Haechler, I., Kaur, S., Freedman, J. & Prasher, R. Spectrally selective solar absorber stable up to 900 degrees C for 120 h under ambient conditions. Solar Energy 174, 305-311, doi:10.1016/j.solener.2018.09.009 (2018).
[5] Lungwitz, F. et al. Transparent conductive tantalum doped tin oxide as selectively solar-transmitting coating for high temperature solar thermal applications. Solar Energy Materials and Solar Cells 196, 84-93, doi:10.1016/j.solmat.2019.03.012 (2019).
[6] Krause, M. et al. Formation, structure, and optical properties of copper chromite thin films for high-temperature solar absorbers. Mater. 18, doi:10.1016/j.mtla.2021.101156 (2021).

The presentation will give a brief overview of microbial leaching in general and uranium ore leaching in particular. The microbial metabolism and its influencing variables as well as the chemistry and the actual technical process will be discussed. Finally, the advantages and disadvantages of the biotechnological process are compared to a conventional process and the main challenges in this context are mentioned.

Single Electron Transistors (SETs) open the way to semiconductor devices with extremely low power consumption. Quantum mechanical effects are used in such transistors: field-controlled tunneling of single electrons from a source to a drain via a quantum dot. SETs can be manufactured as thin Si pillars (source and drain) with a Si oxide layer in-between containing one Si quantum dot (Fig. 1). After SiOx formation by ion beam mixing, a thermally activated phase separation including Ostwald ripening results in a self-organization of Si nanocrystals in the SiO2 layer acting as Si quantum dots (Si NDs). For SET operation at room temperature, the diameter of the Si pillars needs to be < 12 nm, the Si ND diameter must be in the range of 2…3 nm and the distances between Si NDs and source/drain cannot be larger than 1.5 nm allowing quantum mechanical tunneling of the electrons.
Thus, Transmission Electron Microscopy (TEM) must be used for the structural characterization of these SETs. Si NDs inside the SiO2 matrix can only be detected by using the Si plasmon loss in the energy-filtered TEM mode. TEM sample preparation is challenging because of the very small 3D structure of the pillars (Fig.2) and the need for very thin TEM lamellae (30…40 nm in thickness). The Focused Ion Beam (FIB) lift-out technique can be used to prepare such samples. Setting markers and gradual thinning of the lamella from both sides (with TEM inspection in between) is necessary.
Surprisingly, comprehensive TEM studies uncovered that the oxide layer of a Si/ SiO2/Si layer stack can become dramatically thinner in pillars fabricated from this stack by Reactive Ion Etching (RIE). The oxide layer thinning depends on the pillar diameter. For instance, an originally 8 nm thick SiO2 layer is reduced to 2.6 nm in 15 nm diameter pillars. In order to prove that this oxide shrinkage is caused by RIE and not by sample preparation the most critical process in the FIB preparation - which is the electron-beam-assisted carbon-protection-layer deposition - was analyzed in detail: pillars were irradiated with different electron doses and then, the SiO2 thickness was measured in the TEM. As can be seen in Fig. 3 there is a clear influence of the electron dose on the oxide thickness. This can be explained by charge accumulation in pillar Si caps (drain), followed by dielectric breakdowns through filament formation across the SiO2 layer accompanied by Si oxide dissociation and oxygen emanation from the SiO2 disc rim of the pillars. However, as can be seen in Fig. 3 the FIB-caused contribution to the oxide thickness reduction is only a small part. The main contribution comes from the pillar RIE process based on the same physical reason (charging of the pillar Si caps).
This work was supported by the European Union’s H-2020 research project ‘IONS4SET’ under Grant Agreement No. 688072

Künstliche Intelligenz als Überbegriff steht schon länger im Fokus von Klinikern, Gesundheitsökonomen und medizinischen Wissenschaftlern. Entdeckungen in diesem weiten Feld sind aber nur vereinzelt im klinischen Alltag sichtbar, da insbesondere die diagnostische Entscheidungshoheit dem Menschen zugestanden wird. Doch steht schon heute fest: Der Einsatz von künstlicher Intelligenz wird nach und nach zu einem Wandel in der Medizin führen.

Heavy hydrogen isotopes are an essential resource with multiple applications in energy production, medicine and science. Unfortunately, the relative scarcity of heavy hydrogen in comparison to the much more abundant light hydrogen makes the enrichment of the heavy isotopes extremely challenging. State-of-the-art separation methods based on chemical exchange remain energy-consuming processes. In this thesis, density functional and ab initio methods are used to make several contributions to the investigation of one alternative approach to isotope separation: the isotopologue-selective adsorption of hydrogen at undercoordinated metal sites based on the different zero-point energy of adsorption of the isotopologues.

Because the zero-point energy is proportional to the curvature of the potential energy surface, which in turn correlates with the adsorption energy, stronger adsorption should in principle also lead to higher selectivity. Therefore, in the first part, the prerequisites for a high adsorption energy are investigated. It is concluded that main contributors are the chemical nature of the metal site (presence of d orbitals) and very acute ligand-metal-ligand angles, whereas the nature of the ligands seems to play a minor role.

The second part focuses on the selectivity-enhancing effect of confinement introduced by a pore around the adsorption site. It is found that confinement does not play a significant role in Cu(I)-MFU-4l. Although some confinement may be introduced via appropriate modifications of the linker, it is found that this comes at the cost of a sharp loss in H₂ affinity. Studying a more strongly binding model, it is nevertheless concluded that confinement can indeed significantly enhance H₂ isotopologue selectivity at very strong adsorption sites.

B₁₂X₁₁⁻ (X = H, F, Cl, Br, I, CN), a system showing very strong H₂ adsorption and a high D₂ /H₂ selectivity is investigated in the third part.

In the fourth part, the CoRE MOF database is screened for potential H₂-affine sites based on geometric criteria. Some promising adsorption site motifs are identified, studied with preliminary DFT calculations and their deeper investigation in future works is envisioned.

To conclude, this thesis advances the field of isotopologue-selective H₂ adsorption by identifying both general structural prerequisites for high selectivity as well as specific model systems and structural motifs worthy of further study.

The crystal structure of Sc3Ir4Si13+x (x = 0.22) [space group Pm3 ̅n, a = 8.4651(1) Å] is found to be a new disordered variant of the primitive cubic Yb3Rh4Sn13 Remeika prototype. The silicide is stable in the narrow temperature range of 1283-1397 °C and reveals metallic properties. The crystal structure of Sc4Ir7Ge6 [U4Re7Si6 type, space group Im3 ̅m, a = 8.1397(8) Å] is refined for the first time. The electronic band structure calculations reveal that the properties of this germanide can be explained based on the free electron gas model. Both compounds reveal close structural relationships to the simple perovskite structure.

Unusually high uranium (U) concentrations (up to 175 μg/L) have been measured in groundwater at depths between 400 and 650 m at the Forsmark site, eastern Sweden. Since it is unlikely that such high concentrations formed under the stagnant and low redox groundwater conditions that currently prevail, this study employs U-series isotopes to understand how the recent evolution (<1 Ma) of the flow system has influenced the observed U distribution. Material from fractures as deep as 700 m along the assumed flow route was subject to U-series disequilibrium (USD) measurements, as well as sequential extractions (SE) and U redox-state analyses that revealed the U-series activity ratios in the bulk and soluble fraction of the fracture precipitates. Uranium isotope data collected over several years of annual groundwater monitoring were scrutinized to evaluate the U sources and U exchange in fractures located in high-U groundwater sections. Numerical simulations with the experimental data were used to study evolution of U-series isotope composition in a fracture in the highest U section at ~500 m depth under various U mobility scenarios. The results show that U redistribution in fractures with certain dissolution/deposition flux ratios during periodic water intrusions, driven by glaciation and deglaciation events during the last 120 ka, can explain the U anomaly in the groundwater.

Proceedings of Machine Learning Research

Helmholtz AI has been available for members of ARD since its inception 2019/20. In this presentation, I'd like to present the current status of Helmholtz AI consultancy for matter research in Helmholtz. I'd provide sneak previews into past and ongoing vouchers we embarked upon for the accelerator physics community. Last but not least, I'll discuss challenges we faced along the way and will highlight some future directions if time allows.

A jupyter notebook that can predict the shoe size of a person based on their gender, height and weight. This is a notebook meant for training purposes to show case how public data can be used to train a machine learning predictor.

This notebook uses a public crowd-sourced dataset from https://doi.org/10.5281/zenodo.5541145 to conduct the training.

This data set was crowdsourced at the 2021 Helmholtz MT ARD ST3 meeting from attendants of the Machine Learning Tutorial on Sep 30, 2021. For more details on the event, see
https://indico.desy.de/event/28823/

The talk gives an overview on the publication of an (PaN) experiment in general, including data and software publication. An additional overall workflow describes the dependencies between all data objects with the aim to create a comprehensible experiment. The live demo introduces our training catalogue developed in WP5 with the special workflow feature.

A definition of the most suitable training materials for PaN communities in accordance with the requirements and recommendations made by the targeted e-platform providers.

A demonstrator for using e-learning platforms was developed and provided by HZDR in the frame of the ExPaNDS project.

Polyamines are highly attractive vectors for tumor targeting, particularly with regards to the development of radiolabeled probes for imaging by positron emission (PET) and single-photon emission computed tomography (SPECT). However, the synthesis of selectively functionalized derivatives remains challenging owing to the presence of multiple amino groups of similar re-activity. In this work, we established a synthetic methodology for the selective mono-fluorobenz(o)ylation of various biogenic diamines and polyamines as lead compounds for the perspective development of substrate-based radiotracers for targeting polyamine-specific membrane transporters and enzymes such as transglutaminases. To this end, the polyamine scaffold was constructed by solid-phase synthesis of the corresponding oxopolyamines and subsequent re-duction with BH₃/THF. Primary and secondary amino groups were selectively protected using Dde and Boc as protecting groups, respectively, in orientation to previously reported proce-dures, which enabled the selective introduction of the reporter groups. For example, N¹-FBz-spermidine, N⁴-FBz-spermidine, N⁸-FBz-spermidine, and N¹-FBz-spermine and N⁴-FBz-spermine (FBz=4-fluorobenzoyl) were obtained in good yields by this approach. The advantages and disadvantages of this synthetic approach are discussed in detail and its suitability for radiolabeling was demonstrated for the solid-phase synthesis of N¹-[¹⁸F]FBz-cadaverine.

Species’ life-history traits have a wide variety of applications in ecological and conservation research, particularly when assessing threats. The development and growth of global species’ trait databases are critical for improving trait-based analyses; however, it is vital to understand the gaps and biases in the available data.
We reviewed bat wing morphology data, specifically mass, wingspan, wing area, wing loading, and aspect ratio, to identify issues with data reporting and ambiguity. Additionally, we aimed to assess taxonomic and geographic biases in trait data coverage. We found that most studies used similar field methodology, but that data reporting and quality were inconsistent/poor. Additionally, we noted several issues regarding semantic ambiguity in trait definitions, specifically around what constitutes wing area. Globally, we found that bat wing morphology trait coverage was low. Only six bat families had ≥40% trait coverage, and, of those, none consisted of more than 11 species in total. We found similar biases in trait coverage across International Union for Conservation of Nature Red List categories, with threatened species having lower coverage.
Geographically, North America, Europe, and the Indomalayan regions exhibited higher overall trait coverage, while both the Afrotropical and Neotropical ecoregions showed poor trait coverage.
The underlying biases and gaps in bat wing morphology data have implications for researchers conducting global trait-based assessments. Implementing imputation techniques may address missing data, but only for smaller regional subsets with substantial trait coverage. Due to generally low overall trait coverage, increasing species’ representation in the database should be prioritised. We suggest adopting an Ecological Trait Standard Vocabulary to reduce semantic ambiguity in bat wing morphology traits, to improve data compilation and clarity. Additionally, we advocate that researchers adopt an Open Science approach to facilitate the growth of a bat wing morphology trait database.

Autonomous vehicles (AV) are expected to play a key role in the future of transportation, introducing a disruptive yet potentially beneficial change for vehicle-wildlife interactions. However, this assumption has not been critically examined. Here, we introduce a new conceptual framework covering the intersection between AV technological innovation and wildlife conservation to reduce wildlife-vehicle collisions. We suggest future research within this framework to focus on developing robust warning systems and animal detection methods for AV systems, and to incorporate wildlife-vehicle interactions into decision-making algorithms. With large-scale deployment a looming reality, it is vital to incorporate conservation and sustainability into the societal, ethical, and legal implications of AV technology. We appeal for further debate and interdisciplinary collaborations between scientists, developers, and policymakers.

In recent years, short, pulsed laser ablation has been gaining popularity for machining small scale test geometries from bulk samples and for efficient serial sectioning. These laser-based techniques are being added to the toolbox in material science, which makes it necessary to understand the changes in the material that occur from the laser-material interaction. Positron annihilation spectroscopy is a unique, nondestructive technique to investigate small defects in materials difficult to investigate by other tools. In this work, Doppler broadening and positron lifetime annihilation spectroscopy are utilized to help quantify the damage in materials treated with short, pulsed lasers. Using a femtosecond laser on single crystal silicon, this manuscript shows that clusters of vacancy-like defects and small voids increase systematically with laser power. The damage induced by the laser can also reach to micrometer depths.

The incident ion defines the interaction mechanism with the sample surface caused by the energy deposition and thus has significant consequences on resulting nanostructures [1]. Therefore, we have extended the FIB technology towards the stable delivery of multiple ion species by liquid metal alloy ion sources (LMAIS) [2].
These LMAIS provides single and multiple charged ion species of different masses. As an example we introduce the GaBiLi LMAIS [3]. Such “universal” source enables high resolution imaging with light Li ions and sample modification with Ga or heavy polyatomic Bi clusters, all coming from the same ion source. Light ions are of
increasing interest due to the available high resolution in the nanometer range and their special chemical and physical behavior in the substrate. We compare helium and neon ion beams from a helium ion microscope with beams such as lithium, boron, and silicon, obtained from a mass-separated FIB using a LMAIS with respect
to the imaging and milling resolution, as well as the current stability [4]. The bombardment of solids by poly-atomic (cluster) ions leads to nonlinear collision cascades in near-surface regions. In comparison with linear cascades by monoatomic ions, much higher energy deposition occurs up to local surface melting [5]. Here, we also report the study on the sputter yield of Si under the bombardment by atomic Bi+ and cluster Bin+ (n = 2-4) ions with the same specific energy related to one incidence single atom [6].
[1] P. Mazarov, V. Dudnikov, A. Tolstoguzov, Electrohydrodynamic emitters of ion beams, Phys. Usp. 63
(2020) 1219.
[2] L. Bischoff, P. Mazarov, L. Bruchhaus, and J. Gierak, Liquid Metal Alloy Ion Sources – An Alternative
for Focused Ion Beam Technology, Appl. Phys. Rev. 3 (2016) 021101.
[3] W. Pilz, N. Klingner, L. Bischoff, P. Mazarov, and S. Bauerdick, Lithium ion beams from liquid metal
alloy ion sources, JVSTB 37(2), Mar/Apr (2019) 021802.
[4] N. Klingner, G. Hlawacek, P. Mazarov, W. Pilz, F. Meyer, L. Bischoff, Imaging and Milling Resolution
of Light Ion Beams from HIM and Liquid Metal Alloy Ion Source driven FIBs, Beilstein J. Nanotechnol. 11
(2020) 1742.
[5] L. Bischoff, K.-H. Heinig, B. Schmidt, S. Facsko, and W. Pilz, Self-organization of Ge nanopattern under
erosion with heavy Bi monomer and cluster ions, Nucl. Instr. Meth. B 272 (2012) 198.
[6] A. Tolstogouzov, P. Mazarov, A. Ieshkin, S.Belykh, N. Korobeishchikov, V. Pelenovich, D.J. Fu,
Sputtering of silicon by atomic and cluster bismuth ions: An influence of projectile nuclearity and specific
kinetic energy on the sputter yield, Vacuum 188 (2021) 110188.

Focused Ion Beam (FIB) processing is established as a well-suited and promising technique in R&D in nearly all fields of nanotechnology for patterning and prototyping on the μm-scale and below. Liquid Metal Alloy Ion Sources (LMAIS) represent an alternative to expand the FIB application fields beside all other source concepts [1]. Due to the interest on light elements, especially boron, various alloys were investigated and characterized. In this contribution we will describe Co31Nd64B5 as the most promising alloy in more detail. The mass spectrum of such a source was obtained in a VELION FIB-SEM system (Raith GmbH) [2]. The source operation life time was longer than 600 μAh and a first imaging characterization showed a lateral resolution of (30 ± 5) nm so far. This LMAIS is suited for several mass-filtered FIB applications like implantation, high rate sputtering, surface patterning or ion lithography [3]. The switching between the certain ion species. B – very light, suitable for ion lithography or writing p-type doping. Co – medium mass for applications in the field of nano-magnetics or CoSi2 for ion beam synthesis of conductive nano-structures on Si. Finally Nd as double charged heavy ion for ion sputtering. The change between ion species can be done in seconds and leads to remarkable expansion of the application spectrum of FIB technology.
[1] L. Bischoff, P. Mazarov, L. Bruchhaus, and J. Gierak, Liquid Metal Alloy Ion Sources - An Alternative for Focused Ion Beam Technology; Appl. Phys. Rev. 3 (2016) 021101.
[2] L. Bischoff, N. Klingner, P. Mazarov, W. Pilz, and F. Meyer, Boron Liquid Metal Alloy Ion Sources for special FIB applications, JVST B 38 (2020) 042801.
[3] L. Bruchhaus, P. Mazarov, L. Bischoff, J. Gierak, A. D. Wieck, and H. Hövel, Comparison of Technologies for Nano Device Prototyping with a Special Focus on Ion Beams – A Review,
Appl. Phys. Rev. 4 (2017), 011302.

The SARS-CoV-2 virus has spread around the world with over 100 million infections to date, and currently many countries are fighting the second wave of infections. With neither sufficient vaccination capacity nor effective medication, non-pharmaceutical interventions (NPIs) remain the measure of choice. However, NPIs place a great burden on society, the mental health of individuals, and economics. Therefore the cost/benefit ratio must be carefully balanced and a target-oriented small-scale implementation of these NPIs could help achieve this balance. To this end, we introduce a modified SEIRD-class compartment model and parametrize it locally for all 412 districts of Germany. The NPIs are modeled at district level by time varying contact rates. This high spatial resolution makes it possible to apply geostatistical methods to analyse the spatial patterns of the pandemic in Germany and to compare the results of different spatial resolutions. We find that the modified SEIRD model can successfully be fitted to the COVID-19 cases in German districts, states, and also nationwide. We propose the correlation length as a further measure, besides the weekly incidence rates, to describe the current situation of the epidemic.

Chalcogenide phase change materials reversibly switch between non-volatile states with vastly different optical properties, enabling novel active nanophotonic devices. However, a fundamental understanding of their laser-switching behavior is lacking and the resulting local optical properties are unclear at the nanoscale. Here, we combine infrared scattering-type scanning near-field optical microscopy (SNOM) and Kelvin probe force microscopy (KPFM) to investigate four states of laser-switched Ge3Sb2Te6 (as-deposited amorphous, crystallized, reamorphized, and recrystallized) with nanometer lateral resolution. We find SNOM especially sensitive to differences between crystalline and amorphous states, while KPFM has higher sensitivity to changes introduced by melt-quenching. Using illumination from a free-electron laser, we employ that far-infrared (THz) SNOM is more sensitive to free charge carriers compared to mid-infrared SNOM and prove that the local conductivity of crystalline states depends on the switching process. This insight into the local switching of optical properties is essential for developing active nanophotonic devices.

Background: We analyse the benefit of 4D robust plan optimization (RO) for proton therapy treatments of NSCLC patients with pronounced breathing-induced anatomical variations.

Methods: Eight NSCLC patients with relevant maximal intrafractional motion of the primary (CTVp; 5.6-24.5mm) and/or nodal CTV (CTVn; 5.8-17.3mm) on the planning 4DCT (pCT) were included. We optimized three robust normo-fractionated plans with a criterion of 5mm setup and 3.5%+2mm range uncertainty: RO on the AverageCT with iGTVp density override (3DRO); RO on the AverageCT and three 4DCT phases (4DRO3); and RO on the AverageCT and all eight 4DCT phases (4DRO8). Setup and range error scenarios were analysed on the pCT. To assess robustness against intra- and inter-fractional changes, 4D doses were calculated on the pCT and up to two control 4DCTs (cCTs) assuming equal weights between breathing phases. Interplay effects were simulated on the pCT from patient breathing signals and machine logfiles of plan deliveries with and without 5 layered rescans. Fractionation effects were emulated by accumulating four interplay scenarios with different starting times.

Results: All nominal plans fulfilled target coverage (D98%>95%) and OAR sparing; CTVp/CTVn coverage failed setup and range robustness in 12%/35% (3DRO), 14%/18% (4DRO3) and 13%/20% (4DRO8) of the scenarios (Fig1a), respectively. 4D dose target coverage on the pCT was >94% for all plans; interfractional changes in the cCTs reduced the CTVp coverage by about 2pp (Fig1b). Interplay analyses (Fig1c) revealed a mean CTVp/CTVn coverage loss by 3.4pp/2.4pp, 3.0pp/2.3pp, and 2.9pp/3.2pp in single scenarios of 3DRO, 4DRO3 and 4DRO8 plans, respectively. D98% values were improved on average by 1.0pp with rescanning, but were even worsened in some scenarios. Irrespective of rescanning, the simulated fractionation fullfilled the target coverage in all cases.

Conclusion: 3DRO and 4DRO showed similar robustness against different motion effects. 4DRO provides benefits for some patients, but 3DRO demands less workload.

In this chapter, we will present and summarize the latest innovative materials science approaches devoted to increase the CSP plant efficiency by implementing higher operation temperatures and reducing the levelized costs of electricity (LCOE). The chapter is organized as follows: The first section provides statistical data (Section 13.3.1) and the basic knowledge (Section 13.3.2) necessary to understand the state-of-the-art and the recent R&D directions of the field “high-temperature solar thermal applications”. In the second section 13.2 we introduce the concept of solar selectivity. Based on realistic operational parameters of CSP plants, their potentials and limitations are discussed and graphically illustrated. State-of-the-art results from the last decade are briefly reviewed in the third section for: absorber paints (Section 13.3.1), solar selective coatings (SSCs) (Section 13.3.2), and volumetric receivers (Section 13.3.3). The fourth Section 13.4 focuses on the need of comparable stability studies of newly developed SSCs and materials along with the demand and the criteria for standardized characterization protocols.

We present our contribution to the HECKTOR 2021 challenge.
We created a Survival Random Forest model based on clinical features, and a few radiomics features that have been extracted with and without using the given tumor masks, for Task 3 and Task 2 of the challenge, respectively.
To decide on which radiomics features to include into the model, we proceeded both to automatic feature selection, using several established methods, and to literature review of radiomics approaches for similar tasks.
Our best performing model includes one feature selected from the literature (Metabolic Tumor Volume derived from the FDG-PET image), one via stability selection (Inverse Variance of the Gray Level Co-occurrence Matrix of the CT image), and one selected via permutation-based feature importance (Tumor Sphericity).
This hybrid approach turns-out to be more robust to overfitting than models based on automatic feature selection.
We also show that simple ROI definition for the radiomics features, derived by thresholding the Standard Uptake Value in the FDG-PET images, outperforms the given expert tumor delineation in our case. Team name on the AIcrowd platform: ia-h-ai.

Establishing precise control over the beam parameters of laser-accelerated ions from the interaction of ultrashort ultra-high intensity (UHI) laser pulses with ultrathin foils has been the major goal of the last 20 years since the first description of the TNSA process. Especially the quest for repeatable, highest maximum energies continues to be challenging as the spatiotemporal coupling of laser-pulse- and target parameters down to the femtosecond-nanometer level was found to be decisive for the overall acceleration performance. In particular, precise control and metrology of the driving UHI laser pulses are paramount to achieving this goal. We present a multi-parameter-space study, bridging the scales from picosecond preplasma formation over transient, non-equilibrium dynamics of the tens of femtosecond laser duration down to attosecond plasma oscillations performed through 1D– up to 3D particle-in-cell simulations. By taking into account realistic temporal intensity contrast features of the last picosecond prior and up to the first picosecond after the main pulse peak, we show how temporal pulse shaping optimizes the TNSA process.

Although epithermal Pb-Zn-Ag-(Au) vein-hosted mineralisation in the Freiberg District, Germany, has been widely studied, closely associated wall rock alteration remains hardly understood. In order to deduce alteration stages in the proximity to mineralised veins, suites of wall rock samples ranging from least altered to intensely altered were studied from two localities in the central part of the district in order to describe and quantify the effects of hydrothermal wall rock alteration.

Least altered host rocks at both localities are medium to coarse- grained biotite –plagioclase orthoclase augengneisses. In weakly altered samples the foliation, and the primary assemblage are well preserved with typical alteration assemblages comprising of fine-grained carbonate, kaolinite, epidote, sericite and chlorite. This alteration assemblage dominates also in moderately altered samples, with metamorphic quartz and the original foliation partly preserved. Intensively altered samples, in contrast, comprise a massive fabric with globular quartz and fine-grained sericite that are very finely intergrown arsenopyrite and/or pyrite occur finely disseminated in this alteration assemblage. Fe-Mn-rich carbonates also occur in the matrix or as thin veinlets in the altered wall rock. In hand specimen, this strongly sericitized rock is of light green to yellow colour.

Hydrothermal alteration related to vein-hosted magmatic-hydrothermal mineralization in the Freiberg District is best described as fabric destructive with distinct discoloration, an effect that can be simply detected visually in core. Sericitization and silicification are dominant – and appear limited to the immediate vicinity around and within relevant structural zones and veins. Visual core inspection, possibly complemented by hyperspectral drill core scanning and whole rock geochemistry (by pXRF) are simple tools that can be used to trace this alteration during ongoing exploration efforts in the district.

In this work thin films of 5,10,15,20-tetraphenylporphyrin (H2TPP) and 5,10,15,20-tetrakis(4-methoxyphenyl)porpyhrin (H2TMPP)) were prepared by organic molecular beam deposition (OMBD). In addition, spin coating was applied as an alternative preparation technique for thin films of H2TPP to investigate the influence of the deposition method on the optical properties. The preservation of the molecular structure was proven by comparative Raman spectroscopy studies between films and powder. Modelling of the spectroscopic ellipsometry data yields a uniaxial anisotropy of the optical constants for the films of both molecules deposited by OMBD, which was used to determine the relative orientation of the molecules with respect to the substrate. The effect of the storage in air on the optical properties of the OMBD films was investigated using the example of H2TMPP. The molecular order in the films was found to decrease while the film roughness increased compared to samples stored in nitrogen.

The ion-induced nanoscale pattern formation on a crystalline Ge(001) surface is observed in-situ by means of Grazing Incidence Small Angle X-ray Scattering (GISAXS). Analysis of the GISAXS intensity maps yields the temporal develoment of geometric parameters characterizing the changing pattern morphology. In comparison with theoretical predictions and with simulations of the patterning process based on a continuum equation we find good agreement for the temporal evolution of the polar facet angle, characteristic length, and surface roughness in the non-linear regime. To achieve this agreement, we included an additional term in the continuum equation which adjusts the pattern anisotropy.