Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

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41396 Publications

In-vivo assessment of tissue parameters with intra- and inter-patient variation using dual-energy CT

Peters, N.; Kieslich, A.; Wohlfahrt, P.; Hofmann, C.; Richter, C.

Purpose/Objective:

The precise and reliable knowledge of radiological tissue properties is essential for a multitude of radiotherapeutic applications, such as input parameters for Monte Carlo simulation, stoichiometric CT calibration as well as for tissue-mimicking phantoms. However, so far only limited data based on ex-vivo experimental studies is available, summarized in ICRU46. Utilizing a clinically validated Dual-Energy-CT (DECT)-based tissue characterization approach (DirectSPR), we present a precise in-vivo assessment of relative electron density (RED), effective atomic number (EAN) and stopping-power ratio (SPR) for organs in the head and pelvis in a patient cohort analysis of clinical DECT scans.
Material/Methods:
Organ-specific tissue parameters were obtained from clinical DECT scans of 107 brain-tumour and 103 pelvic cancer patients applying the DirectSPR approach. DirectSPR is characterised by a voxel-wise, patient-specific parameter determination based on a specific superposition of low- and high-energy DECT scans. In total, six structures in the head (brain, brainstem, spinal cord, chiasm, optical nerve, lens) and four in the pelvic region (prostate, kidney, liver, bladder) were investigated. To minimise contamination from surrounding tissues, clinical contours were shrunk and smoothed in 2D. Image slices with artefacts (e.g. due to metal implants) were omitted from analysis. Organ tissue parameters were characterised regarding the cohort mean value as well as the variation within each patient (2σ_intra) and between the investigated patients (2σ_inter).
Results:
For 10 organs, including 4 organs not listed in ICRU46, the mean RED, EAN and SPR as well as their respective intra- and inter-patient variation were determined (Table 1). Results are exemplarily illustrated for SPR, crucial for proton therapy planning (Figure 1). SPR intra-patient variation was higher than 1.4% (1.4-5.3%) in all organs and always exceeded the inter-patient variation of the organ mean SPR (0.5-2.0%). The largest intra-patient variation was observed in the kidney, where renal parenchyma and calyx were included in the contours. The average inter-patient variation over all organs was 1.2%, highlighting the potential benefit of considering variation in tissue parameters instead of using tabulated mean values. For brain, lens, liver and urine the ICRU46 values are within the determined 2σ_inter interval around the respective mean value, while for prostate and kidney the ICRU46 values are outside this interval. For kidney, cohort mean SPR was 2.3% below ICRU46.
Conclusion:
Radiological tissue parameters in the head and pelvis were characterised in-vivo in a large patient cohort using dual-energy CT. This substantially expands and reassesses the current standard database defined in ICRU46 by smaller substructures in the brain as well as by the quantification of organ-specific inter- and intra-patient variation. Our results can be used as input to simulate intra- and inter-patient variability e.g. in Monte Carlo simulations.

  • Lecture (Conference) (Online presentation)
    ESTRO 21, 27.-31.08.2021, Madrid, Spain
  • Abstract in refereed journal
    Radiotherapy and Oncology 161(2021)Suppl. 1, S587-S588
    DOI: 10.1016/S0167-8140(21)07035-3

Permalink: https://www.hzdr.de/publications/Publ-32391
Publ.-Id: 32391


Patterns Of Practice in Adaptive and Real-Time Particle Therapy (POP-ART PT), Part I: intrafractional respiratory motion

Zhang, Y.; Trnkova, P.; Heijmen, B.; Richter, C.; Aznar, M.; Albertini, F.; Bolsi, A.; Daartz, J.; Bertholet, J.; Knopf, A.

Purpose/objectives: For particle therapy, the clinical implementation of Real-time Respiratory Motion Management (RRMM) is of vital importance to mitigate the detrimental effects of motion on dose delivery. We introduced a worldwide questionnaire on the Patterns of Practice for Adaptive and Real-time Particle Therapy (POP-ART PT), aiming to determine the current status and the potential barriers for motion management implementation in clinical practice at particle therapy centers. Here we summarize the result of RRMM implementation at European centers.
Material and methods: A questionnaire was distributed worldwide to evaluate the current clinical practice, wishes for expansion and barriers to new implementation. Two types of RRMM technique were considered: 1) passive, using volumetric/layered rescanning, 2) active, using free-breathing gating, breath-hold (BH), or tracking/synchronization where beam and target are continuously re-aligned. The tumor sites breast, lung, liver, pancreas, esophagus, and lymphoma were specifically surveyed.
Results: Answers from 44 centers from 16 countries worldwide have been received so far. Here we present the results for 23 European centers from 13 countries (92% response rate). RRMM was used in 16(69%) centers clinically, of which 5(22%) have both passive and active method implemented (figure 1). Of the 22 centers using pencil beam scanning, 13(56%) were applying rescanning, 7(31%) indicated the plan to implement it in the future, and 2(9%) reported rescanning incompatibility due to machine limitations. However, no clear agreement on an optimal rescanning method was found, as 6/7 centers used layered/volumetric rescanning with large variations in rescan numbers (2-6 times). Only 8(34%) centers have been using BH/gating as active RRMM in at least one tumour site (Lymphoma: 100%), but all centers wished to implement it in the future. Surface motion or breathing volume monitoring was the most common method to guide active RRMM. Four centers (…% of those using active RRMM) provided audio/visual feedback to the patient with 2 acquiring additional images to verify surrogate accuracy during dose delivery. No center conducted separate coaching for BH/gating. No center used or wished to use tracking/motion synchronization in the future. Furthermore, 12(54%) and 20(87%) centers wished to extend the use of active RRMM for current tumour sites and to implement it for new tumour sites, respectively. Priority was given to lung (58% and 83%). The main barriers (figure 2) to extend/implement RRMM for current/new tumour sites were technical limitations, limited equipment and human resources.
Conclusion: 69% of particle therapy centers in Europe have implemented RRMM to mitigate the effects of intrafractional respiratory motion in clinical practice. A significant interest was reported to implement more active RRMM in the future, in particular for lung cancer, requiring more support to address technical limitations.

  • Lecture (Conference)
    ESTRO 2021, 27.-31.08.2021, Madrid, Spain
  • Abstract in refereed journal
    Radiotherapy and Oncology 161(2021)Suppl. 1, S129-S130
    DOI: 10.1016/S0167-8140(21)06815-8

Permalink: https://www.hzdr.de/publications/Publ-32390
Publ.-Id: 32390


Patterns Of Practice in Adaptive and Real Time Particle Therapy part II: interfractional changes

Trnkova, P.; Zhang, Y.; Heijmen, B.; Richter, C.; Aznar, M.; Albertini, F.; Bolsi, A.; Daartz, J.; Knopf, A.; Bertholet, J.

Purpose/objectives: Adaptive particle therapy (APT) allows to account for anatomical changes throughout the treatment course resulting in more conformal target coverage and better sparing of organ at risk (OAR). Different types of APT ranging from weekly to daily to real-time adaptation have been proposed. Based on the POP-ART RT questionnaire [1], the Patterns Of Practice for Adaptive and Real-time Particle Therapy (POP-ART PT) questionnaire aims to determine the status of APT implementation worldwide. Here we focus on APT for interfractional anatomical changes in European centers.
Material/Methods: An institutional questionnaire was sent to particle therapy centers worldwide to determine the current extent of APT implementation in clinical practice. Respondents were asked if and which type of APT was used for selected treatment sites as well as details about the implemented workflow. Additionally, questions regarding the barriers to implementation and wishes for the future were addressed.
Results: Answers from 44 particle therapy centers worldwide have been received so far. Here we present the results for 23 European particle therapy centers from 13 countries, representing a 92% response rate for Europe. All responding centers except one use APT for at least one treatment site. The number of centers using APT for selected sites are shown in Table 1. None of the centers uses online APT (plan libraries or daily adaptation). The plan adaptation was in all cases motivated by both, target and OAR dose considerations. Reasons for adaptation are presented in Figure 1.
Three institutes are satisfied with their implemented adaptive workflows but would like to increase the number of treatment sites treated with APT. All other institutes would like to improve the plan adaptation workflow for a treatment site already treated with APT and 13 of those institutes would like to introduce APT to a new treatment site. One center explicitly stated that they would like to introduce an online adaptive workflow, first applied to skull base patients. Another center explicitly stated the aim to improve adaptive workflow efficiency. Other centers did not specify the type of improvement they wish for. The main barriers in the implementation of APT are presented in Figure 2. The biggest issues were the lack of integrated and efficient workflows and the lack of human resources.
Conclusion: Comprehensive data about APT implementation in clinical practice at particle centers were collected. Currently, no center uses online APT and more research and development for integrated and efficient workflow is needed to bring it to clinical practice. Until the end of the year, we will conclude data collection worldwide and summarize the results in a comprehensive report.

  • Lecture (Conference)
    ESTRO 2021, 27.-31.08.2021, Madrid, Spain
  • Abstract in refereed journal
    Radiotherapy and Oncology 161(2021)Suppl. 1, S476-S478
    DOI: 10.1016/S0167-8140(21)06970-X

Permalink: https://www.hzdr.de/publications/Publ-32389
Publ.-Id: 32389


Reaction Pathways for Atomic Layer Deposition with Lithium Hexamethyl Disilazide, Trimethyl Phosphate, and Oxygen Plasma

Werbrouck, A.; Mattelaer, F.; Minjauw, M.; Nisula, M.; Julin, J. A.; Munnik, F.; Dendooven, J.; Detavernier, C.

Atomic layer deposition (ALD) of lithium-containing films is of interest for the development of next-generation energy storage devices. Lithium hexamethyl disilazide (LiHMDS) is an established precursor to grow these types of films. The LiHMDS molecule can either be used as a single-source precursor molecule for lithium or as a dual-source precursor molecule for lithium and silicon. Single-source behavior of LiHMDS is observed in the deposition process with trimethylphosphate (TMP) resulting in the deposition of crystalline lithium phosphate (Li3PO4). In contrast, LiHMDS exhibits dual-source behavior when combined with O-2 plasma, resulting in a lithium silicate. Both processes were characterized with in situ ellipsometry, in situ time-resolved full-range mass spectrometry, X-ray photoelectron spectroscopy (XPS), and elastic recoil detection analysis (ERDA). When we combined both reactants into a three-step LiHMDS-TMP-O-2* or LiHMDS-O-2*-TMP process, the dual-source nature of LiHMDS emerged again. By carefully combining our measurements, it is shown that film growth with LiHMDS (in combination with TMP and O-2 plasma) is driven by dipole-driven self-saturated surface interactions combined with dissociative chemisorption. We show that when hydroxyl groups are present on the surface, silicon will be incorporated in the films. These insights benefit the general understanding of the behavior of the LiHMDS and TMP precursors and may facilitate their effective use in ternary or quaternary processes.

Keywords: Reaction products; Adsorption; Precursors; Molecules; Plasma

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Permalink: https://www.hzdr.de/publications/Publ-32388
Publ.-Id: 32388


Reduzierung von respirationsbedingter Pankreasbewegung mittels eines MRT- und Partikeltherapie-kompatiblen abdominellen Korsetts

Schneider, S.; Stefanowicz, S.; Jentsch, C.; Lohaus, F.; Valentini, C.; Platzek, I.; Troost, E.; Hoffmann, A.

Fragestellung:

Die intrafraktionelle Bewegung von abdominellen Tumoren erfordert entsprechend große Sicherheitssäume in der Radioonkologie und führt zu einer erhöhten Strahlenbelastung des umliegenden gesunden Gewebes. Für die geplante Magnetresonanztomographie (MRT)-geführte Partikeltherapie (PT) von Pankreaskarzinomen wurde ein innovatives, patientenspezifisches abdominelles Korsett zur Reduktion der atmungsbedingten Pankreasbewegung entwickelt, welches die hohen Materialansprüche der MRT sowie der PT erfüllt. Das Maß an Bewegungsreduktion durch das Korsetts und dessen Verträglichkeit wurde in einer Patientenstudie untersucht.

Methodik:

Vorbereitend wurden drei abdominelle Korsetts unterschiedlicher Beschaffenheit und Patientenindividualität in ihrer Anwendbarkeit für die MRT-geführte PT bei abdominellen Tumoren untersucht. Das Modell, das die höchste Reproduzierbarkeit in der PT bei Oberbauchtumoren ermöglichte und so eine konformale Strahlentherapie ermöglichte, wurde in einer durch die lokale Ethikkommissioin gebilligte Patientenstudie getestet. Für 12 Patienten (neun weiblich, Alter 71.6±8.6 Jahre) mit Tumoren des Oberbauchs wurde ein Polyethylene-Korsett individuell hergestellt. An einem 3T MRT Scanner wurden von den Patienten sowohl mit Korsett als direkt darauffolgend auch ohne Korsett unter freier Atmung zeitauflösende Bildsequenzen (orthogonale 2D-cine MRT und retrospektiv rekonstruierte 4D-MRT) akquiriert. Das Pankreas wurde in allen Bildern manuell konturiert und die Bewegung des Massenschwerpunktes zwischen maximaler Inspiration und Exspiration in 3D analysiert. Basierend auf einem detaillierten Erhebungsbogen wurde die Verträglichkeit des Korsetts in klinischer Anwendung untersucht.

Ergebnis:

Durch Applikation des Korsetts wurde bei hoher Patientenverträglichkeit eine Reduktion der Pankreasbewegung vorwiegend in der Hauptrichtung der Atmung (inferior-superior) um 49% (p<0.05) erreicht, während kein signifikanter Effekt auf die Bewegung anterior-posterior und links-rechts gefunden wurde. Des Weiteren konnte eine Reduzierung der Bewegungsvariabilität von 36% (p<0.01) festgestellt werden.

Schlussfolgerung
Ein patienten-spezifisches Korsett konnte entwickelt werden, das den Materialansprüchen und dem klinischen Workflow der MRT-geführten PT genügt und die respirationsbedingte Pankreasbewegung in IS Richtung signifikant reduzieren konnte. Dies stimmt mit den Ergebnissen überein, die mit einem Korsett für die Photonentherapie gefunden wurden [1], dessen Beschaffenheit jedoch für die Protonentherapie ungeeignet ist. Bei hoher Patientenverträglichkeit konnte das Korsett so als innovatives Hilfsmittel in den klinischen Workflow überführt werden.

Keywords: MRT geführte Partikeltherapie; intrafraktionelle Bewegung; Pankreaskarzinom

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Permalink: https://www.hzdr.de/publications/Publ-32387
Publ.-Id: 32387


Development and Validation of a GMP-Compliant High-Pressure Liquid Chromatography Method for the Determination of the Chemical and Radiochemical Purity of [18F]PSMA-1007, a PET Tracer for the Imaging of Prostate Cancer

Katzschmann, I.; Marx, H.; Kopka, K.; Hennrich, U.

For the PET imaging of prostate cancer, radiotracers targeting the prostate-specific membrane antigen (PSMA) are nowadays used in clinical practice. [18F]PSMA-1007, a radiopharmaceutical labeled with fluorine-18, has excellent properties for the detection of prostate cancer. Essential for the human use of a radiotracer is its production and quality control under GMP-compliance. For this purpose, all analytical methods have to be validated. [18F]PSMA-1007 is easily radiosynthesized in a one-step procedure and isolated using solid phase extraction (SPE) cartridges followed by formulation of a buffered injection solution and for the determination of its chemical and radiochemical purity a robust, fast and reliable quality control method using radio-HPLC is necessary. After development and optimizations overcoming problems in reproducibility, the here described radio-HPLC method fulfills all acceptance criteria-for e.g., specificity, linearity, and accuracy-and is therefore well suited for the routine quality control of [18F]PSMA-1007 before release of the radiopharmaceutical. Recently a European Pharmacopeia monograph for [18F]PSMA-1007 was published suggesting a different radio-HPLC method for the determination of its chemical and radiochemical purity. Since the here described method has certain advantages, not least of all easier technical implementation, it can be an attractive alternative to the monograph method. The here described method was successfully validated on several radio-HPLC systems in our lab and used for the analysis of more than 60 batches of [18F]PSMA-1007. Using this method, the chemical and radiochemical purity of [18F]PSMA-1007 can routinely be evaluated assuring patient safety.

Keywords: GMP; PSMA; [18F]PSMA-1007; high performance liquid chromatography (HPLC); positron emission tomography (PET); prostate cancer; validation

Permalink: https://www.hzdr.de/publications/Publ-32386
Publ.-Id: 32386


Synthesis and application of a thiol-reactive HBED-type chelator for development of easy-toproduce Ga-radiopharmaceutical kits and imaging probes

Klika, K.; Da, P. C.; Kopka, K.; Smith, G.; Makarem, A.

In radiopharmaceutical syntheses, maleimide is commonly used for linking thiol-bearing bioactive molecules to metal-complexing ligands (chelators). However, due to instability of the resulting linkage, phenyloxadiazolyl methylsulfone (PODS) was developed as an alternative to maleimide. This coupling strategy has never been attempted with HBED which is a powerful chelator for gallium-radiolabeling especially at ambient temperature. Here we present HBED-CC-PODS as a bifunctional chelator scaffold for the site-selective conjugation of thiol-bearing vectors and [68Ga]Ga-radiolabeling.

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Permalink: https://www.hzdr.de/publications/Publ-32385
Publ.-Id: 32385


Benefit of 4D robustly optimized proton plans for NSCLC patients with intrafractional motion > 5mm

Spautz, S.; Haase, L.; Tschiche, M.; Makocki, S.; Troost, E. G. C.; Richter, C.; Stützer, K.

Purpose/Objective
The inclusion of breathing-induced variation using 4D robust plan optimization (RO) may yield more robust proton plans for non-small cell lung cancer (NSCLC) patients. Here, we analysed the benefit of 4DRO in terms of robustness against different motion effects.

Material/Methods
Five NSCLC patients with relevant intrafractional motion in the primary (CTVp; on average 3.2-11.1mm) and nodal clinical target volumes (CTVn; 0.9-7.4mm) were included. CTVs and organs at risk (OARs) were contoured on the planning (pCT) and up to two control 4DCTs (cCT). In RayStation 7.99 (RaySearch, Sweden), we optimized three robust normo-fractionated plans [dose: 66Gy(RBE)]with our clinical criteria of 5mm setup and 3.5%+2mm range uncertainty: RO on the average CT with density override of the primary integral gross tumour volume (3DRO); RO on the average, minimum, maximum and mid inspiration CT image (4DRO3); and RO on the average CT and all eight 4DCT phases (4DRO8).
On each of the average, minimum and maximum inspiration pCT, 16 setup and range error scenarios were analysed. To assess the influence of intrafractional changes, a 4D dose was calculated for the pCT and compared to those for the cCTs assuming equal weights of all breathing phases. Interplay effects were simulated by 4D dynamic dose (4DDD) scenarios on the pCT using a logfile-based dose reconstruction with machine logfiles from mock treatments with and without 5 layered rescans and the breathing signals from 4DCT acquisition. To account for a possible fractionation effect within the first fractions, we accumulated 4DDD scenarios with 4 different starting times.

Results
All nominal plans fulfilled target coverage (D98%>95%) and OAR sparing; 3DRO achieved lower mean lung dose [up to 0.3 Gy(RBE)] in 4 patients and lower V5Gy of contralateral lung (up to 4pp). CTVp/CTVn coverage failed setup and range robustness on average in 7%/17% (3DRO), 9%/10% (4DRO3) and 9%/12% (4DRO8) of the scenarios, respectively. 4D dose target coverage on the pCT remained >97% and within 0.5pp difference to the nominal results for both CTVp and CTVn for all planning strategies; however, interfractional changes in the cCTs reduced mainly the CTVp coverage by about 2.5pp, 2.7pp and 2.5pp in the case of 3DRO, 4DRO3 and 4DRO8 plans, respectively. Compared to the nominal plans, single 4DDD scenarios showed a larger mean loss of CTVp/CTVn coverage in 3DRO plans (2.9pp/2.0pp) than in 4DRO plans (4DRO3: 2.2pp/1.6pp, 4DRO8: 2.2pp/1.9pp). Rescanning improved the D98% values by less than 1pp on average, but was even worse for single scenarios. Irrespective of rescanning, target coverage was restored to clinical acceptance (>95%) in all cases when considering potential fractionation on the pCT.

Conclusion
4DRO provided superior robustness for target coverage in some patients. However, 3DRO demands less workload, offers better healthy lung sparing and yields similar interplay effect reduction when combined with rescanning.

  • Lecture (Conference) (Online presentation)
    ESTRO 2021, 27.-31.08.2021, Madrid, Spain
  • Abstract in refereed journal
    Radiotherapy and Oncology 161(2021)Sup 1, S21-S22
    DOI: 10.1016/S0167-8140(21)07228-5

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  • Secondary publication expected

Permalink: https://www.hzdr.de/publications/Publ-32384
Publ.-Id: 32384


Development of an 18F-labelled irreversible inhibitor of transglutaminase 2 as radiometric tool for quantitative expression profiling in cells and tissues

Wodtke, R.; Wodtke, J.; Hauser, S.; Laube, M.; Bauer, D.; Rothe, R.; Neuber, C.; Pietsch, M.; Kopka, K.; Pietzsch, J.; Löser, R.

The transamidase activity of transglutaminase 2 (TGase 2) is considered to be important for several pathophysiological processes including fibrotic and neoplastic tissue growth, whereas in healthy cells this enzymatic function is predominantly latent. Methods that enable the highly sensitive detection of TGase 2, such as application of radiolabelled activity-based probes, will support the exploration of the enzyme’s function in various diseases. In this context, the radiosynthesis and detailed in vitro radiopharmacological evaluation of an 18F-labelled Nε-acryloyllysine piperazide is reported. Robust and facile detection of the radiotracer-TGase 2 complex by autoradiography of thin layer plates and polyacrylamide gels after chromatographic and electrophoretic separation owing to irreversible covalent bond formation was demonstrated for the isolated protein, cell lysates and living cells. Using this radiotracer, quantitative data on the expression profile of activatable TGase 2 in mouse organs and selected tumours were obtained for the first time by autoradiography of tissue sections.

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Permalink: https://www.hzdr.de/publications/Publ-32383
Publ.-Id: 32383


Influence of surfactant contaminations on the lift force of ellipsoidal bubbles in water

Heßenkemper, H.; Ziegenhein, T.; Lucas, D.; Tomiyama, A.

The shear-induced lift force is known to influence the lateral distribution of gas bubbles in bubbly flows. Although the hydrodynamic behavior of a bubble can be greatly affected by surfactants that are present in the liquid bulk, their influence on the lift force has only been investigated to a limited extent. In our previous work we investigated the influence of impurities on the lift force in air-water flows and could reveal non-negligible changes even without a modification of the bubble drag or shape. To bring further insight on changes caused by higher surfactant concentrations, the lift coefficient of single ellipsoidal bubbles of different sizes, which rise in water with varying degree of contamination are experimentally determined in this work. For this purpose, different amounts of 1-Pentanol as well as Triton X-100 were added to the flow. The results reveal a strong dependency of the lift coefficient on the bubble shape, where different findings in the literature for bubbles with lower Reynolds numbers could also be observed for ellipsoidal bubbles in water.

Keywords: Lift coefficient; Draf coefficient; Bubbly flows; Contamination; Surfactant

Permalink: https://www.hzdr.de/publications/Publ-32382
Publ.-Id: 32382


Passive magnetic shielding for in-beam MR imaging during proton pencil beam irradiation

Semioshkina, E.; Oborn, B.; Hoffmann, A. L.

Introduction
Dynamic magnetic fringe fields produced by the scanning magnets (SMs) of a proton pencil beam scanning (PBS) research beamline have shown to cause severe image artefacts during in-beam MR imaging [1]. In this study we investigate the effect of different design parameters of a passive magnetic shield positioned around the SMs on the reduction in magnitude of the magnetic fringe fields the SMs produce.

Methods
A finite element model of the PBS beamline was used to calculate the magnetic fringe fields produced by the SMs. Parameters investigated for a carbon steel magnetic shield included: geometry, material thickness, number of material layers, size of the air gap between layers. The shielding factor (SF) at the projected position of the MR isocenter was calculated. Previous measurements at our facility showed that a SF of at least 20 is required for artefact-free MR imaging during PBS dose delivery.

Results
A cost-efficient way to achieve the required SF was to use a multilayer cylindrical shield. A SF of 21 was achieved for two concentric layers of 10 mm thickness with a 10 mm air gap. The SF can be further increased to 25 by an additional layer. Setting the air gap equal to the layer thickness gave the highest shielding performance.

Conclusion
Computer simulations showed that a passive magnetic shield around the SM can provide the required SF using a multilayer cylindrical geometry with an interlayer air gap equal to the layer thickness.

References
[1] S. Gantz et al. 2020 Phys. Med. Biol.

  • Contribution to proceedings
    The 59th Annual Conference of the Particle Therapy Co-Operative Group (PTCOG 59), 04.-07.06.2021, Online Meeting, Online Meeting

Permalink: https://www.hzdr.de/publications/Publ-32381
Publ.-Id: 32381


Neutron noise patterns from coupled fuel-assembly vibrations

Viebach, M.; Lange, C.; Seidl, M.; Bilodid, Y.; Hurtado, A.

The neutron flux fluctuation magnitude of KWU-built PWRs shows a hitherto unexplained correlation with the types of loaded fuel assemblies. Also, certain measured long-range neutron flux fluctuation patterns in neighboring core quadrants still lack a closed understanding of their origin. The explanation of these phenomena has recently revived a new interest in neutron noise research.

The contribution at hand investigates the idea that a synchronized coolant-driven vibration of major parts of the fuel-assembly ensemble leads to these phenomena. Starting with an assumed mode of such collective vibration, the resulting effects on the time-dependent neutron-flux distribution are analyzed via a DYN3D simulation. A three-dimensional representation of the time-dependent bow of all fuel assemblies is taken into account as a nodal DYN3D feedback parameter by time-dependent variations of the fuel-assembly pitch. The impact of its variation on the cross sections is quantified using a cross-section library that is generated from the output of corresponding CASMO5 calculations.
The DYN3D simulation qualitatively reproduces the measured neutron-flux fluctuation patterns. The magnitude of the fluctuations and its radial dependence are comparable to the measured details. The results imply that collective fuel-assembly vibrations are a promising candidate for being the key to understand long-known fluctuation patterns in KWU built PWRs. Further research should elaborate on possible excitation mechanisms of the assumed vibration modes.

Keywords: Neutron noise; KWU; PWR

Permalink: https://www.hzdr.de/publications/Publ-32379
Publ.-Id: 32379


Effect of the Uniform Fission Source method on local power variance in full core Serpent calculation

Bilodid, Y.; Leppänen, J.

One of challenges of the Monte Carlo full core simulations is to obtain acceptable statistical variance of local parameters throughout the whole reactor core at a reasonable computation cost. The statistical variance tends to be larger in low-power regions. To tackle this problem, the Uniform-Fission-Site method was implemented in Monte Carlo code MC21 and its effectiveness was demonstrated on NEA Monte Carlo performance benchmark. The very similar method is also implemented in Monte Carlo code Serpent under the name Uniform Fission Source (UFS) method.

In this work the effect of UFS method implemented in Serpent is studied on the BEAVRS benchmark which is based on a real PWR core with relatively flat radial power distribution and also on 3x3 PWR mini-core simulated with thermo-hydraulic and thermo-mechanic feedbacks. It is shown that the application of the Uniform Fission Source method has no significant effect on radial power variance but equalizes axial distribution of variance of local power.

Keywords: Serpent; Monte Carlo; Uniform Fission Source; variance reduction

Permalink: https://www.hzdr.de/publications/Publ-32378
Publ.-Id: 32378


SERPENT/SUBCHANFLOW coupled calculations for a VVER core at hot full power

Ferraro, D.; García, M.; Imke, U.; Valtavirta, V.; Tuominen, R.; Bilodid, Y.; Leppänen, J.; Sanchez-Espinoza, V.

An increasing interest on the development of highly accurate methodologies in reactor physics is nowadays observed, mainly stimulated by the availability of vast computational resources. As a result, an on-going development of a wide range of coupled calculation tools is observed within diverse projects worldwide. Under this framework, the McSAFE European Union project is a coordinated effort aimed to develop multiphysics tools based on Monte Carlo neutron transport and subchannel thermal-hydraulics codes. These tools are aimed to be suitable for high-fidelity calculations both for PWR and VVER reactors, with the final goal of performing pin-by-pin coupled calculations at full core scope including burnup. Several intermediate steps are to be analyzed in-depth before jumping into this final goal in order to provide insights and to identify resources requirements. As part of this process, this work presents the results for a pin-by-pin coupling calculation using the Serpent 2 code (developed by VTT, Finland) and the subchannel code SUBCHANFLOW (SCF, developed by KIT, Germany) for a full-core VVER model. For such purpose, a recently refurbished master-slave coupling scheme is used within a High Performance Computing architecture. A full-core benchmark for a VVER-1000 that provides experimental data is considered, where the first burnup step (i.e. fresh core at hot-full rated power state) is calculated. For such purpose a detailed (i.e. pin-by-pin) coupled Serpent-SCF model is developed, including a simplified equilibrium xenon distribution (i.e. by fuel assembly). Comparisons with main global reported results are presented and briefly discussed, together with a raw estimation of resources requirements and a brief demonstration of the inherent capabilities of the proposed approach. The results presented here provide valuable insights and pave the way to tackle the final goals of the on-going high-fidelity project.

Keywords: full-core VVER; Serpent; SCF; code coupling; high-fidelity

Permalink: https://www.hzdr.de/publications/Publ-32377
Publ.-Id: 32377


Ancient permafrost of the Batagay megaslump (East Siberia) – first insights into chronostratigraphy

Wetterich, S.; Murton, J. B.; Toms, P.; Wood, J.; Blinov, A.; Opel, T.; Fuchs, M.; Merchel, S.; Rugel, G.; Gärtner, A.; Savvinov, G.

Age information from ancient permafrost is key for understanding permafrost formation, stability and decay, and allows for interpreting past climate and environmental conditions over Pleistocene timescales. However, reliable permafrost geochronology is challenging, especially for deposits beyond the radiocarbon dating limit at about 50,000 years before present.
The headwall of the world’s largest retrogressive thaw slump at Batagay in the Yana Upland, East Siberia (67.58 °N, 134.77 °E), exposes four generations of ice and sand–ice (composite) wedges that formed synchronously with permafrost aggradation (Opel et al., 2019). The exposed Batagay stratigraphy separates into a lower ice complex that is covered by a lower sand unit, an upper ice complex and an upper sand unit. Two woody beds below and above the lower sand are remarkable (Murton et al., 2017).
We apply four dating methods to disentangle the chronology of the Batagay permafrost archive: optically-stimulated luminescence (OSL) dating of quartz and post-infrared-stimulated luminescence (pIR-IRSL) dating of feldspar as well as accelerator mass spectrometry-based Cl-36/Cl dating of wedge ice and radiocarbon dating of organic material (Murton et al., under review). All four chronometers produce stratigraphically consistent and comparable ages. However, OSL appears to date Marine Isotope Stage (MIS) 3 to MIS 2 deposits more reliably than pIR-IRSL, whereas the latter is more consistent with Cl-36/Cl ages for older deposits.
The age information obtained so far indicates that the Batagay permafrost sequence is discontinuous. The lower ice complex developed at least 650,000 years ago, potentially during MIS 16 and represents the oldest dated permafrost in western Beringia and the second oldest known ice in the Northern Hemisphere. The age of the overlying lower sand is poorly constrained, indicating formation some time during MIS 16–4. The upper ice complex formed during MIS 4–2 and the upper sand during MIS 3–2, respectively. Thus, the ancient permafrost at Batagay potentially provides one of the longest terrestrial records of Pleistocene environments in western Beringia.
Additional sampling for all dating approaches presented here took place in spring 2019, and is part of ongoing research to enhance the geochronology of the exceptional palaeoenvironmental archive of the Batagay megaslump.

References
Murton, J.B., Edwards, M.E., Lozhkin, A.V., Anderson, P.M., Savvinov, G.N., Bakulina, N., Bondarenko, O.V., Cherepanova, M., Danilov, P.P., Boeskorov, V., Goslar, T., Grigoriev, S., Gubin, S.V., Korzun, J., Lupachev, A.V., Tikhonov, A., Tsygankova, V.I., Vasilieva, G.V., & Zanina, O.G. (2017) - Preliminary palaeoenvironmental analysis of permafrost deposits at Batagaika megaslump, Yana Uplands, northern Siberia. Quat. Res., 87, 314–330
Murton, J.B., Toms, P., Blinov, A., Opel, T., Fuchs, M., Wood, J., Gärtner, A., Merchel, S., Rugel, G., Savvinov, G., & Wetterich, S. (under review) - A multi-method pilot dating study of ancient permafrost, Batagay megaslump, East Siberia. Quat. Res.
Opel, T., Murton, J.B., Wetterich, S., Meyer, H., Ashastina, K., Günther, F., Grotheer, H., Mollenhauer, G., Danilov, P., Boeskorov, V., Savvinov, G.N., & Schirrmeister, L. (2019) - Past climate and continentality inferred from ice wedges at Batagay megaslump in the Northern Hemisphere’s most continental region, Yana Highlands, interior Yakutia. Clim. Past, 15, 1443–1461.

Keywords: permafrost; chronology; western Beringia; Batagay megaslump

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  • Poster
    2nd International Conference on ‘Processes and Palaeo-environmental changes in the Arctic: from past to present (PalaeoArc), 24.-28.05.2021, Pisa, Italia

Permalink: https://www.hzdr.de/publications/Publ-32376
Publ.-Id: 32376


Radiation Studies for Mu2e and Mu2e-II - brief status report

Müller, S.

Presentation at "MU2E-II workshop" (virtuell)

  • Open Access Logo Lecture (Conference) (Online presentation)
    Mu2e-II Snowmass22 Workshop, 03.03.2021, Chicago (virtual), USA

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Permalink: https://www.hzdr.de/publications/Publ-32375
Publ.-Id: 32375


Highlight selection of radiochemistry and radiopharmacy developments by editorial board

Aime, S.; Al-Qahtani, M.; Behe, M.; Bormans, G.; Carlucci, G.; Dasilva, J.; Decristoforo, C.; Duatti, A.; Elsinga, P.; Kopka, K.; Li, X.; Liu, Z.; Mach, R.; Middel, O.; Passchier, J.; Patt, M.; Penuelas, I.; Rey, A.; Scott, P.; Todde, S.; Toyohara, J.; Vugts, D.; Yang, Z.

Background: The Editorial Board of EJNMMI Radiopharmacy and Chemistry releases a biyearly highlight commentary to update the readership on trends in the field of radiopharmaceutical development.
Results: This commentary of highlights has resulted in 23 different topics selected by each member of the Editorial Board addressing a variety of aspects ranging from novel radiochemistry to first in man application of novel radiopharmaceuticals.
Conclusion: Trends in radiochemistry and radiopharmacy are highlighted demonstrating the progress in the research field being the scope of EJNMMI Radiopharmacy and Chemistry.

Permalink: https://www.hzdr.de/publications/Publ-32374
Publ.-Id: 32374


Field-induced valence fluctuations in YbB12

Kurihara, R.; Miyake, A.; Tokunaga, M.; Ikeda, A.; Matsuda, Y. H.; Miyata, A.; Gorbunov, D.; Nomura, T.; Zherlitsyn, S.; Wosnitza, J.

We performed high-magnetic-field ultrasonic experiments on YbB12 up to 59 T to investigate the valence fluctuations in Yb ions. In zero field, the longitudinal elastic constant C11, the transverse elastic constants C44 and (C11 −C12)/2, and the bulk modulus CB show a hardening with a change of curvature at around 35 K indicating a small contribution of valence fluctuations to the elastic constants. When high magnetic fields are applied at low temperatures, CB exhibits a softening above a field-induced insulator-metal transition signaling field-induced valence fluctuations. Furthermore, at elevated temperatures, the field-induced softening of CB takes place at even lower fields and CB decreases continuously with field. Our analysis using the multipole susceptibility based on a two-band model reveals that the softening of CB originates from the enhancement of multipole-strain interaction in addition to the decrease of the insulator energy gap. This analysis indicates that field-induced valence fluctuations of Yb cause the instability of the bulk modulus CB.

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Publ.-Id: 32373


Background analysis of actinide and 99Tc tracers in the frame of an in-situ bentonite diffusion experiment at the Grimsel Test Site

Quinto, F.; Blechschmidt, I.; Faestermann, T.; Hain, K.; Koll, D.; Korschinek, G.; Kraft, S.; Pitters, J.; Plaschke, M.; Rugel, G.; Schäfer, T.; Steier, P.; Geckeis, H.

A bentonite engineered barrier will be used in deep geological repositories in granitic host rock to retard the transport of radionuclides possibly released from corroded canisters to the geo- and biosphere. Thus, it is relevant to investigate the diffusion of radionuclides through bentonite and their consequent migration through water-conductive features in granitic rock.
Such scenario in the case of glacial melt water intrusion has been simulated at the Grimsel Test Site with the Long-Term in-situ Test (LIT). A packer-system containing bentonite rings spiked with radionuclide tracers was emplaced in the crystalline rock in contact with a water-conducting shear zone [1]. The bentonite pore-water mixing with Grimsel groundwater was collected at sampling points 5.6 cm from the bentonite for ca. 4.5 years. In these samples, we have determined the concentration of the actinide tracers 233U, 237Np, 242Pu, 241Am and 99Tc. The expected ultra-trace radionuclide concentrations could only be addressed via the high analytical sensitivity of Accelerator Mass Spectrometry. Actinide tracers were analyzed at the 3 MV tandem accelerator of VERA, while 99Tc at the 14 MV tandem accelerator of TUM, enabling quantification at the level of 25 at/g and 0.5 fg/g, respectively [2, 3]. In order to identify radionuclides originating from the LIT, an extensive analysis of the background originating from previous in-situ radionuclide tracer tests [2] was undertaken. First results suggest, that 242Pu release from the bentonite could not be detected. Concentrations of 233U, 237Np and 241Am were found slightly above background for samples collected within 600 days. The levels of 99Tc were always above background indicating the possible release of ca. 8.5 × 10-3 % of the total 99Tc within the experimental time frame. Such early appearance of tracers is unexpected. Further analysis is ongoing in order to identify the possible transport mechanism.

References:

[1] NAB 14-48. GTS Phase VI – CFM Phase 3. February 2015
[2] Quinto et al., (2017) Anal. Chem. 2017, 89, 7182-7189
[3] Quinto et al., (2019) Anal. Chem. 2019, 91, 4585-4591
Acknowledgments: German Federal Ministry for Economic Affairs and Energy, BMWi, grant number 02E11759B & international consortium of the CFM project

  • Lecture (Conference) (Online presentation)
    Goldschmidt 2021, 04.-09.07.2021, Lyon (online), Frankreich

Permalink: https://www.hzdr.de/publications/Publ-32372
Publ.-Id: 32372


SC-XRD data of U13 cluster

Fichter, S.; Radoske, T.; Ikeda-Ohno, A.

Collected frames of SC-XRD measurement of crystal consisting of U13 cluster. Refined cif file is also included.

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Permalink: https://www.hzdr.de/publications/Publ-32371
Publ.-Id: 32371


Structure of the {U₁₃} poly-oxo cluster, U₁₃O₈Clₓ(MeO)₃₈₋ₓ (x = 2.3, MeO: methoxide)

Fichter, S.; Radoske, T.; Ikeda, A.

The structure of a new type of poly-oxo cluster complex that contains thirteen uranium atoms, {U13}, is reported. The complex crystallises from methanol containing tetravalent uranium (U(IV)) with a basic organic ligand, and is characterised as [U13(μ4-Ooxo)8(μ4-OMeO)2(μ2-OMeO)24Clx(OMeO)12-x] (x = 2.3, MeO: methoxide) (I) by single crystal X-ray diffraction. The characterised {U13} poly-oxo cluster complex (I) possesses a single cubic uranium polyhedron at the centre of the cluster core. To be best of our knowledge, this is the very first example of a poly-oxo f-element complex that maintains a single unit of cubic polyhedron in the structure. The cubic polyhedron in (I) is well comparable with those in bulk UO2 in shape. The U-O bonds in the cubic polyhedron of (I) are, however, significantly shorter than those not only in bulk UO2 but also in another cluster analogue of the {U38} cluster. This shortening of UO bonds, together with BVS calculations and the overall negative charge (2-) of (I), suggests that the central uranium atom in (I), that forms the single cubic polyhedron, is presumably oxidised to the pentavalent state (U(V)) from the original tetravalent state (U(IV)). Hence, (I) is a rare example possessing a single cubic coordination polyhedron of U(V). The {U13} cluster (I) is also a new member of the poly-oxo polymer/cluster family of f-elements, contributing to further development of the polymer/cluster chemistry of f-elements.

Keywords: poly-oxo cluster; actinide; uranium; tetravalent; crystal structure

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Permalink: https://www.hzdr.de/publications/Publ-32370
Publ.-Id: 32370


Towards Targeted Alpha Therapy with Actinium 225: Chelators for Mild Condition Radiolabeling and Targeting PSMA – a Proof of Concept Study

Reissig, F.; Bauer, D.; Zarschler, K.; Novy, Z.; Bendova, K.; Kopka, K.; Pietzsch, H.-J.; Petrik, M.; Mamat, C.

Currently, targeted alpha therapy is one of the most investigated topics in radiopharmaceutical cancer management. Especially, the alpha emitter 225 Ac provides excellent nuclear properties and is gaining increasing popularity for the treatment of various tumor entities. We herein report on the synthesis of two universal 225Ac-chelators for mild condition radiolabeling and binding sites to conjugate biomolecules via the copper-mediated click chemistry. A convenient radiolabeling procedure was investigated as well as the complex stability proved for both chelators and two PSMA-targeting model radioconjugates. Studies regarding affinity and cell survival were per-formed on LNCaP cells followed by biodistribution studies, which were performed using LNCaP tumor-bearing mice. High efficiency radiolabeling for all conjugates was demonstrated. Cell binding studies revealed a fourfold lower cell affinity for the PSMA conjugate with one targeting vector compared to the conjugate owing two targeting vectors. Additionally, these differences were verified by in vitro cell survival evaluation and biodistribution studies, both showing a higher therapeutic efficiency for the same dose on a cellular leve, a higher tumor up-take (15%ID/g) and a rapid whole body clearance after 24 hours. The synthesized chelators will overcome obstacles of lacking stability and worse labeling needs regarding 225Ac complexation using the DOTA chelator. Moreover, the universal functionalization expands the coverage of these chelators in combination with any sensitive bio(macro)molecule, thus improving treat-ment of any addressable tumor target.

Keywords: Targeted Alpha Therapy; click labeling; Actinium-225; PSMA; Biodistribution

Permalink: https://www.hzdr.de/publications/Publ-32369
Publ.-Id: 32369


Characterization of the LUNA neutron detector array for the measurement of the 13C(alpha,n)16O reaction

Csedreki, L.; Ciani, G. F.; Balibrea-Correa, J.; Best, A.; Aliotta, M.; Barile, F.; Bemmerer, D.; Boeltzig, A.; Broggini, C.; Bruno, C. G.; Caciolli, A.; Cavanna, F.; Chillery, T.; Colombetti, P.; Corvisiero, P.; Davinson, T.; Depalo, R.; Di Leva, A.; Elekes, Z.; Ferraro, F.; Fiore, E. M.; Formicola, A.; Fülöp, Z.; Gervino, G.; Guglielmetti, A.; Gustavino, C.; Gyürky, G.; Imbriani, G.; Janas, Z.; Junker, M.; Kochanek, I.; Lugaro, M.; Marigo, P.; Masha, E.; Mazzocchi, C.; Menegazzo, R.; Mossa, V.; Pantaleo, F. R.; Paticchio, V.; Perrino, R.; Piatti, D.; Prati, P.; Schiavulli, L.; Stöckel, K.; Straniero, O.; Szücs, T.; Takács, M. P.; Terrasi, F.; Zavatarelli, S.

We introduce the LUNA neutron detector array developed for the investigation of the 13C(𝛼, 𝑛)16O reaction towards its astrophysical 𝑠-process Gamow peak in the low-background environment of the Laboratori Nazionali del Gran Sasso (LNGS). Eighteen 3He counters are arranged in two different configurations (in a vertical and a horizontal orientation) to optimize neutron detection efficiency, target handling and target cooling over the investigated energy range E𝛼,lab = 300 − 400 keV (En = 2.2 − 2.6 MeV in emitted neutron energy). As a result of the deep underground location, the passive shielding of the setup and active background suppression using pulse shape discrimination, we reached a total background rate of 1.23 ± 0.12 counts/hour. This resulted in an improvement of two orders of magnitude over the state of the art allowing a direct measurement of the 13C(𝛼, 𝑛)16O cross-section down to E𝛼,lab = 300 keV. The absolute neutron detection efficiency of the setup was determined using the 51V(p,n)51Cr reaction and an AmBe radioactive source, and completed with a Geant4 simulation. We determined a (34 ± 3)% and (38 ± 3)% detection efficiency for the vertical and horizontal configurations, respectively, for En = 2.4 MeV neutrons.

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Permalink: https://www.hzdr.de/publications/Publ-32368
Publ.-Id: 32368


SERPENT2-SUBCHANFLOW-TRANSURANUS pin-by-pin depletion calculations for a PWR fuel assembly

Garcia, M.; Tuominen, R.; Gommlich, A.; Ferraro, D.; Valtavirta, V.; Imke, U.; van Uffelen, P.; Mercatali, L.; Sanchez-Espinoza, V.; Leppänen, J.; Kliem, S.

This work presents the results for a coupled neutronic-thermalhydraulic-thermomechanic pin-level depletion calculation of a PWR fuel assembly using Serpent2-SUBCHANFLOWTRANSURANUS. This tool is based on a semi-implicit depletion scheme with pin-by-pin feedback, mesh-based field exchange and an object-oriented software design. The impact of including fuel-performance capabilities is analyzed, with focus on high-burnup effects. The treatment of the Doppler feedback to the neutronics is examined as well, in particular the use of radial fuel-temperature profiles or radially averaged values.

Keywords: SERPENT2; SUBCHANFLOW; TRANSURANUS; Multiphysics; PWR

Permalink: https://www.hzdr.de/publications/Publ-32367
Publ.-Id: 32367


Data for: Experimental studies on bubble aspect ratio and corresponding correlations under bubble swarm condition

Liu, L.; Zhang, H.; Yan, H.; Ziegenhein, T.; Heßenkemper, H.; Zhou, P.; Lucas, D.

Zip-file that contains the raw images on a study on bubble aspect ratio under swarm condition. Further information can be found in the respective paper.

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Permalink: https://www.hzdr.de/publications/Publ-32366
Publ.-Id: 32366


Data for: Bremsstrahlung emission and plasma characterization driven by moderately relativistic laser–plasma interactions

Singh, S.; Armstrong, C. D.; Kang, N.; Ren, L.; Liu, H.; Hua, N.; Rusby, D. R.; Klimo, O.; Versaci, R.; Zhang, Y.; Sun, M.; Zhu, B.; Lei, A.; Ouyang, X.; Lancia, L.; Laso Garcia, A.; Wagner, A.; Cowan, T. E.; Zhu, J.; Schlegel, T.; Weber, S.; McKenna, P.; Neely, D.; Tikhonchuk, V.; Kumar, D.

Relativistic electrons generated by the interaction of petawatt-class short laser pulses with solid targets can be used to generate bright x-rays via bremsstrahlung. The efficiency of laser energy transfer into these electrons depends on multiple parameters including the focused intensity and pre-plasma level. This paper reports experimental results from the interaction of a high intensity petawatt-class glass laser pulses with solid targets at a maximum intensity of 1019 W cm−2. In-situ measurements of specularly reflected light are used to provide an upper bound of laser absorption and to characterize focused laser intensity, the pre-plasma level and the generation mechanism of second harmonic light. The measured spectrum of electrons and bremsstrahlung radiation provide information about the efficiency of laser energy transfer.

Keywords: Plasma physics; Bremsstrahlung; Laser-plasma

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Permalink: https://www.hzdr.de/publications/Publ-32365
Publ.-Id: 32365


Multiphase Cases Repository by HZDR for OpenFOAM Foundation Software

Hänsch, S.; Draw, M.; Evdokimov, I.; Khan, H.; Kamble, V. V.; Krull, B.; Lehnigk, R.; Liao, Y.; Lyu, H.; Meller, R.; Schlegel, F.; Tekavcic, M.
Other: Couteau, Arthur; Other: Kriebitzsch, Sebastian; Other: Kumaresh, Pramodh; Other: Mohite, Onkar; Other: Upadhyay, Kartik

This repository contains simulation setups for the Multiphase Code Repository by HZDR for OpenFOAM Foundation Software. The simulation setups are separated into mono- and polydisperse bubbly flows utilising the Baseline model by HZDR set, setups for a morphology-adaptive multifield two-fluid model (disperse and resolved interfaces) and miscellaneous cases.

Acknowledgement: OpenFOAM(R) is a registered trade mark of OpenCFD Limited, producer and distributor of the OpenFOAM(R) software via www.openfoam.com. The Multiphase Cases Repository by HZDR for OpenFOAM Foundation Software is not compatible with the software released by OpenCFD Limited, but is based on the software released by the OpenFOAM Foundation via www.openfoam.org

Keywords: Multiphase Flow; Numerical Simulations; OpenFOAM; Computational Fluid Dynamics; Baseline model; Multi-field two-fluid model; Partial elimination algorithm; Free Surface; Euler-Euler Method; Shell; Python; Gnuplot; C++

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Permalink: https://www.hzdr.de/publications/Publ-32364
Publ.-Id: 32364


Control Over Self-Assembled Janus Clusters by the Strength of Magnetic Field in H₂O₂

Alsaadawi, Y.; Eichler-Volf, A.; Heigl, M.; Zahn, P.; Albrecht, M.; Erbe, A.

Microscope video of capped Janus particles propelled in Hydrogen peroxide under influence of varying magnetic fields. The caps compose of ferromagnetic (Co) and paramagnetic (Pd, H2O2 catalyst) elements carefully deposited onto one hemisphere of silica particles, which will later exhibit aligned magnetic moments upon saturation in 1 T magnetic field. The videos demonstrate different motion profiles depending on cluster shapes, with the later determined by cap-cap interaction of individual particles. 

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Permalink: https://www.hzdr.de/publications/Publ-32363
Publ.-Id: 32363


Complex metal nanostructures with programmable shapes from simple DNA building blocks

Ye, J.; Aftenieva, O.; Bayrak, T.; Jain, A. R.; König, T. A. F.; Erbe, A.; Seidel, R.

Advances in DNA nanotechnology allow to design and fabricate highly complex DNA structures, which uses specific programmable interactions between smaller nucleic acid building blocks. To convey this concept to the fabrication of metallic nanoparticles, an assembly platform was developed based on a few basic DNA structures that can serve as molds. Programming specific interactions between these elements allowed the assembly of mold superstructures with a range of different geometries. Subsequent seeded growth of gold within the mold cavities enabled the synthesis of complex metal structures including tightly DNA-caged particles, rolling pin- and dumbbell-shaped particles as well as T-shaped and loop particles with high continuity. The method further supports the formation of higher-order assemblies of the obtained metal geometries. Based on electrical and optical characterizations, we expect that the developed platform is a valuable tool for a self-assembly-based fabrication of nanoelectronic and nanooptic devices.

Keywords: Gold nanoparticles; DNA origami; DNA templating; Shape programming; Seeded growth

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Permalink: https://www.hzdr.de/publications/Publ-32362
Publ.-Id: 32362


Terahertz signatures of ultrafast Dirac fermion relaxation at the surface of topological insulators

Kovalev, S.; Tielrooij, K.-J.; Deinert, J.-C.; Ilyakov, I.; Awari, N.; Chen, M.; Ponomaryov, O.; Bawatna, M.; de Oliveira, T.; Eng, L. M.; Kuznetsov, K. A.; Safronenkov, D. A.; Kitaeva, G. K.; Kuznetsov, P. I.; Hafez, H. A.; Turchinovich, D.; Gensch, M.

Topologically-protected surface states present rich physics and promising
spintronic, optoelectronic and photonic applications that require a proper
understanding of their ultrafast carrier dynamics. Here, we investigate
these dynamics in topological insulators (TIs) of the bismuth and antimony
chalcogenide family, where we isolate the response of Dirac fermions at the
surface from the response of bulk carriers by combining photoexcitation
with below-bandgap terahertz (THz) photons with TI samples with vary-
ing Fermi level, including one sample with the Fermi level located within
the bandgap. We identify distinctly faster relaxation of charge carriers
in the topologically-protected Dirac surface states (few hundred femtosec-
onds), compared to bulk carriers (few picoseconds). In agreement with
such fast cooling dynamics, we observe THz harmonic generation without
any saturation effects for increasing incident fields, unlike graphene which
exhibits strong saturation. This opens up promising avenues for increased
THz nonlinear conversion effciencies, and high-bandwidth optoelectronic
and spintronic information and communication applications.

Keywords: Terahertz; Ultrafast; Harmonic Generation; Topological Insulators; Surface Science; Dirac Material

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Permalink: https://www.hzdr.de/publications/Publ-32361
Publ.-Id: 32361


Preparation of calix[4]arenes for chelation of selected divalent cations

Blumberg, M.; Al-Ameed, K.; Eiselt, E.; Luber, S.; Mamat, C.

Two sets of calix[4]arenes either with a 1,3-crown ether bridge or with an open-chained oligo ether moiety in 1,3-position were prepared and further functionalized with additional deprotonizable sulfonamide groups to form chelating systems for selected cations Sr2+, Ba2+, and Pb2+. To improve the complexation behaviour towards these cations, calix[4]arenes with oligo ether groups and modified crowns in different size were synthesized. Association constants were determined by UV/Vis titration in acetonitrile using the respective perchlorate salts and logK values between 3.2 and 8.0 were obtained. These findings were supported by the calculation of the binding energy exemplarily for Ba2+.

Keywords: Barium; Calix[4]arene; complexation; Radium

Permalink: https://www.hzdr.de/publications/Publ-32360
Publ.-Id: 32360


Compositional modelling of element cycling in soil and plants - a case study from Northern Finland

Pospiech, S.; van den Boogaart, K. G.; Tolosana Delgado, R.; Sarala, P.; Kinnunen, J.; Middleton, M.

Modelling element enrichment into upper soil and uptake from soil to the plant organs in natural systems is challenged by the complexity due to mutual interaction of numerous processes and parameters. These parameters include the elemental composition of the sources like different soil horizons or underlying bedrock, varying availabilities of ions, redox conditions in the rhizosphere, and the characteristics of the plant species and their reaction to environmental changes like weather and climate. In this study, we present statistical models based on the principles of compositional data analysis (CoDa-principle) to decipher in a multi-variate and multi-parameter data set the major factors for element cycling between soil and plants.

The test site is located in an natural boreal forest area in Northern Finland and covers an area of ca. 4 km2. A stratified random sampling approach had been used to determine 90 sampling locations. For each location, soil samples of B-horizon and Ah-horizon and plant samples of Common Juniper, Norway Spruce and Scots Pine had been collected. The B-horizon samples had been analysed with XRF methods, Aqua regia and Ionic Leach. The Ah-horizon samples had been analysed by modified Aqua regia and Sodium pyrophosphate leach. Additionally, for each sampling location the soil conductivity, soil dielectric permittivity and pH had been measured. For the plants, the subsamples of twigs, needles and barks had been separately analysed. The elemental composition of all data sets is given as concentration values.
Because the concentrations are by definition constraint data and the uptake of one element often depends on concentration of other elements, the data analysis is performed on log-ratios scores of the elements instead of concentration values to avoid spurious effects in the data analysis. Three different statistical models had been defined: Specific, plant controlled uptake, regulated uptake and unspecific, source controlled uptake. These uptake models can be represented by compositional (Aitchison-space) linear models. It is shown, how this approach can be used to model the influence of elemental composition of sources, the availability of elements in aqueous solutions and the influence of pH and conductivity on the uptake in the various plant organs.

Keywords: compositional data; geochemistry; plant-soil uptake; exploration

  • Open Access Logo Lecture (Conference) (Online presentation)
    Goldschmidt2021, 04.-09.07.2021, Virtual, France
    DOI: 10.7185/gold2021.6037

Permalink: https://www.hzdr.de/publications/Publ-32358
Publ.-Id: 32358


Sub-grid scale modelling and a-posteriori tests with a morphology adaptive multifield two-fluid model considering rising gas bubbles

Meller, R.; Schlegel, F.; Klein, M.

The predictive simulation of gas-liquid multiphase flows at industrial scales reveals the challenging task to consider turbulence and interfacial structures, which span a large range of length scales. For simulation of relevant applications, a hybrid model can be utilised, which combines the Euler-Euler model for the description of small interfacial structures with a Volume-of-Fluid model as a scale-resolving multiphase approach. Such a hybrid model needs to be able to simulate interfaces, which are hardly resolved on a coarse numerical grid. The goal of this work is to improve the prediction of interfacial gas-liquid flows on a numerical grid with comparably large grid spacing. From the low-pass filtering of the two-fluid model five unclosed sub-grid scale terms arise. The convective and the surface tension part of the aforementioned contributions are individually modelled with multiple closure formulations. Those models are a-posteriori assessed in cases of two- and three-dimensional gas bubbles rising in stagnant liquid. It is demonstrated, that predictions on interfacial flows on coarse numerical grids can be improved.

Keywords: Large Eddy Simulation; Multiphase Flow; Sub-grid scale modelling; Multifield two-fluid model; Hybrid model

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Permalink: https://www.hzdr.de/publications/Publ-32356
Publ.-Id: 32356


Using perfusion contrast for spatial normalization of ASL MRI images in a pediatric craniosynostosis population

de Planque, C. A.; Mutsaerts, H. J. M. M.; Keil, V. C. W.; Erler, N. S.; Dremmen, M. H. G.; Mathijssen, I. M. J.; Petr, J.

Spatial normalization is an important step for image processing and quantification of regional brain perfusion values using arterial spin labeling (ASL) MRI and is typically performed via high-resolution structural brain scans. However, structural segmentation and/or registration to standard space is complicated when gray-white matter contrast in structural images is low due to on-going myelination in newborns and infants. This problem is particularly of clinical relevance for imaging infants with inborn or acquired disorders that impair normal brain development. We investigated if the ASL MRI perfusion contrast is a viable alternative for spatial normalization. Four registration approaches have been compared: 1) using the structural image contrast, or perfusion contrast with 2) rigid, 3) affine, and 4) non-linear transformations - in 16 healthy controls (median age 0.83 years, IQR ± 0.56) and 36 trigonocephaly patients (median age 0.50 years, IQR ± 0.30) - a non-syndromic type of craniosynostosis. Registration performance was compared quantitatively using the Tanimoto coefficient (TC), visually by three blinded readers, and eventually by the impact on regional CBF values. For both patients and controls, non-linear registration using perfusion contrast showed the highest TC, a 17.51 (CI 6.66-49.38) times more likely to have a higher rating, and 17.45-18.88 mL/100g/min higher CBF compared to the standard registration. Using perfusion based contrast improved spatial registration compared to the use of structural images, significantly affected the regional CBF, and may open up new possibilities for future large pediatric ASL brain studies.

Permalink: https://www.hzdr.de/publications/Publ-32355
Publ.-Id: 32355


Experimental studies on bubble aspect ratio and corresponding correlations under bubble swarm condition

Liu, L.; Zhang, H.; Yan, H.; Ziegenhein, T.; Heßenkemper, H.; Zhou, P.; Lucas, D.

The bubble shape affects the gas-liquid interface momentum, heat and mass transfer, as well as the flow field around the bubble. Correctly predicting the bubble shape is challenging but indispensable under bubble swarm conditions. In this work, the bubble aspect ratio, which is adopted for the characterization of the bubble shape, is obtained through high-speed photography combined with an image processing algorithm from several experiments with an oscillating bubble plume. The results show that the bubble aspect ratio tends to be a constant value with increasing the bubble diameter, rather than decreasing as predicted by various empirical correlations developed in single bubble experiments. None of the available empirical correlations can accurately correlate the bubble aspect ratio with Weber number or Tadaki number. Among the available correlations in literature, Eo based correlation proposed by Besagni and Inzoli (2016) and Eo-Re based correlation proposed by Besagni and Deen (2019) show a better performance. The predicted values of Eo-Re based correlation developed in this work are the closest to the experimental data compared with others.

Keywords: bubble shape; bubble aspect ratio; bubble swarm; dimensionless number; emperical correlation

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Permalink: https://www.hzdr.de/publications/Publ-32354
Publ.-Id: 32354


ASTRID-DYN3D

Fridman, Emil

ASTRID-DYN3D: XS generation and full core simulations

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Permalink: https://www.hzdr.de/publications/Publ-32353
Publ.-Id: 32353


International Standardization of Basic Industrial Radiotracer and Radiation Applications

Jentsch, T.; Thereska, J.; Brisset, P.; Jin, J.-H.

The International Atomic Energy Agency (IAEA) in cooperation with the International Society for Tracer and Radiation Applications (ISTRA) promotes the international standardization of basic industrial radiotracer and radiation applications. On behalf of IAEA and ISTRA experts from many countries employed in leading research centers and renowned industrial companies analyze existing international standards regarding the necessity of their update or amendment as well as the need for new standards in this field.
In June 2020 a new international standard on “Non-destructive testing - Gamma ray scanning method on process columns” was published as ISO 23159. About three years ago, the experts detected the need to standardize this method meanwhile widely used in petrochemical and chemical process plants as a possibility to check the interior and to locate the cause of malfunction in tray and packed bed columns to avoid basic errors at the application of this method.
In the field of flow rate measurements of fluids in conduits using radioactive tracers several international standards are known:
 Measurement of water flow in closed conduits (ISO 2975)
 Measurement of gas flow in conduits (ISO 4053)
 Measurement of liquid flow in open channels (ISO 9555).
All three standards describe more or less the same measuring methods. Therefore, there is no reason to maintain three independent standards on similar subjects. To bundle the existing diversity experts proposed a new international standard on “Measurement of Fluid Flow Rate in Closed Conduits – Radioactive Tracer Methods” which is under development just now. As soon as finalized, this standard will be published as ISO 24460.
The experts are planning further international standards using radioactive tracer methods for the near future. One of them will deal with leak testing in pressured vessels and underground pipelines, another one will be on determination of concentration or density of suspended and deposited sediment in water bodies by radiometric methods. For the last one, the working draft is already prepared, submitted to the responsible ISO Technical Committee 113 and got the number 6640.
ISO standards are part of accreditation of radiotracer and radiation applications groups, facilitating the promotion and implementation of these competitive technologies in national, regional and international scale.

Keywords: ISO; International standards; Radiotracer; Industrial Application; Gamma Column Scanning; Flow Rate Measurement; Leak Testing

  • Lecture (Conference)
    Tenth International Conference on Radiation in Various Fields of Research, 13.-17.06.2022, Herceg Novi, Montenegro

Permalink: https://www.hzdr.de/publications/Publ-32352
Publ.-Id: 32352


Semimetallic square-octagon two-dimensional polymer with high mobility

Liu, T.-J.; Springer, M.; Heinsdorf, N.; Kuc, A. B.; Valenti, R.; Heine, T.

The electronic properties of π -conjugated two-dimensional (2D) polymers near the Fermi level are determined by structural topology and chemical composition. Thus tight-binding (TB) calculations of the corresponding fundamental network can be used to explore the parameter space to find configurations with intriguing properties before designing the atomistic 2D polymer network. The vertex-transitive fes lattice, which is also called a square-octagon, 4-8, or 4.82<\sup> lattice, is rich in interesting topological features including Dirac points and flat bands. Herein, we study its electronic and topological properties within the TB framework using representative parameters for chemical systems. Secondly, we demonstrate that the rational implementation of band structure features obtained from TB calculations in 2D polymers is feasible with a family of 2D polymers possessing fes structure. A one-to-one band structure correspondence between the fundamental network and 2D polymers is found. Moreover, changing the relative length of linkers connecting the triangulene units in the 2D polymers reflects tuning of hopping parameters in the TB model. These perturbations allow sizable local band gaps to open at various positions in the Brillouin zone. From analysis of the Berry curvature flux, none of the polymers exhibits a large topologically nontrivial band gap. However, we find a particular configuration of semimetallic characteristics with separate electron and hole pockets, which possess very low effective masses
both for electrons (as small as m∗<\sup> e<\sub> = 0.05) and for holes (as small as m∗<\sup> h<\sub> = 0.01).

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Permalink: https://www.hzdr.de/publications/Publ-32351
Publ.-Id: 32351


Spatially resolved Eu(III) environments by chemical microscopy

Drobot, B.

Archiv of research data for the manuscript

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Permalink: https://www.hzdr.de/publications/Publ-32350
Publ.-Id: 32350


Spatially resolved Eu(III) environments by chemical microscopy

Vogel, M.; Steudtner, R.; Fankhänel, T.; Raff, J.; Drobot, B.

Chemical microscopy combines high-resolution emission spectra with Abbe-limited spatial resolution and is used for studies of inhomogeneous samples at the nanoscale. The spatial distinction of multiple Eu(III) coordination sites allows for a comprehensive understanding of environmental samples and highlights the applicability of Eu(III) as molecular probe in medicine and biology

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Permalink: https://www.hzdr.de/publications/Publ-32349
Publ.-Id: 32349


Microfocus X-ray Computed Tomography of a Plastic Toy ("HIPPO"): Projection Data

Boden, S.

Raw and preprocessed projection data from a microfocus X-ray CT of a plastic toy ("HIPPO"). To be used as demo dataset for the PARIS reconstruction framework.

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Permalink: https://www.hzdr.de/publications/Publ-32348
Publ.-Id: 32348


Cytoplasmic localization of prostate-specific membrane antigen inhibitors may confer advantages for targeted cancer therapies.

Matthias, J.; Engelhardt, J.; Schäfer, M.; Bauder-Wüst, U.; Meyer, P.; Haberkorn, U.; Eder, M.; Kopka, K.; Hell, S.; Eder, A.

Targeted imaging and therapy approaches based on novel prostate-specific membrane antigen (PSMA) inhibitors have fundamentally changed the treatment regimen of prostate cancer. However, the exact mechanism of PSMA inhibitor internalization has not yet been studied, and the inhibitors' subcellular fate remains elusive. Here we investigated the intracellular distribution of peptidomimetic PSMA inhibitors and of PSMA itself by stimulated emission depletion (STED) nanoscopy, applying a novel non-standard live cell staining protocol. Imaging analysis confirmed PSMA cluster formation at the cell surface of prostate cancer cells and clathrin-dependent endocytosis of PSMA inhibitors. Following the endosomal pathway, PSMA inhibitors accumulated in prostate cancer cells at clinically relevant time points. In contrast to PSMA itself, PSMA inhibitors were found to eventually distribute homogeneously in the cytoplasm, a molecular condition that promises benefits for treatment as cytoplasmic and in particular perinuclear enrichment of the radionuclide carriers may better facilitate the radiation-mediated damage of cancerous cells. This study is the first to reveal the subcellular fate of PSMA/PSMA inhibitor complexes at the nanoscale and aims to inspire the development of new approaches in the field of prostate cancer research, diagnostics, and therapeutics.

Keywords: Prostate Cancer; Prostate-Specific Membrane Antigen; Dual-Labeled PSMA Inhibitors; Stimulated Emission Depletion Nanoscopy; Theranostics

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Permalink: https://www.hzdr.de/publications/Publ-32347
Publ.-Id: 32347


Emerging radionuclides in a regulatory framework for medicinal products – how do they fit?

Decristoforo, C.; Neels, O.; Patt, M.

Recent years have seen the establishment of several radionuclides as medicinal products in particular in the setting of theranostics and PET. [177Lu]Lutetium Chloride or [64Cu]Copper Chloride have received marketing authorization as radionuclide precursor [68Ga]Gallium Chloride has received regulatory approval in the form of different 68Ge/68Ga generators. This is a formal requirement by the EU directive 2001/83, even though for some of these radionuclide precursors no licensed kit is available that can be combined to obtain a final radiopharmaceuticals, as it is the case for Technetium-99m. In view of several highly promising, especially metallic radionuclides for theranostic applications in a wider sense, the strict regulatory environment poses the risk of slowing down development, in particular for radionuclide producers that want to provide innovative radionuclide for clinical research purposes, which is the basis for their further establishment. In this position paper we address the regulatory framework for novel radionuclides within the EU, the current challenges in particular related to clinical translation and potential options to support translational development within Europe and worldwide.

Keywords: Radionuclides; Regulatory; Medicinal Product; Directive 2001/83; Radionuclide Precursor; Theranostics; European Pharmacopoeia

Permalink: https://www.hzdr.de/publications/Publ-32346
Publ.-Id: 32346


Controlled Generation of Luminescent Centers in Hexagonal Boron Nitride by Irradiation Engineering

Fischer, M.; Caridad, J. M.; Sajid, A.; Ghaderzadeh, S.; Ghorbani Asl, M.; Gammelgaard, L.; Bøggild, P.; Thygesen, K. S.; Krasheninnikov, A.; Xiao, S.; Wubs, M.; Stenger, N.

Luminescent centres in the two-dimensional material hexagonal boron nitride have the potential to enable quantum applications at room temperature. In order to be utilized for applications it is crucial to generate these centres in a controlled manner and to identify their microscopic nature. Here we present a novel method inspired by irradiation engineering with oxygen atoms. We explore systematically the influence of the kinetic energy and the irradiation fluence on the generation of luminescent centres. We find modifications of their density for both parameters while a five-fold enhancement is observed with increasing fluence. Molecular dynamics simulations clarify the generation mechanism of these centres and their microscopic nature. We infer that V_N C_B and V_B are the most likely centres formed. Ab initio calculations of their optical properties show excellent agreement with our experiments. Our methodology generates quantum emitters in a controlled manner and provides new insights into their microscopic nature.

Keywords: two-dimensional materials; hexagonal boron nitride; defect engineering; ion irradiation; luminescent centre; quantum emitter

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Permalink: https://www.hzdr.de/publications/Publ-32345
Publ.-Id: 32345


Fractional Quantum Conductance Plateaus in Mosaic-Like Conductors and Their Similarities to the Fractional Quantum Hall Effect

Kisslinger, F.; Rienmüller, D.; Ott, C.; Kampert, W. A. G.; Weber, H. K.

A simple route to generate magnetotransport data is reported that results in fractional quantum Hall plateaus in the conductance without invoking strongly correlated physics. Ingredients to the generating model are conducting tiles with integer quantum Hall effect and metallic linkers, further irchhoff rules. When connecting few identical tiles in a mosaic, fractional steps occur in the conductance values. Richer spectra representing several fractions occur when the tiles are parametrically varied. Parts of the simulation data are supported with purposefully designed graphene mosaics in high magnetic fields. The findings emphasize that the occurrence of fractional conductance values, in particular in two-terminal measurements, does not necessarily indicate interaction-driven physics. The importance of an independent determination of charge densities is underscored and similarities with and differences to the fractional quantum Hall effect are critically discussed.

Permalink: https://www.hzdr.de/publications/Publ-32344
Publ.-Id: 32344


Magnetic anisotropy and spin dynamics in the kagome magnet Fe4Si2Sn7O16: NMR and magnetic susceptibility study on oriented powder

Dengre, S.; Sarkar, R.; Opherden, L.; Herrmannsdörfer, T.; Allison, M.; Söhnel, T.; Ling, C. D.; Gardner, J. S.; Klauss, H.-H.

Fe4Si2Sn7O16 hosts an undistorted kagome lattice of Fe2+ (3d6, S = 2) ions. We present results of bulk magnetization and Sn nuclear magnetic resonance (NMR) measurements on an oriented Fe4Si2Sn7O16 powder sample oriented in geometries parallel (II) and perpendicular (⊥) to the external applied magnetic field used for orienting the powder (Bori). The bulk susceptibility χ shows a broad peak at TN ∼ 3 K associated with antiferromagnetic ordering. NMR spectra indicate the presence of planar anisotropy in the kagome planes. From an analysis of the static NMR shift (K) and dynamic spin-lattice relaxation rate (1/T1) we conclude the presence of dominant magnetic fluctuations in the kagome planes. For the II orientation, K scales linearly with the bulk susceptibility for temperatures down to ∼4 K, while in the ⊥ orientation K starts to deviate strongly below T ∼ 30 K. We associate this deviation with the onset of spin-tilting towards the kagome planes. These correlations are also reflected in the 1/T1 data for the II orientation, which starts to decrease below T ∼ 30 K. In this correlated regime, TN < T < ∼30 K, we discuss the formation of positive chiral spin correlations in the kagome planes.

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Permalink: https://www.hzdr.de/publications/Publ-32343
Publ.-Id: 32343


Robustness of the remanent magnetic domain pattern formation and associated stripe-bubble transitions in Co/Pt multilayers against field sequencing

Gentillon, A.; Richards, C.; Ortiz-Flores, L. A.; Metzner, J.; Montealegre, D.; Healey, M.; Cardon, K.; Westover, A.; Hellwig, O.; Chesnel, K.

Thin ferromagnetic [Co/Pt] multilayers with perpendicular magnetic anisotropy exhibit a variety of nanoscopic magnetic domain patternsat remanence, from long interlaced stripes to lattices of bubbles, depending on the multilayer structure but also on the magnetic historyof the sample. For optimized structural parameters, stripe-bubble transitions accompanied by drastic increases in domain density havebeen observed when the magnitude of the previously applied perpendicular fieldHmis finely tuned throughout the hysteresis loop. Here, we investigate the robustness of these morphological transitions against field sequencing and field cycling. We conducted this study on[Co(x)/Pt(7Å)]N=50where x varies from 4 to 60 Å. We mapped the morphological transition withHmvarying from 0 to 9 T, following bothan ascending sequence (0→9 T) and a descending sequence (9 T→0). We found that the optimal fieldHm=H∗at which the domain densityis maximized and its associated maximal density n∗ are not significantly affected by the field sequencing direction. We have also investigatedpossible pumping effects when cycling the applied field at the value H∗. We found that n∗ remains relatively stable through field cycling, andmuch more stable in the bubble state, compared to longer stripe states. The observed robustness of these morphological transitions againstfield sequencing and field cycling is of crucial importance for potential magnetic recording applications.

Permalink: https://www.hzdr.de/publications/Publ-32342
Publ.-Id: 32342


Magnetic and structural dimer networks in layered K2Ni(MoO4)2

Murugan, G. S.; Ramesh Babu, K.; Sankar, R.; Chen, W. T.; Panneer Muthuselvam, I.; Chattopadhyay, S.; Choi, K.-Y.

The magnetic and thermodynamic properties of layered single-crystal K2Ni(MoO4)2 having both structural and magnetic dimers have been investigated. The crystal structure of K2Ni(MoO4)2 is composed of edge-sharing NiO6-octahedral pairs bridged by the MoO4 2− polyatomic ion groups in a plane, and the K+ ions sit in the van der Waals gap between the layers. The temperature dependence of magnetic susceptibility shows a spin-singlet ground state with an activation gap of Δ/kB ≈ 38 K. A high-field magnetization study at T = 1.5 K exhibits a half-magnetization plateau at μ0H ∼ 25 T, corresponding to a level crossing of the singlet ground state with the lowest triplet state. Further, we have performed density functional theory calculations to determine magnetic exchange interactions. The nearest-neighbor coupling constant J1 ∼ 10 K between the Ni spins turns out to be an order of magnitude larger than all interdimer couplings. Our experimental and theoretical results suggest that K2Ni(MoO4)2 constitutes a nearly isolated two-dimensional S = 1 dimer model.

Permalink: https://www.hzdr.de/publications/Publ-32341
Publ.-Id: 32341


Experimental evidence for Zeeman spin–orbit coupling in layered antiferromagnetic conductors

Ramazashvili, R.; Grigoriev, P. D.; Helm, T.; Kollmannsberger, F.; Kunz, M.; Biberacher, W.; Kampert, W. A. G.; Fujiwara, H.; Erb, A.; Wosnitza, J.; Gross, R.; Kartsovnik, M. V.

Most of solid-state spin physics arising from spin–orbit coupling, from fundamental phenomena to industrial applications, relies on symmetry-protected degeneracies. So does the Zeeman spin–orbit coupling, expected to manifest itself in a wide range of antiferromagnetic conductors. Yet, experimental proof of this phenomenon has been lacking. Here we demonstrate that the Néel state of the layered organic superconductor κ-(BETS)2FeBr4 shows no spin modulation of the Shubnikov–de Haas oscillations, contrary to its paramagnetic state. This is unambiguous evidence for the spin degeneracy of Landau levels, a direct manifestation of the Zeeman spin–orbit coupling. Likewise, we show that spin modulation is absent in electron-doped Nd1.85Ce0.15CuO4, which evidences the presence of Néel order in this cuprate superconductor even at optimal doping. Obtained on two very different materials, our results demonstrate the generic character of the Zeeman spin–orbit coupling.

Permalink: https://www.hzdr.de/publications/Publ-32340
Publ.-Id: 32340


Intense Positron Sources driven by a Superconducting Electron LINAC

Wagner, A.; Butterling, M.; Elsherif, A. G. A.; Hirschmann, E.; Liedke, M. O.; Krause-Rehberg, R.

The Helmholtz-Center Dresden-Rossendorf operates several user beamlines for materials research using positron annihilation energy and lifetime spectroscopy. The superconducting electron LINAC ELBE [1] drives a hard X-ray source which is used to generate positrons through pair production. The unique setup Gamma-induced Positron Source GiPS generates electron-positron pairs inside the sample under investigation directly [2] making it well suited for annihilation lifetime studies of materials which are not qualified for vacuum conditions or because they impose hazards or intrinsic radioactivity.
The high-intensity Mono-energetic Positron Source MePS utilizes moderated positrons with adjustable kinetic energies ranging from 500 eV to 18 keV [3] for depth profiling in thin films. A magnetic beam transport system consisting of a beam chopper, a beam buncher, and a post-accelerator guides the positron beam towards the sample under investigation. Full-digital data processing of positron annihilation lifetime events generates spectra nearly free from background and free from distortions with timing resolutions down to about 210 ps and count rates in excess of 120 kcps.
The MePS facility is currently complemented by an additional beamline named Apparatus for In-situ Defect Analysis, AIDA-II, where in-situ defect studies are to be performed in a wide temperature range during thin film growth and under ion irradiation. A complimentary but functionally similar setup, AIDA-I [4], is operated at a 22Na-based mono-energetic continuous positron beam [5] used for in-situ (coincidence) Doppler-broadening positron annihilation spectroscopy experiments.
All facilities serve as user facilities to the international scientific community. Recent developments at all beam lines and some exemplary experiments will be presented [6-8].

The MePS facility has partly been funded by the Federal Ministry of Education and Research (BMBF) with the grant PosiAnalyse (05K2013). The initial AIDA system was funded by the Impulse- und Networking fund of the Helmholtz-Association (FKZ VH-VI-442 Memriox). The AIDA facility was funded through the Helmholtz Energy Materials Characterization Platform.

References
[1] F. Gabriel, et al., Nucl. Instr. Meth. B 161 (2000) 1143.
[2] M. Butterling, et al., Nucl. Instr. Meth. B 269 (2011) 2623.
[3] A. Wagner, et al., AIP Conference Proceedings 1970 (2018) 040003.
[4] M. O. Liedke, et al., Journal of Applied Physics 117 (2015) 163908.
[5] W. Anwand, et al., Defect and Diffusion Forum Vl. 331 (2012) 25.
[6] M. Reiner, et al., Scientific Reports 6 (2016) 29109.
[7] A. Quintana, et al., ACS Nano 12 (2018) 10291.
[8] J. Ji, et al., Scientific Reports 6 (2016) 31238.

Keywords: positron annihilation lifetime spectroscopy ELBE MePS EPOS GiPS defects porosity

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  • Invited lecture (Conferences) (Online presentation)
    Positron Studies of Defects, 01.-05.03.2021, Mumbai, India

Permalink: https://www.hzdr.de/publications/Publ-32339
Publ.-Id: 32339


Challenges on cyclic nucleotide phosphodiesterases imaging with positron emission tomography: Novel radioligands and (pre-)clinical insights since 2016

Schröder, S.; Scheunemann, M.; Wenzel, B.; Brust, P.

Cyclic nucleotide phosphodiesterases (PDEs) represent one of the key targets in the research field of intracellular signaling related to the second messenger molecules cyclic adenosine monophosphate (cAMP) and/or cyclic guanosine monophosphate (cGMP). Hence, non-invasive imaging of this enzyme class by positron emission tomography (PET) using appropriate isoform-selective PDE radioligands is gaining importance. This methodology enables the in vivo diagnosis and staging of numerous diseases associated with altered PDE density or activity in the periphery and the central nervous system as well as the translational evaluation of novel PDE inhibitors as therapeutics. In this follow-up review, we summarize the efforts in the development of novel PDE radioligands and highlight (pre-)clinical insights from PET studies using already known PDE radioligands since 2016.

Keywords: positron emission tomography; cyclic nucleotide phosphodiesterases; PDE inhibitors; PDE radioligands; radiochemistry; imaging; recent (pre-)clinical insights

Permalink: https://www.hzdr.de/publications/Publ-32338
Publ.-Id: 32338


CTF and FLOCAL Thermal Hydraulics Validations and Verifications within a Multiscale and Multiphysics Software Development

Davies, S.; Rohde, U.; Litskevich, D.; Merk, B.; Bryce, P.; Levers, A.; Detkina, A.; Atkinson, S.; Ravindra, V.

Simulation codes allow to reduce the high conservativism in nuclear reactor design improving the reliability and sustainability associated to nuclear power. Full core coupled reactor physics at the rod level are not provided by most simulation codes. This has led in the UK to the development of a multiscale and multiphysics software development focused on LWRS. In terms of the thermal hydraulics, simulation codes suitable for this multiscale and multiphysics software development include the subchannel code CTF and the thermal hydraulics module FLOCAL of the nodal code DYN3D. In this journal article, CTF and FLOCAL thermal hydraulics validations and verifications within the multiscale and multiphysics software development have been performed to evaluate the accuracy and methodology available to obtain thermal hydraulics at the rod level in both simulation codes. These validations and verifications have proved that CTF is a highly accurate sub-channel code for thermal hydraulics. Also, these verifications have proved that CTF provides a wide range of crossflow and turbulent mixing methods while FLOCAL provides in general the simplified no crossflow method as the rest of the methods were only tested during its implementation into DYN3D.

Keywords: Nuclear Reactor; Thermal Hydraulics; Simulation; Subchannel Code; CTF; FLOCAL; PSBT

Permalink: https://www.hzdr.de/publications/Publ-32337
Publ.-Id: 32337


Effect of deposition current density on the Co–Ni/SiO2 alloy composite coatings Using Scanning Jet Electrodeposition

Jiang, W.; Qiu, M.; Shen, L.; Lou, G.; Yang, X.; Eckert, K.; Tian, Z.

Co–Ni/SiO2 alloy composite coatings were electrodeposited on copper substrate by scanning jet electrodeposition at various current densities to study its effect on the deposite morphologies, texture orientation, microhardness, adhesion force, wear resistance and corrosion resistance of Co–Ni/SiO2 alloy composite coatings. The structure and performance of the material were characterized using scanning electron microscope, XRD diffractometer, nanoindentation, scratch tester, friction and wear tester and electrochemical methods. The morphologies of the Co–Ni/SiO2 alloy composite coatings changed from sparse and slender structures to dense starfish structures with an increase in current density. A part of Co precipitated in the form of a face-centered cubic structure and formed a solid solution with Ni, while another part of Co precipitated in the structure of the composite coating in the form of a hexagonal close-packed structure. The Co–Ni/SiO2 alloy composite coating exhibited excellent adhesion force, wear resistance and corrosion resistance when the deposition current density was 130 A/dm2. Once the current density was exceeded, some microcracks appeared on the surface of the composite coating, after which the adhesion force and corrosion resistance decreased. The present study suggests that current density at 130 A/dm2 is more suitable than low current density for jet electrodeposition to prepare high-density and high-quality composite coating.

Keywords: Co–Ni/SiO2; Scanning jet electrodeposition; Deposition current density

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Permalink: https://www.hzdr.de/publications/Publ-32336
Publ.-Id: 32336


Treatment verification with prompt-gamma-imaging: Detection of anatomical changes in prostate-cancer proton therapy

Berthold, J.; Piplack, N.; Traneus, E.; Pietsch, J.; Khamfongkhruea, C.; Thiele, J.; Hölscher, T.; Janssens, G.; Smeets, J.; Stützer, K.; Richter, C.

Introduction
We present results of the worldwide first systematic study on the sensitivity of prompt-gamma-imaging (PGI) to detect anatomical changes in proton therapy for the ongoing evaluation in prostate-cancer treatments.

Materials&Methods
Spot-wise range shifts were monitored with a PGI-slit-camera during 40 fractions of hypo-fractionated prostate-cancer treatments (5 patients, 2 fields, each 1.5GyE). In-room CTs were acquired for these fractions and range shifts of spot-wise integrated depth-dose (IDD) profiles serve as ground-truth. For both PGI and IDD data, spots were clustered based on Bragg-peak position and proton number to mitigate statistical uncertainty in the PGI measurement using a low-dose spot cut-off at 5e7 protons, a minimum number of 3e9 protons per cluster, and a minimum/maximum cluster volume of 1cm3/8cm3. Clusters with absolute range shift ≥5mm were classified as relevant anatomical changes.

Results
A strong correlation (rPearson=0.72) was found between ground-truth IDD and PGI range shifts per cluster with an average absolute deviation of 1.3mm over all fractions. In total, 245/7143 (3.4%) clusters (found within 24/72 fields) contained relevant IDD-based range shifts. PGI detected these changes with a sensitivity of 68%, specificity of 96%, and accuracy of 95%. The results might be affected by potential intra-fractional changes between in-room CT acquisition and treatment delivery. A higher sensitivity is also expected for a gantry-mounted camera system with decreased positioning uncertainty.

Conclusion
Our systematic investigation on the sensitivity of a PGI-slit-camera with a first quantitative comparison of range shifts from PGI and IDD profiles demonstrates the capability to locally detect relevant anatomical changes in patients.

  • Lecture (Conference) (Online presentation)
    59th annual conference of the particle therapy co-operative group (PTCOG), 04.-07.06.2021, online, online
  • Open Access Logo Abstract in refereed journal
    International Journal of Particle Therapy (2022)
    DOI: 10.14338/IJPT-22-PTCOG59-9.3

Permalink: https://www.hzdr.de/publications/Publ-32335
Publ.-Id: 32335


First-In-Human Validation of CT-Based Proton Range Prediction Using Prompt Gamma Imaging in Prostate Cancer Treatments

Berthold, J.; Khamfongkhruea, C.; Petzoldt, J.; Thiele, J.; Hölscher, T.; Wohlfahrt, P.; Peters, N.; Jost, A.; Hofmann, C.; Janssens, G.; Smeets, J.; Richter, C.

Purpose
Uncertainty in computed tomography (CT)-based range prediction substantially impairs the accuracy of proton therapy. Direct determination of the stopping-power ratio (SPR) from dual-energy CT (DECT) has been proposed (DirectSPR), and initial validation studies in phantoms and biological tissues have proven a high accuracy. However, a thorough validation of range prediction in patients has not yet been achieved by any means. Here, we present the first systematic validation of CT-based proton range prediction in patients using prompt gamma imaging (PGI).

Methods and Materials
A PGI slit camera system with improved positioning accuracy, using a floor-based docking station, was used. Its overall uncertainty for range prediction validation was determined experimentally with both x-ray and beam measurements. The accuracy of range prediction in patients was determined from clinical PGI measurements during hypofractionated treatment of 5 patients with prostate cancer - in total 30 fractions with in-room control-CTs. For each pencil-beam-scanning spot, the range shift was obtained by comparing the PGI measurement to a control-CT-based PGI simulation. Three different SPR prediction approaches were applied in simulations: a standard CT-number-to-SPR conversion (Hounsfield look-up table [HLUT]), an adapted HLUT (DECT optimized), and DirectSPR. The spot-wise weighted mean range shift from all spots served as a measure for the accuracy of the respective range prediction approach.

Results
A mean range prediction accuracy of 0.0% ± 0.5%, 0.3% ± 0.4%, and 1.8% ± 0.4% was obtained for DirectSPR, adapted HLUT, and standard HLUT, respectively. The overall validation uncertainty of the second-generation PGI slit camera is about 1 mm (2σ) for all approaches, which is smaller than the range prediction uncertainty for deep-seated tumors.

Conclusions
For the first time, range prediction accuracy was assessed in clinical routine using PGI range verification in prostate cancer treatments. Both DECT–derived range prediction approaches agree well with the measured proton range from PGI verification, whereas the standard HLUT approach differs relevantly. These results endorse the recent reduction of clinical safety margins in DirectSPR-based treatment planning in our institution.

Keywords: proton therapy; range verification; prompt gamma imaging; SPR prediction; DECT

Permalink: https://www.hzdr.de/publications/Publ-32334
Publ.-Id: 32334


Which is the best ⁹Be carrier for ¹⁰Be/⁹Be accelerator mass spectrometry?

Merchel, S.; Braucher, R.; Lachner, J.; Rugel, G.

Commercial ⁹Be solutionss used for chemical preparation of samples for accelerator mass spectrometry contain the cosmogenic long-lived radionuclide ¹⁰Be at elevated but different ¹⁰Be/⁹Be levels. Within a systematic study of recently produced solutions, comparison to published data and new data on customised solutions from minerals, we recommend - if no customised solution is available - the ⁹Be solutions from Australian Chemical Reagents (ACR) or from LGC. They contain ¹⁰Be/⁹Be at the 3.4 x 10-15 level, which is still suitable for the majority of Earth science applications, compared to customised solutions at the 10-16 level for lowest-level studies. Commercial solutions from Scharlab having different lot numbers, i.e. an identification number assigned to a particular lot of material from a single manufacturer, vary in ¹⁰Be/⁹Be by up to a factor of nine. Hence, it seems an advisable strategy to buy a bigger quantity of a single production batch (such as 10 x 100 ml bottles of ⁹BeBe at 1 g l-1) and have them tested once at any AMS facility before first use.

  • The best ⁹Be carrier for low-level ¹⁰Be/⁹Be applications is a customised one from minerals like phenakite.
  • The best ⁹Be carriers for medium- and high-level ¹⁰Be/⁹Be applications are currently from Australian Chemical Reagents (ACR) or from LGC.
  • As ⁹Be carriers from Scharlab of different batches (LOT) contain ¹⁰Be/⁹Be at different levels, it is advisable to buy a bigger number of bottles of the same LOT of commercial carriers after being identified to have reasonably low isotope ratios.

Keywords: AMS; phenakite; carrier; blank; beryl

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Permalink: https://www.hzdr.de/publications/Publ-32333
Publ.-Id: 32333


Proton range verification with prompt gamma-ray timing and on-line proton bunch monitoring

Permatasari, F.; Lutz, B.; Pausch, G.; Römer, K.; Schellhammer, S.; Wagner, A.; Werner, R.-D.; Weinberger, D.; Werner, T.; Kögler, T.

Range verification is an important prerequisite to unfold the full potential of the finite range of proton beams and to improve treatment precision. The prompt gamma-ray timing (PGT) technique offers a non-invasive approach for range verification using the measured time distribution of the prompt gamma rays produced in the patient. PGT dispenses with a heavy collimator and can be integrated into existing treatment gantries. However, the high sensitivity of this technique to any instabilities in the proton bunch periodicity is a major challenge and demands online monitoring of the proton bunch arrival time. Therefore, we have developed a proton bunch monitor (PBM) comprising fast-scintillating fibers with a double-sided silicon photomultiplier readout. Placing the PBM in the beam halo allows the direct measurement of the proton arrival time at clinical beam intensities while maintaining a processable trigger rate. In a proof-of-principle experiment with a thick acrylic glass target and defined cylindrical air cavities as well as tissue equivalent inserts, a direct monitoring of proton bunches was carried out together with a PGT measurement. With the use of the PBM, another important step towards the clinical translation of the PGT method was taken.

Keywords: proton therapy; treatment verification; radiation detector development

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  • Poster (Online presentation)
    59th Annual Conference of the Particle Therapy Co-operative Group, 04.-07.06.2021, online, online

Permalink: https://www.hzdr.de/publications/Publ-32332
Publ.-Id: 32332


Complexation of Cm(III) and Eu(III) with aqueous phosphates at elevated temperatures

Jordan, N.; Huittinen, N. M.; Jessat, I.; Réal, F.; Vallet, V.; Starke, S.; Eibl, M.

Thermodynamic databases are essential for the safety assessments of radioactive waste repositories. They have to be reliable, comprehensive, and describe the key mechanisms controlling the mobility of contaminants in the environment. However, in many cases these prerequisites are not fulfilled. An important example is the complexation of actinides and lanthanides with aqueous phosphates, for which this work provides complexation constants for spectroscopically identified species at 298K and at elevated temperature.
The complexation of Cm(III) and Eu(III) was studied at submicromolar concentrations by laser-induced luminescence spectroscopy as a function of total phosphate concentration (0-0.06 M ΣPO₄) in the temperature range of 298-363K, using NaClO₄ as a background electrolyte at –log[H⁺] ranging from 2.5 to 3.6. The formation of both CmH₂PO₄²⁺/EuH₂PO₄²⁺ and Cm(H₂PO₄)₂⁺/Eu(H₂PO₄)₂⁺ complexes was revealed, the latter being spectroscopically evidenced for the first time. Complexation constants were found to increase when raising the ionic strength from 0.5 to 3.0 M.
Temperature-dependent complexation constants for the identified species were derived and recalculated to standard conditions using the van´t Hoff equation and the Specific Ion Interaction Theory. Endothermic and entropy driven reactions were established for both Cm(III) and Eu(III) phosphate complexes.
In addition, relativistic quantum chemical investigations were performed to study the complexation strength of Cm(III) with aqueous phosphates, to provide insight into potential changes of the coordination number with increasing temperature and to probe the character of the Cm water and Cm phosphate bonds.

Keywords: curium; phosphate; complexation; temperature; luminescence spectroscopy; thermodynamics; ab initio

  • Lecture (Conference) (Online presentation)
    Goldschmidt2021, 04.-09.07.2021, Lyon, France

Permalink: https://www.hzdr.de/publications/Publ-32331
Publ.-Id: 32331


Comparison of Elemental Analysis Techniques for the Characterization of Commercial Alloys

Seidel, P.; Ebert, D.; Schinke, R.; Möckel, R.; Raatz, S.; Chao, M.; Niederschlag, E.; Kreschel, T.; Gloaguen, R.; Renno, A.

Better quality control for alloy manufacturing and sorting of post-consumer scraps relies heavily on the accurate determination of their chemical composition. In recent decades, analytical tech-niques, such as X-ray fluorescence spectroscopy (XRF), laser-induced breakdown spectroscopy (LIBS), and spark optical emission spectroscopy (spark-OES), found widespread use in the metal industry, though only a few studies were published about the comparison of these techniques for commercially available alloys. Hence, we conducted a study on the evaluation of four analytical techniques (energy-dispersive XRF, wavelength-dispersive XRF, LIBS, and spark-OES) for the de-termination of metal sample composition. It focuses on the quantitative analysis of nine commer-cial alloys, representing the three most important alloy classes: copper, aluminum, and steel. First, spark-OES is proven to serve as a validation technique in the use of certified alloy reference sam-ples. Following an examination of the lateral homogeneity by XRF, the results of the techniques are compared, and reasons for deviations are discussed. Finally, a more general evaluation of each technique with its capabilities and limitations is given, taking operation-relevant parameters, such as measurement speed and calibration effort, into account. This study shall serve as a guide for the routine use of these methods in metal producing and recycling industries.

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Permalink: https://www.hzdr.de/publications/Publ-32330
Publ.-Id: 32330


B20-MnSi films grown on Si(100) substrates with magnetic skyrmion signature

Li, Z.; Yuan, Y.; Hübner, R.; Begeza, V.; Rebohle, L.; Helm, M.; Nielsch, K.; Prucnal, S.; Zhou, S.

Magnetic skyrmions have been suggested as information carriers for future spintronic devices. As the first material with experimentally confirmed skyrmions, B20-type MnSi has the research focus for decades. Although B20-MnSi films have been successfully grown on Si(111) substrates, there is no report about B20-MnSi films on Si(100) substrates, which would be more preferred for practical applications. In this letter, we present the first preparation of B20-MnSi on Si(100) substrates. It is realized by sub-second solid-state reaction between Mn and Si via flash-lamp annealing at ambient pressure. The regrown layer shows an enhanced Curie temperature of 43 K compared with bulk B20-MnSi. The magnetic skyrmion signature is proved in our films by magnetic and transport measurements. The millisecond-range flash annealing provides a promising avenue for the fabrication of Si-based skyrmionic devices.

Keywords: Skyrmions; B20-MnSi; Flash-lamp annealing

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Permalink: https://www.hzdr.de/publications/Publ-32329
Publ.-Id: 32329


Defective Nanographenes Containing Seven-Five-Seven (7–5–7)-Membered Rings

Fei, Y.; Fu, Y.; Bai, X.; Du, L.; Li, Z.; Komber, H.; Low, K.-H.; Zhou, S.; Lee Phillips, D.; Feng, X.; Liu, J.

Defects have been observed in graphene and are expected to playa key role in its optical, electronic, and magnetic properties. However, becausemost of the studies focused on the structural characterization, the implications oftopological defects on the physicochemical properties of graphene remain poorlyunderstood. Here, we demonstrate a bottom-up synthesis of three novelnanographenes (1−3) with well-defined defects in which seven-five-seven (7−5−7)-membered rings were introduced to their sp2carbon frameworks. From theX-ray crystallographic analysis, compound1adopts a nearly planar structure.Compound2, with an additionalfive-membered ring compared to1, possesses aslightly saddle-shaped geometry. Compound3, which can be regarded as the“head-to-head”fusion of1with two bonds, features two saddles connectedtogether. The resultant defective nanographenes1−3were well-investigated byUV−vis absorption, cyclic voltammetry, and time-resolved absorption spectra and further corroborated by density functional theory(DFT) calculations. Detailed experimental and theoretical investigations elucidate that these three nanographenes1−3exhibit ananti-aromatic character in their ground states and display a high stability under ambient conditions, which contrast with the reportedunstable biradicaloid nanographenes that contain heptagons. Our work reported herein offers insights into the understanding ofstructure-related properties and enables the control of the electronic structures of expanded nanographenes with atomically precise defects.

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Permalink: https://www.hzdr.de/publications/Publ-32328
Publ.-Id: 32328


Effect of PAA-induced surface etching on the adhesion properties of ZnO nanostructured films

Meinderink, D.; Kielar, C.; Sobol, O.; Ruhm, L.; Rieker, F.; Nolkemper, K.; Orive, A. G.; Ozcan, O.; Grundmeier, G.

Zinc oxide - polymer interfaces are known to exhibit interesting properties regarding molecular adhesion. This work is aimed at the investigation of the effect of the morphology and surface chemistry on the macroscopic adhesion of a model epoxy-based adhesive to nanorod (ZnO NR) and nanocrystalline (ZnO NC) ZnO-modified surfaces. Both ZnO films have been prepared using hydrothermal synthesis on hot-dip galvanized steel (HDG) surfaces by varying the precursor chemistry in order to control the film morphology. Poly (acrylic acid) (PAA) was used to improve the interfacial adhesion by modifying the morphology and surface chemistry of ZnO nanostructured films. The strong interaction of PAA from a dilute and neutral aqueous solution with the ZnO nanocrystallites was shown to significantly improve the interfacial adhesion by means of a nanoetching process. It was shown that the wet peel-forces correlate well with the considered morphology and surface chemistry.

Keywords: ZnO nanorods; Nanocrystalline ZnO films; Adhesion by mechanical interlocking; Poly(acrylic acid); Morphology control; Interfacial stability

Permalink: https://www.hzdr.de/publications/Publ-32327
Publ.-Id: 32327


Convergent Synthesis of Diversified Reversible Network Leads to Liquid Metal-Containing Conductive Hydrogel Adhesives

Xu, Y.; Rothe, R.; Voigt, D.; Hauser, S.; Cui, M.; Miyagawa, T.; Patino Gaillez, M.; Kurth, T.; Bornhäuser, M.; Pietzsch, J.; Zhang, X.

Many features of extracellular matrices, e.g., self-healing, adhesiveness, viscoelasticity, and conductivity, are associated with the intricate networks composed of many different covalent and non-covalent chemical bonds. Whereas a reductionism approach would have the limitation to fully recapitulate various biological properties with simple chemical structures, mimicking such sophisticated networks by incorporating many different functional groups in a macromolecular system is synthetically challenging. Herein, we propose a strategy of convergent synthesis of complex polymer networks to produce biomimetic electroconductive liquid metal hydrogels. Four precursors could be individually synthesized in one to two reaction steps and characterized, then assembled to form hydrogel adhesives. The convergent synthesis allows us to combine materials of different natures to generate matrices with high adhesive strength, enhanced electroconductivity, good cytocompatibility in vitro and high biocompatibility in vivo. The reversible networks exhibit self-healing and shear-thinning properties, thus allowing for 3D printing and minimally invasive injection for in vivo experiments.

Permalink: https://www.hzdr.de/publications/Publ-32326
Publ.-Id: 32326


Comprehensive Bonding Analysis of Tetravalent f-Element Complexes of the Type [M(salen)2]

Kloditz, R.; Radoske, T.; Schmidt, M.; Heine, T.; Stumpf, T.; Patzschke, M.

Zip-File with the xyz-files of the optimized structures of the studied complexes. Further information can be found in the respective paper and supplementary information.

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Permalink: https://www.hzdr.de/publications/Publ-32325
Publ.-Id: 32325


Comprehensive Bonding Analysis of Tetravalent f-Element Complexes of the Type [M(salen)₂]

Kloditz, R.; Radoske, T.; Schmidt, M.; Heine, T.; Stumpf, T.; Patzschke, M.

Key questions for the study of chemical bonding in actinide compounds are the degree of covalency that can be realized in the bonds to different donor atoms and the relative participation of 5f and 6d orbitals. A manifold of theoretical approaches is available to address these questions, but hitherto no comprehensive assessments are available. Here, we present an in-depth analysis of the metal–ligand bond in a series of actinide metal–organic compounds of the [M(salen)₂] type (M = Ce, Th, Pa, U, Np, Pu) with the Schiff base N,N′-bis(salicylidene)ethylenediamine (salen). All compounds except the Pa complex (only included in the calculations) have been synthesized and characterized experimentally. The experimental data are then used as a basis to quantify the covalency of bonds to both N- and O-donor atoms using simple electron-density differences and the quantum theory of atoms in molecules (QTAIM) with interacting quantum atoms. In addition, the orbital origin of any covalent contributions was studied via natural population analysis (NPA). The results clearly show that the bond to the hard, charged O-donor atoms of salen is consistently not only stronger but also more covalent than bonds to the softer N-donor atoms. On the other hand, in a comparison of the metals, Th shows the most ionic bond character even compared to its 4f analogue Ce. A maximum of the covalency is found for Pa or Np by their absolute and relative covalent bond energies, respectively. This trend also correlates with a significant f- and d-orbital occupation for Pa and Np. These results underline that only a comprehensive computational approach is capable of fully characterizing the covalency in actinide complexes.

Keywords: Actinides; Covalency; QTAIM; Coordination Chemistry; Metal-organic Chemistry; DFT; Electron Density

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  • Secondary publication expected

Permalink: https://www.hzdr.de/publications/Publ-32324
Publ.-Id: 32324


A workflow for the sustainable development of closure models for bubbly flows

Hänsch, S.; Evdokimov, I.; Schlegel, F.; Lucas, D.

Many years of research in developing closure models for polydisperse bubbly flows have produced a plethora of empirical and semi-empirical models.
The continuous development and analysis of such models requires their constant validation with the steadily increasing number of validation cases in
the literature.
In this paper we present a pipeline for the fully-automated analysis of OpenFOAM simulations using the Snakemake workflow management system. The pipeline is applied to an extensive collection of well-established validation cases for bubbly flows and allows the fast and efficient production of large amounts of results that are summarized in well-structured reports. An optional post-processing step introduces a fuzzy-logic controller developed for the detailed analysis of these results by quantifying the agreement of the simulation with the available experimental data. It is demonstrated how such quantification enables the systematic evaluation of new closure models and contributes to a more sustainable model development.

Keywords: Baseline; bubbly flow; OpenFOAM; workflow; Artificial Intelligence

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Permalink: https://www.hzdr.de/publications/Publ-32323
Publ.-Id: 32323


Multilayer interfacial wave dynamics in upright circular cylinders with application to liquid metal batteries

Horstmann, G. M.

Liquid metal batteries (LMBs) are discussed today as an economic grid-scale energy storage, as required for the deployment of fluctuating renewable energies. These batteries consist of three stably stratified liquid layers: two liquid metal electrodes are separated by a thin molten salt electrolyte, this way forming an electrochemical concentration cell. Their completely liquid interior, which is on the one hand very beneficial for the energy efficiency, also poses some major challenges on the other hand. Strong cell currents in combination with electromagnetic fields make liquid metal batteries highly susceptible to various kinds of magnetohydrodynamic instabilities. In particular, the so-called metal pad roll instability (MPRI), which can drive uncontrollable wave motions in both interfaces, was identified as a key limiting factor for the batteries' operational safety.
In this seminar talk, I will present the key results of my PhD thesis, where I was concerned with multilayer interfacial wave dynamics in cylindrical LMB models. In the fist part, I will show the results of a potential flow theory describing gravity–capillary waves in three-layer stratifications. The theory is used to classify different wave coupling states, which comprise different manifestations of the MPRI. Accompanying numerical simulations substantiate that coupling effects will be present in most future LMBs. In the second part, a multilayer sloshing experiment will be introduced, which allows to mechanically excite the same interfacial wave motions as induced by the MPRI. Different sets of experiments emphasize the crucial role of the contact line as well as of viscous damping, both having a strong impact on instability onsets of cylindrical LMBs. In the final part, I will present a new hybrid interfacial sloshing model, which accounts for viscous damping and can explain the experimentally observed resonance dynamics. As a further unexpected result, the sloshing theory predicts the formation of novel spiral wave patterns under the effect of strong damping in higher wave modes.

  • Open Access Logo Invited lecture (Conferences) (Online presentation)
    Online seminars of the Morelia Unit of the Materials Research Institute at the National University of Mexico, 12.02.2021, Mexico City, Mexico

Permalink: https://www.hzdr.de/publications/Publ-32322
Publ.-Id: 32322


Coarse-graining master equation for periodically driven systems

Hotz, R.; Schaller, G.

We analyze Lindblad-Gorini-Kossakowski-Sudarshan-type generators for selected periodically driven open quantum systems. All these generators can be obtained by temporal coarse-graining procedures, and we compare different coarse-graining schemes. Similar to for undriven systems, we find that a dynamically adapted coarse-graining time, effectively yielding non-Markovian dynamics by interpolating through a series of different but invididually Markovian solutions, yields the best results among the different coarse-graining schemes, albeit at highest computational cost.

Keywords: open quantum systems; Floquet theory; periodic driving; Lindblad master equation

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Permalink: https://www.hzdr.de/publications/Publ-32321
Publ.-Id: 32321


Production of no-carrier-added 89Zr at an 18 MeV cyclotron, its purification and use in investigations in solvent extraction

Mansel, A.; Franke, K.

The chemical separation of zirconium from lanthanides by liquid-liquid extraction is challenging but critical for medical and technological applications. Using the example of 89Zr, we optimize the liquid-liquid-extraction process by means of the radiotracer technique. We produced 89Zr by proton irradiation of a metallic yttrium target at a cyclotron. The purification of the radionuclide was performed by a UTEVA resin. 89Zr was separated in no-carrier-added form in a sulfuric acid solution. 89Zr was successfully used in solvent extraction tests with calixarenes for the separation of zirconium from lanthanides. This reaction is suitable for the efficient extraction and purification of lanthanides.

Keywords: Zirconium-89; Solvent extraction with calixarenes; Natural yttrium-89 target; Proton induced nuclear reaction; Chemical separation

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  • Zr-PAPER
    ROBIS: 33414 HZDR-primary research data are used by this (Id 32320) publication

Permalink: https://www.hzdr.de/publications/Publ-32320
Publ.-Id: 32320


Nematic shells: new insights in topology- and curvature-induced effects

Napoli, G.; Pylypovskyi, O.; Sheka, D.; Vergoli, L.

Orientable materials, such as magnetic materials or liquid crystals, are known to give rise to several special textures, whose complexity is as beautiful as it is interesting to explore and understand their nature. Their confinement in curved layers gives rise to new geometry-induced effects that are not usually observed in flat layers. In this paper we draw a parallel between ferromagnetic and nematic shells, both of which are characterized by local interaction and anchoring potentials. We show that, the different nature of the order parameter, a vector in ferromagnets and a tensor in nematics, although leading to similar curvature-induced effects (such as anisotropy and chirality), yields different textures on genus zero surfaces. Thus, on a sphere, the textures of ferromagnets are characterised by integer charge vortices, while the textures of nematics also admit half-integer charge vortices.

Keywords: nematics; liquid crystals; spherical geometry; curvilinear geometry

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Permalink: https://www.hzdr.de/publications/Publ-32319
Publ.-Id: 32319


2020 Roadmap on Plasma Accelerators

Albert, F.; Couprie, M.-E.; Debus, A.; Downer, M.; Faure, J.; Flacco, A.; Gizzi, L.; Grismayer, T.; Huebl, A.; Joshi, C.; Labat, M.; Leemans, W.; Maier, A.; Mangles, S.; Mason, P.; Mathieu, F.; Muggli, P.; Nishiuchi, M.; Osterhoff, J.; Rajeev, P.; Schramm, U.; Schreiber, J.; Thomas, A.; Vay, J.-L.; Vranic, M.; Zeil, K.

Plasma-based accelerators use the strong electromagnetic fields that can be supported by plasmas to accelerate charged particles to high energies. Accelerating field structures in plasma can be generated by powerful laser pulses or charged particle beams. This research field has recently transitioned from involving a few small-scale efforts to the development of national and international networks of scientists supported by substantial investment in large-scale research infrastructure. In this New Journal of Physics 2020 Plasma Accelerator Roadmap, perspectives from experts in this field provide a summary overview of the field and insights into the research needs and developments for an international audience of scientists, including graduate students and researchers entering the field.

Permalink: https://www.hzdr.de/publications/Publ-32318
Publ.-Id: 32318


Photons or protons for reirradiation in (non-)small cell lung cancer: Results of the multicentric ROCOCO in silico study

Troost, E. G. C.; Wink, K. C. J.; Roelofs, E.; Simone Ii, C. B.; Makocki, S.; Löck, S.; van Kollenburg, P.; Dechambre, D.; Minken, A. W. H.; van der Stoep, J.; Avery, S.; Jansen, N.; Solberg, T.; Bussink, J.; de Ruysscher, D.

Objective: Locally recurrent disease is of increasing concern in (non-) small cell lung cancer [(N)SCLC] patients. Local reirradiation with photons or particles may be of benefit to these patients. In this multicentre in silico trial performed within the Radiation Oncology Collaborative Comparison (ROCOCO) consortium, the doses to the target volumes and organs at risk (OARs) were compared when using several photon and proton techniques in patients with recurrent localised lung cancer scheduled to undergo reirradiation. Methods: 24 consecutive patients with a second primary (N)SCLC or recurrent disease after curative-intent, standard fractionated radio(chemo)therapy were included in this study. The target volumes and OARs were centrally contoured and distributed to the participating ROCOCO sites. Remaining doses to the OARs were calculated on an individual patient’s basis. Treatment planning was performed by the participating site using the clinical treatment planning system and associated beam characteristics. Results: Treatment plans for all modalities (five photon and two proton plans per patient) were available for 22 patients (N = 154 plans). 3D-conformal photon therapy and double-scattered proton therapy delivered significantly lower doses to the target volumes. The highly conformal techniques, i.e., intensity modulated radiation therapy (IMRT), volumetric modulated arc therapy (VMAT), CyberKnife, TomoTherapy and intensity-modulated proton therapy (IMPT), reached the highest doses in the target volumes. Of these, IMPT was able to statistically significantly decrease the radiation doses to the OARs. Conclusion: Highly conformal photon and proton beam techniques enable high-dose reirradiation of the target volume. They, however, significantly differ in the dose deposited in the OARs. The therapeutic options, i.e., reirradiation or systemic therapy, need to be carefully weighed and discussed with the patients. Advances in knowledge: Highly conformal photon and proton beam techniques enable high-dose reirradiation of the target volume. In light of the abilities of the various highly conformal techniques to spare specific OARs, the therapeutic options need to be carefully weighed and patients included in the decision-making process.

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Permalink: https://www.hzdr.de/publications/Publ-32317
Publ.-Id: 32317


Specific requirements for translation of biological research into clinical radiation oncology

Krause, M.; Alsner, J.; Linge, A.; Bütof, R.; Löck, S.; Bristow, R.

Radiotherapy has been optimized over the last decades not only through technological advances, but also through the translation of biological knowledge into clinical treatment schedules. Optimization of fractionation schedules and/or the introduction of simultaneous combined systemic treatment have significantly improved tumour cure rates in several cancer types.
With modern techniques, we are currently able to measure factors of radiation resistance or radiation sensitivity in patient tumours; the definition of new biomarkers is expected to further enable personalized treatments. In this Review article, we overview important translation paths and summarize the quality requirements for preclinical and translational studies that will help to avoid bias in trial results.

Keywords: biomarkers; clinical trials; personalized treatment; quality; radiotherapy; translational research

Permalink: https://www.hzdr.de/publications/Publ-32316
Publ.-Id: 32316


Exploring point defects and trap states in undoped SrTiO3 single crystals

Siebenhofer, M.; Baiutti, F.; de Dios Sirvent, J.; Huber, T. M.; Viernstein, A.; Smetaczek, S.; Herzig, C.; Liedke, M. O.; Butterling, M.; Wagner, A.; Hirschmann, E.; Limbeck, A.; Tarancon, A.; Fleig, J.; Kubicek, M.

The defect chemistry and electronic trapping energies in undoped single crystalline SrTiO3 were examined by electrochemical impedance spectroscopy (EIS) at low (25-160°C) and intermediate (500-700°C) temperatures. At intermediate temperatures, the electronic and ionic conductivity as well as the chemical capacitance of SrTiO3 were determined as a function of T and p(O2) by employing a modified transmission line equivalent circuit to accurately describe the measured system. Defect modelling based on chemical capacitance measurements is established as a new method to determine the concentrations and the thermodynamic properties of ionic and electronic defects in SrTiO3. This method has potential for a wide application for mixed ionic and electronic conducting materials. Impedance spectroscopy at low temperatures was used to further quantify the electronic trapping energies of the main ionic defects of SrTiO3. Utilization of the chemical capacitance allows the establishment of a defect model based solely on electrochemical measurements, which correctly predicts the conductivity and the chemical capacitance, unveiling the concentrations of internal defects. This analysis yields a concentration of 6 ppm for acceptor-type titanium vacancies in the investigated SrTiO3 single crystals, which was experimentally confirmed by complementary Positron Annihilation Lifetime Spectroscopy measurements. The employed method is sensitive for electronically relevant defects in concentrations even below 1 ppm.

Keywords: electrochemical impedance spectroscopy; positron annihilation lifetime spectroscopy; SrTiO3; defects

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Permalink: https://www.hzdr.de/publications/Publ-32315
Publ.-Id: 32315


Quantum-mechanical calculations of novel heterocycles as building blocks of 2D-COFs with extended π-conjugation

Asteriadis, A.

For more than a decade, Covalent Organic Frameworks (COFs) have been investigated for various applications. Recently, focus is especially on 2D COFs, a field which is constantly under development. They exhibit very interesting properties, for example, for gas storage, drug delivery, or more recently for electronic transport.

COFs are generally built of organic molecules, such as benzene or naphthalene, which act as linkers, and inorganic heterocycles, such as borazine or boroxine, which are the so-called connectors. Since the first synthesis of COFs back in 2005 by Yaghi, many molecules were used to build these materials with various properties. These properties can be tuned by stoichiometry, size, and functionalization of the building blocks.

The main idea of this project is to investigate the geometries and electronic properties of novel building blocks, especially the connectors, which can be used to build 2D COFs. For this purpose, four novel inorganic heterocyclic molecules, namely B₃N₃H₆, N₃S₃H₃, B₃S₃H₃ and Al₃N₃H₆, as proposed by our experimental collaborator from TU Dresden (Dr. A. Schneemann) were used as connectors. These were expected to provide good π-conjugations within the heterocycles. These molecules, joint together with the organic linkers, are expected to offer extended conjugation over the periodic COFs, providing interesting electronic transport properties.

In this study, we used these four new heterocycle molecules together with nine well-known organic linkers and calculated their geometric and electronic properties, including the single building blocks, finite models, and 2D COFs. All calculations were carried out using TZP basis set and PBE exchange-correlation functional as implemented in the AMS-code, settings selected after extended benchmarking of methods. All of the investigated finite fragments and periodic COFs showed extended π-conjugation, indicating that the electronic properties of finite building blocks are retained in the extended systems upon formation of the 2D COF. The latter were also investigated for their band structures, which showed interesting properties: i) light electrons and heavy holes or vice versa, depending on the heterocycle molecule, which are interesting for transport applications; ii) the expected signatures of kagome (kgm) and honeycomb (hcb) lattices are presented in the band structures of COFs and the interesting points could be reached by doping or functionalization.

  • Master thesis
    Leipzig University, 2021
    Mentor: PD Dr. A. B. Kuc
    68 Seiten

Permalink: https://www.hzdr.de/publications/Publ-32314
Publ.-Id: 32314


Control Over Self-Assembled Janus Clusters by the Strength of Magnetic Field in H₂O₂

Alsaadawi, Y.; Eichler-Volf, A.; Heigl, M.; Zahn, P.; Albrecht, M.; Erbe, A.

Colloidal Janus microparticles can be propelled by controlled chemical reactions on their surfaces. Such microswimmers have been used as model systems for the behavior on the microscale and ascarriers for cargo to well-defined positions in hard-to-access areas. Here we demonstrate the propagation motion of clusters of magnetic Janus particles driven by the catalytic decomposition of H₂O₂ on their metallic caps. The magnetic moments of their caps lead to certain spatial arrangements of Janus particles, which can be influenced by external magnetic fields. We investigate how the arrangement of the particles and caps determines the driven motion of the particle clusters. In addition, we show the influence ofconfining walls on the cluster motion, which will be encountered in any real-life biological system.

Keywords: Janus particles; Magnetic caps; Hydrogen peroxide propulsion; Catalytic propulsion; Magnetic manipulation

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Permalink: https://www.hzdr.de/publications/Publ-32313
Publ.-Id: 32313


X-ray Spectroscopic Studies of a Solid-Density Germanium Plasma Created by a Free Electron Laser

Perez-Callejo, G.; Vinko, S. M.; Ren, S.; Royle, R.; Humphries, O. S.; Preston, T. R.; Hammel, B. A.; Chung, H.-K.; Burian, T.; Vozda, V.; Lin, M.-F.; Brandt Van Driel, T.; Wark, J. S.

The generation of solid-density plasmas in a controlled manner using an X-ray free electron laser (XFEL) has opened up the possibility of diagnosing the atomic properties of hot, strongly coupled systems in novel ways. Previous work has concentrated on K-shell emission spectroscopy of low Z (<= 14) elements. Here, we extend these studies to the mid-Z(=32) element Germanium, where the XFEL creates copious L-shell holes, and the plasma conditions are interrogated by recording of the associated L-shell X-ray emission spectra. Given the desirability of generating as uniform a plasma as possible, we present here a study of the effects of the FEL photon energy on the temperatures and electron densities created, and their uniformity in the FEL beam propagation direction. We show that good uniformity can be achieved by tuning the photon energy of the XFEL such that it does not overlap significantly with L-shell to M-shell bound-bound transitions, and lies below the L-edges of the ions formed during the heating process. Reasonable agreement between experiment and simulations is found for the emitted X-ray spectra, demonstrating that for these higher Z elements, the selection of appropriate XFEL parameters is important for achieving uniformity in the plasma conditions.

Keywords: High energy density; Plasma opacity; XFEL; spectroscopy

Permalink: https://www.hzdr.de/publications/Publ-32312
Publ.-Id: 32312


Electrical tunability of terahertz nonlinearity in graphene

Kovalev, S.; Hafez, H. A.; Tielrooij, K.-J.; Deinert, J.-C.; Ilyakov, I.; Awari, N.; Alcaraz, D.; Soundarapandian, K.; Saleta, D.; Germanskiy, S.; Chen, M.; Bawatna, M.; Green, B. W.; Koppens, F. H. L.; Mittendorff, M.; Bonn, M.; Gensch, M.; Turchinovich, D.

Graphene is conceivably the most nonlinear optoelectronic material. Its nonlinear optical coefficients in the terahertz (THz) frequency range surpass those of other materials by many orders of magnitude. This, in particular, allows one to use graphene for extremely efficient up-conversion of sub-THz electronic input signals into the THz frequency range at room temperature and under ambient conditions, thus paving the way for practical graphene-based ultrahigh-frequency electronic technology. Here, we show that the THz nonlinearity of graphene can be efficiently controlled using electrical gating, with gating voltages as low as a few volts. For example, optimal electrical gating enhances the power conversion efficiency in THz third-harmonic generation in graphene by about two orders of magnitude. We demonstrate gating control of THz nonlinearity of graphene for both ultrashort single-cycle and quasi-monochromatic multi-cycle input signals. Our experimental results are in quantitative agreement with a physical model of graphene nonlinearity, describing the time-dependent thermodynamic balance maintained within the electronic population of graphene during interaction with ultrafast electric fields. Our results can serve as a basis for straightforward and accurate design of devices and applications for efficient electronic signal processing in graphene at ultra-high frequencies.

Keywords: Graphene; THz-driven dynamics; Terahertz; Dirac material; Electrical gating; High harmonic generation; Optoelectronics; Ultrafast

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Permalink: https://www.hzdr.de/publications/Publ-32311
Publ.-Id: 32311


Printable Giant Magnetoresistive Sensors for Highly Compliant On-Skin Electronics

Ha, M.; Canon Bermudez, G. S.; Kosub, T.; Zabila, Y.; Oliveros Mata, E. S.; Illing, R.; Faßbender, J.; Makarov, D.

Magnetic field sensors, which can perceive environmental changes with respect to altered magnetic fields, enable proximity sensing ranging from touchless human-machine interaction to noninvasive medical diagnostics. In this regard, magnetic field sensors should be aimed toward perfect mounting on the curved human body and uneven organs without any mechanical constraints, at the same time, pursuing high sensitivity in low magnetic fields at 1 mT for the practical use of wearable electronics to the general public. Here, we demonstrate that high performance giant magnetoresistive (GMR) sensors can be printed on ultrathin 3-µm-thick polymeric foils enabling the mechanically imperceptible magnetoelectronics. Thanks to their excellent compliancy, the printed GMR sensors well adapt to the periodic buckling surface. They constitute the first example of printed GMR sensors, revealing 2 orders of magnitude improvements in mechanical stability and sensitivity at small magnetic fields, compared to the state-of-the-art printed magnetoelectronics [1]. Even when bent to a radius of 16 µm, the sensors screen printed on ultrathin foils remain fully intact and possess high sensitivity of 3 /T in a low magnetic field of 0.88 mT. With this performance, the compliant GMR sensors can be used as components of on-skin interactive electronics as we demonstrate with a touchless control of virtual objects including zooming in and out of interactive maps and scrolling through electronic documents.
[1] Meyer, J., Rempel, T., Schäfers, M., Wittbracht, F., Müller, C., Patel, A., Hütten, A., Smart Mater. Struct. 22 (2013) 025032-025037.

  • Lecture (Conference)
    6th International Conference on Advances in Functional Materials, 15.-17.02.2021, Jeju Island, South Korea

Permalink: https://www.hzdr.de/publications/Publ-32310
Publ.-Id: 32310


Mineral Dissolution Rates: Importance of Surface Reactivity

Schabernack, J.; Fischer, C.

Mineral dissolution plays a key role in many environmental and technical fields, e.g., weathering, building materials, as well as host rock characterization for potential nuclear waste repositories. The rate of mineral dissolution in water is controlled by two parameters: (1) transport of dissolved species over and from the interface determined by advective fluid flow and diffusion (transport control) and (2) crystal surface reactivity (surface reactivity control). Current reactive transport models (RTM) simulating species transport commonly calculate mineral dissolution by using rate laws [1]. These rate laws solely depend on species concentration in the fluid and therefore do not include intrinsic variability of surface reactivity. Experimental studies under surface-controlled conditions have shown a heterogeneous distribution of reaction rates [2]. This rate heterogeneity is caused by nanotopographical structures on the crystal surface, such as steps and etch pits that are generated at lattice defects. At these structures, the high density of reactive kink sites is leading to a local increase in dissolution rates.
In this study, we test whether experimentally observed rate heterogeneities can be reproduced by using current RTMs. We apply a standard RTM approach combined with the measured surface topography of a calcite single crystal [2]. Calcite is one of the larger mineral components in the sandy facies of the Opalinus clay formation, that is under consideration for nuclear waste storage. The calculated surface dissolution rate maps are compared to experimentally derived rate maps. The results show that the measured rate heterogeneities cannot be reproduced with the existing RTM approach. To improve the predictive capabilities of RTMs, the surface reactivity that is intrinsic to the mineral needs to be implemented into rate calculations. Investigating calcite surface reactivity in the context of dissolution can also yield information about other kinetic surface processes such as the adsorption of radionuclides. We discuss parameterization of surface reactivity via proxy parameters, such as surface roughness or surface slope. The implementation of these proxy parameters will allow for a more precise prediction of host rock-fluid interaction over large time scales in RTMs, relevant for safety assessment.
[1] P. Agrawal, A. Raoof, O. Iliev and M. Wolthers, Evolution of pore-shape and its impact on pore conductivity during CO2 injection in calcite: Single pore simulations and microfluidic experiments, Advances in Water Resources, 136, 103480 (2020).
[2] I. Bibi, R.S. Arvidson, C. Fischer and A. Luttge: Temporal Evolution of Calcite Surface Dissolution Kinetics, Minerals, 8, 256 (2018).

Keywords: Reactive Transport Model; Mineral Dissolution; Crystal Surface Reactivity

  • Poster (Online presentation)
    2. Tage der Standortauswahl, 11.-12.02.2021, Freiberg, Germany

Permalink: https://www.hzdr.de/publications/Publ-32309
Publ.-Id: 32309


OpenFOAM hybrid - A Morphology Adaptive Multifield Two-fluid Model

Schlegel, F.; Meller, R.; Krull, B.; Lehnigk, R.; Tekavcic, M.

The simulation of industrial multiphase flows is challenging, because these flows are typically characterized by coexisting morphologies. Modern simulation methods are well established for dispersed (e.g., Euler-Euler) or resolved (e.g., Volume-of-Fluid) interfacial structures. We propose a morphology adaptive multifield two-fluid model, which is able to handle dispersed and resolved interfacial structures coexisting in the computational domain with the same set of equations. The interfacial drag formulation of Štrubelj and Tiselj (Int J Numer Methods Eng, 2011, Vol. 85, 575-590) is used to describe large interfacial structures in a volume-of-fluid-like manner. For the dispersed structures, the HZDR baseline model is applied. The functionality of the framework is demonstrated by investigating a gas bubble, rising in a liquid, which is laden with micro gas bubbles, a 2D stagnant stratification of water and oil, sharing a large-scale interface, which is penetrated by micro gas bubbles, and an isothermal counter-current stratified flow case. For the latter the framework symmetric and asymmetric turbulence damping is used to account for turbulent flow conditions near an interface. Recent developments focus on the transition region, where bubbles are either over- or under-resolved for Euler-Euler or Volume-of-Fluid (Fig. 1). A drag model to allow tangential slip at an interface and a filtering technique are proposed for stable and robust handling interfacial structures in the transition region. Furthermore, a concept is presented for the transition of oversized dispersed bubbles into the resolved phase.

Keywords: Multiphase Flow; Numerical Simulation; Euler-Euler; OpenFOAM; Hybrid Model

Related publications

  • Lecture (Conference) (Online presentation)
    19th International Topical Meeting on Nuclear Reactor Thermal Hydraulics (NURETH 19), 06.-11.03.2022, Brüssel, Belgien
  • Contribution to proceedings
    19th International Topical Meeting on Nuclear Reactor Thermal Hydraulics (NURETH-19), 06.-11.03.2022, Brüssel, Belgien
    Proceedings of the 19th International Topical Meeting on Nuclear Reactor Thermal Hydraulics
  • Open Access Logo Nuclear Science and Engineering 197(2022)10, 2620-2633
    Online First (2022) DOI: 10.1080/00295639.2022.2120316
    Cited 1 times in Scopus

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Permalink: https://www.hzdr.de/publications/Publ-32308
Publ.-Id: 32308


U(VI) and Eu(III) bioassociation behavior and uptake mechanisms of plant cells

Jessat, J.; Moll, H.; Bilke, M.-L.; John, W.; Hübner, R.; Steudtner, R.; Drobot, B.; Bok, F.; Stumpf, T.; Sachs, S.

For a safety assessment of nuclear waste repositories, it is necessary to consider accident scenarios through which radionuclides (RN) can enter the biosphere up to the food chain via groundwater and soil. It is necessary to generate detailed knowledge about the uptake pathways and the interaction of RN with plants to contribute to the molecular process understanding required for a reliable biogeochemical modeling. We investigated the uptake and immobilization (bioassociation) of U(VI) and Eu(III) as a non-radioactive analogue for trivalent actinides by two typical crop plant cell cultures as model systems: canola (Brassica napus) and carrot (Daucus carota). For both metals a time- and concentration-dependent bioassociation behavior was observed, which shows differences between the two plant cell types. U(VI) and Eu(III) were used as luminescence probes to explore their speciation in the two systems. Therefore, time-resolved laser-induced fluorescence spectroscopy (TRLFS) was performed under cryogenic conditions. For an investigation of possible uptake pathways of the metals, it must be considered that both U and Eu are non-essential heavy metals for plants. Therefore, it can be assumed that they have no specific uptake pathway into the plant cells. Possible uptake routes are the use of transport systems of essential micronutrients, whose homeostasis can be disturbed by U(VI) and Eu(III), but uptake via endocytosis and mechanosensitive ion channels is also possible. Experiments were performed to investigate whether the metals can be unspecifically taken up into the cells by blocking Ca(II) ion channels with GdCl3. The investigations are supplemented by transmission electron microscopy combined with energy-dispersive X-ray spectroscopy (TEM with EDX mapping), which contribute to an improved understanding of the processes taking place by localizing the metals in the plant cell.

Keywords: plant cells; radionuclides; uptake mechanisms

  • Lecture (Conference) (Online presentation)
    Goldschmidt 2021, 04.-09.07.2021, Lyon, France

Permalink: https://www.hzdr.de/publications/Publ-32307
Publ.-Id: 32307


Euler-Euler modelling of bubbly flow using particle-center-averaging method

Lyu, H.; Schlegel, F.; Rzehak, R.; Lucas, D.

The standard Euler-Euler two-fluid modelling is based on the phase averaging method and the bubble forces are functions of the gas volume fraction. Therefore, it is not guaranteed that all the gas belonging to the same bubble experiences the same force and moves with the same velocity. However, closure models for interfacial forces are typically developed based on the assumption that the bubbles’ motion can be represented by their center-of-mass on which the forces act. This inconsistency can lead to a nonphysical gas concentration in the center of a pipe or near its wall if the mesh size is smaller than the bubble diameter. In addition, a mesh independent solution may not exist in such simulations. In the present contribution, a particle-center-averaged method is used to average quantities related to the disperse phase such that the bubble forces act on the bubble centers. A systematic approach for the simulation of bubbly flows using the particle-center-averaged method is developed by combining the HZDR baseline closure models, a diffusion-based method for the field coupling and the Euler-Euler framework using the particle-center-averaged method. A physically motivated model for the wall-contact force is introduced to ensure that the bubble centers cannot come arbitrarily close to the walls. To validate this approach, a comparison is made with experimental data for monodisperse and fixed polydisperse bubbly flows in two different pipes. The results show that the particle-center-averaged method can alleviate the over-prediction of the peaks in the gas volume fraction profiles in the near wall region.

Keywords: Particle-center-averaging method; bubble's number density; diffusion equation; bubble force

  • Contribution to proceedings
    19th International Meeting on Nuclear Reactor Thermal Hydraulics, 06.-11.03.2022, Square Brussels Meeting Centre, Belgium

Permalink: https://www.hzdr.de/publications/Publ-32306
Publ.-Id: 32306


Recovery of nanodiamonds produced by laser-induced shock compression of polystyrene

Schuster, A.; Hartley, N.; Lütgert, B. J.; Voigt, K.; Vorberger, J.; Zhang, M.; Benad, A.; Eychmüller, A.; Klemmed, B.; Gericke, D. O.; Rack, A.; Bagnoud, V.; Blazevic, A.; Brabetz, C.; Eisenbarth, U.; Götte, S.; Reemts, D.; Schumacher, D.; Toimil Molares, M. E.; Tomut, M.; Kraus, D.

Hydrocarbons are highly abundant in icy giant planets like Uranus and Neptune and their interior conditions can be created in the laboratory on a nanosecond timescale by applying the technique of laser-induced shock compression using high energy lasers. Based on this method, nanodiamond formation in a simplified hydrocarbon representative, polystyrene (C₈H₈), was observed via in situ X-ray diffraction (XRD). The goal is to physically recover the nanodiamonds that are ejected at hypervelocities upon shock-break out to un-derstand the underlying hydrocarbon separation mechanism by analysing their shape, size, surface mod-ifications and defects. This work is important for planetary interior modelling and may present an additional route for nanodiamond production.

  • Open Access Logo Contribution to external collection
    in: News and Reports from High Energy Density generated by Heavy Ion and Laser Beams 2019, Darmstadt: GSI, 2020
    DOI: 10.15120/GSI-2020-01321

Permalink: https://www.hzdr.de/publications/Publ-32305
Publ.-Id: 32305


How Hyperspectral Image Unmixing and Denoising Can Boost Each Other

Rasti, B.; Koirala, B.; Scheunders, P.; Ghamisi, P.

Hyperspectral linear unmixing and denoising are highly related hyperspectral image (HSI) analysis tasks. In particular, with the assumption of Gaussian noise, the linear model assumed for the HSI in the case of low-rank denoising is often the same as the one used in HSI unmixing. However, the optimization criterion and the assumptions on the constraints are different. Additionally, noise reduction as a preprocessing step in hyperspectral data analysis is often ignored. The main goal of this paper is to study experimentally the influence of noise on the process of hyperspectral unmixing by: (1) investigating the effect of noise reduction as a preprocessing step on the performance of hyperspectral unmixing; (2) studying the relation between noise and different endmember selection strategies; (3) investigating the performance of HSI unmixing as an HSI denoiser; (4) comparing the denoising performance of spectral unmixing, state-of-the-art HSI denoising techniques, and the combination of both. All experiments are performed on simulated and real datasets.

Keywords: hyperspectral image; unmixing; denoising; linear mixing model; low-rank model; noise reduction; abu

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Permalink: https://www.hzdr.de/publications/Publ-32304
Publ.-Id: 32304


Feature Extraction for Hyperspectral Imagery: The Evolution From Shallow to Deep: Overview and Toolbox

Rasti, B.; Hong, D.; Hang, R.; Ghamisi, P.; Kang, X.; Chanussot, J.; Benediktsson, J. A.

Hyperspectral images (HSIs) provide detailed spectral information through hundreds of (narrow) spectral channels (also known as dimensionality or bands), which can be used to accurately classify diverse materials of interest. The increased dimensionality of such data makes it possible to significantly improve data information content but provides a challenge to conventional techniques (the so-called curse of dimensionality) for accurate analysis of HSIs.

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Permalink: https://www.hzdr.de/publications/Publ-32303
Publ.-Id: 32303


Direct observation of shock‐induced disordering of enstatite below the melting temperature

Hernandez, J.-A.; Morard, G.; Guarguaglini, M.; Alonso-Mori, R.; Benuzzi-Mounaix, A.; Bolis, R.; Fiquet, G.; Galtier, E.; Gleason, A. E.; Glenzer, S.; Guyot, F.; Ko, B.; Lee, H. J.; Mao, W. L.; Nagler, B.; Ozaki, N.; Schuster, A.; Shim, S. H.; Vinci, T.; Ravasio, A.

We report in situ structural measurements of shock‐compressed single crystal orthoenstatite up to 337 ± 55 GPa on the Hugoniot, obtained by coupling ultrafast X‐ray diffraction to laser‐driven shock compression. Shock compression induces a disordering of the crystalline structure evidenced by the appearance of a diffuse X‐ray diffraction signal at nanosecond timescales at 80 ± 13 GPa on the Hugoniot, well below the equilibrium melting pressure (>170 GPa). The formation of bridgmanite and post‐perovskite have been indirectly reported in microsecond‐scale plate‐impact experiments. Therefore, we interpret the high‐pressure disordered state we observed at nanosecond scale as an intermediate structure from which bridgmanite and post‐perovskite crystallize at longer timescales. This evidence of a disordered structure of MgSiO₃ on the Hugoniot indicates that the degree of polymerization of silicates is a key parameter to constrain the actual thermodynamics of shocks in natural environments.

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Permalink: https://www.hzdr.de/publications/Publ-32302
Publ.-Id: 32302


Comparing the optical properties and thermal stability of green (TbPO4), yellow (DyPO4), and red (PrPO4) emitting single crystal samples

Sharma, S.; Beyer, J.; Gloaguen, R.; Heitmann, J.

Blue, green and red-emitting phosphors for near-UV/blue based phosphor blend converted white-light emitting devices have been investigated extensively over the past years. Herein, we present our results on the optical spectroscopy of single crystal samples of TbPO4, DyPO4 and PrPO4 exhibiting prominent emission at green (545 nm), yellow (574 nm) and red (616 nm) region of the electromagnetic spectrum, respectively. We study the temperature dependence of their emission spectra for excitations at 365 and 455 nm, to mimic experimental conditions for phosphor converted light emitting diodes, to show that their thermal quenching temperature is 730 K for TbPO4 (excitation 365 nm), 490 and 520 K for DyPO4 (excitation at 365 and 455 nm), and 540 K for PrPO4 (excitation 455 nm). The TbPO4 emission does not show any considerable blue/red shift at elevated temperatures, while DyPO4 emission is observed close to the center of CIE coordinate diagram. The PrPO4 sample possesses high color purity which shows slight yellow-shift at elevated temperatures. The ground state of Pr3+ and Tb3+ are found to be within the band gap suggesting that both are able to trap holes from the valence band as evinced from the thermoluminescence glow curve data which shows peak maxima at 422 and 437 K due to hole release from the Pr4+ and Tb4+, respectively. The result suggests that the samples have large potential for solid state lighting devices upon choice of an appropriate excitation wavelength.

Permalink: https://www.hzdr.de/publications/Publ-32301
Publ.-Id: 32301


Library of UV-Visible Absorption Spectra of Rare Earth Orthophosphates, LnPO4 (Ln = La-Lu, except Pm)

Sharma, S. K.; Behm, T.; Köhler, T.; Beyer, J.; Gloaguen, R.; Heitmann, J.

In recent times, rare earth orthophosphates ( Ln PO 4 ) have shown great potential as efficient optical materials. They possess either monazite or xenotime –type structures. These light or heavy rare earth bearing orthophosphates also exhibit an extraordinary stability over geological time scale in nature, ∼10 9 years. In the present contribution, we measure, collect, and present a library of absorption spectra of all the Ln PO 4 hosts ( Ln = La–Lu, except Pm) using their single crystal samples, to conclude that the observed spectral features for wavelengths longer than 200 nm were attributable to either Ln- or defect related centers, which corroborate the fact that they have a bandgap higher than 8.0 eV. The absorption band around wavelength, 275 nm, corresponds to defect absorption related to PO 3 centers and/or oxygen vacancies. The hosts can potentially be used to study and interpret unperturbed rare earth emissions due to absence of host related absorption above 300 nm. The information presented herein is expected to serve as a library of absorption spectra for geologists, physicists, material scientists, and chemists working in the field of rare earths.

Keywords: orthophosphate; lanthanide; monazite/xenotime-structure; absorption spectra

Permalink: https://www.hzdr.de/publications/Publ-32300
Publ.-Id: 32300


Development of Sustainable Test Sites for Mineral Exploration and Knowledge Spillover for Industry

Kesselring, M.; Wagner, F.; Kirsch, M.; Ajjabou, L.; Gloaguen, R.

In mineral exploration, pressure is growing to develop innovative technologies and methods with a lower impact on the social and physical environment. To assess the performance and impact of these technologies and methods, test sites are required. Embedded in the literature on sustainable development, this paper explores how social and environmental measures can be implemented in the design of test sites and what industry stake can learn from sustainable test sites. Through qualitative research, two value networks were developed, one for a sustainable test site approach and another for the existing business practice in mineral exploration. Respondents include public sector officials as well as experts in the social, environmental, business, geoscience, and industry fields. The analysis identifies key drivers for the development of socially and environmentally accepted test sites, thus drawing up actionable points for the mineral exploration industry to increase sustainability. The findings of this paper suggest that the integration of experts and partners from social, as well as environmental, sciences drives sustainability at test sites. For industry application, this results in the need to adapt the activities performed, align resource use with sustainability indicators, and also reconfigure the network of partners towards more socially and environmentally oriented business practices.

Keywords: mineral exploration; sustainable development; test sites

Permalink: https://www.hzdr.de/publications/Publ-32299
Publ.-Id: 32299


Large-Scale Neural Solvers for Partial Differential Equations

Stiller, P.; Bethke, F.; Böhme, M.; Pausch, R.; Debus, A.; Torge, S.; Vorberger, J.; Bussmann, M.; Hoffmann, N.

Solving partial differential equations (PDE) is an indispensable part of many branches of science as many processes can be modelled in terms of PDEs. However, recent numerical solvers require manual discretization of the underlying equation as well as sophisticated, tailored code for distributed computing. Scanning the parameters of the underlying model significantly increases the runtime as the simulations have to be cold-started for each parameter configuration. Machine Learning based surrogate models denote promising ways for learning complex relationship among input, parameter and solution. However, recent generative neural networks require lots of training data, i.e. full simulation runs making them costly. In contrast, we examine the applicability of continuous, mesh-free neural solvers for partial differential equations, physics-informed neural networks (PINNs) solely requiring initial/boundary values and validation points for training but no simulation data. The induced curse of dimensionality is approached by learning a domain decomposition that steers the number of neurons per unit volume and significantly improves runtime. Distributed training on large-scale cluster systems also promises great utilization of large quantities of GPUs which we assess by a comprehensive evaluation study. Finally, we discuss the accuracy of GatedPINN with respect to analytical solutions- as well as state-of-the-art numerical solvers, such as spectral solvers.

Keywords: PDE solving; Physics-informed Neural Networks; Machine Learning; HPC

  • Contribution to proceedings
    SMC 2020: Driving Scientific and Engineering Discoveries Through the Convergence of HPC, Big Data and AI pp, 26.-28.08.2020, Virtual Conference, Virtual Conference
    Driving Scientific and Engineering Discoveries Through the Convergence of HPC, Big Data and AI: Springer Nature Switzerland AG 2020, 978-3-030-63393-6
    DOI: 10.1007/978-3-030-63393-6

Permalink: https://www.hzdr.de/publications/Publ-32298
Publ.-Id: 32298


Structural Similarity Based Anatomical and Functional Brain Imaging Fusion

Kumar, N.; Hoffmann, N.; Oelschlägel, M.; Koch, E.; Kirsch, M.; Gumhold, S.

Multimodal medical image fusion helps in combining contrasting features from two or more input imaging modalities to represent fused information in a single image. One of the pivotal clinical applications of medical image fusion is the merging of anatomical and functional modalities for fast diagnosis of malign tissues. In this paper, we present a novel end-to-end unsupervised learning based Convolutional neural network (CNN) for fusing the high and low frequency components of MRI-PET grayscale image pairs publicly available at ADNI by exploiting Structural Similarity Index (SSIM) as the loss function during training. We then apply color coding for the visualization of the fused image by quantifying the contribution of each input image in terms of the partial derivatives of the fused image. We find that our fusion and visualization approach results in better visual perception of the fused image, while also comparing favorably to previous methods when applying various quantitative assessment metrics.

Keywords: Medical image fusion; MRI-PET; Convolutional neural networks (CNN); Structural similarity index (SSIM)

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Permalink: https://www.hzdr.de/publications/Publ-32297
Publ.-Id: 32297


FuseVis: Interpreting Neural Networks for Image Fusion Using Per-Pixel Saliency Visualization

Kumar, Nishant; Gumhold, Stefan

Image fusion helps in merging two or more images to construct a more informative single fused image. Recently, unsupervised learning-based convolutional neural networks (CNN) have been used for different types of image-fusion tasks such as medical image fusion, infrared-visible image fusion for autonomous driving as well as multi-focus and multi-exposure image fusion for satellite imagery. However, it is challenging to analyze the reliability of these CNNs for the image-fusion tasks since no groundtruth is available. This led to the use of a wide variety of model architectures and optimization functions yielding quite different fusion results. Additionally, due to the highly opaque nature of such neural networks, it is difficult to explain the internal mechanics behind its fusion results. To overcome these challenges, we present a novel real-time visualization tool, named FuseVis, with which the end-user can compute per-pixel saliency maps that examine the influence of the input image pixels on each pixel of the fused image. We trained several image fusion-based CNNs on medical image pairs and then using our FuseVis tool we performed case studies on a specific clinical application by interpreting the saliency maps from each of the fusion methods. We specifically visualized the relative influence of each input image on the predictions of the fused image and showed that some of the evaluated image-fusion methods are better suited for the specific clinical application. To the best of our knowledge, currently, there is no approach for visual analysis of neural networks for image fusion. Therefore, this work opens a new research direction to improve the interpretability of deep fusion networks. The FuseVis tool can also be adapted in other deep neural network-based image processing applications to make them interpretable

Keywords: image fusion; convolutional neural networks (CNN); saliency visualization; jacobians; graphical use interface (GUI)

Permalink: https://www.hzdr.de/publications/Publ-32296
Publ.-Id: 32296


Deep white matter analysis (DeepWMA): Fast and consistent tractography segmentation

Zhang, F.; Karayumak, S. C.; Hoffmann, N.; Rathi, Y.; Golby, A. J.; O’Donnell, L. J.

White matter tract segmentation, i.e. identifying tractography fibers (streamline trajectories) belonging to anatomically meaningful fiber tracts, is an essential step to enable tract quantification and visualization. In this study, we present a deep learning tractography segmentation method (DeepWMA) that allows fast and consistent identification of 54 major deep white matter fiber tracts from the whole brain. We create a large-scale training tractography dataset of 1 million labeled fiber samples, and we propose a novel 2D multi-channel feature descriptor (FiberMap) that encodes spatial coordinates of points along each fiber. We learn a convolutional neural network (CNN) fiber classification model based on FiberMap and obtain a high fiber classification accuracy of 90.99% on the training tractography data with ground truth fiber labels. Then, the method is evaluated on a test dataset of 597 diffusion MRI scans from six independently acquired populations across genders, the lifespan (1 day - 82 years), and different health conditions (healthy control, neuropsychiatric disorders, and brain tumor patients). We perform comparisons with two state-of-the-art tract segmentation methods. Experimental results show that our method obtains a highly consistent tract segmentation result, where on average over 99% of the fiber tracts are successfully identified across all subjects under study, most importantly, including neonates and patients with space-occupying brain tumors. We also demonstrate good generalization of the method to tractography data from multiple different fiber tracking methods. The proposed method leverages deep learning techniques and provides a fast and efficient tool for brain white matter segmentation in large diffusion MRI tractography datasets.

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Permalink: https://www.hzdr.de/publications/Publ-32295
Publ.-Id: 32295


Visualisation of Medical Image Fusion and Translation for Accurate Diagnosis of High Grade Gliomas

Kumar, N.; Hoffmann, N.; Kirsch, M.; Gumhold, S.

The medical image fusion combines two or more modalities into a single view while medical image translation synthesizes new images and assists in data augmentation. Together, these methods help in faster diagnosis of high grade malignant gliomas. However, they might be untrustworthy due to which neurosurgeons demand a robust visualisation tool to verify the reliability of the fusion and translation results before they make pre-operative surgical decisions. In this paper, we propose a novel approach to compute a confidence heat map between the source-target image pair by estimating the information transfer from the source to the target image using the joint probability distribution of the two images. We evaluate several fusion and translation methods using our visualisation procedure and showcase its robustness in enabling neurosurgeons to make finer clinical decisions.

Keywords: Visualisation; Medical Image Fusion; Medical Image Translation; Mutual information

Permalink: https://www.hzdr.de/publications/Publ-32294
Publ.-Id: 32294


Review and new concepts for neutron-capture measurements of astrophysical interest

Domingo-Pardo, C.; Babiano-Suarez, V.; Balibrea-Correa, J.; Caballero, L.; Ladarescu, I.; Lerendegui-Marco, J.; Tain, J. L.; Calviño, F.; Casanovas, A.; Segarra, A.; Tarifeño-Saldivia, A. E.; Guerrero, C.; Millán-Callado, M. A.; Quesada, J. M.; Rodríguez-González, M. T.; Aberle, O.; Alcayne, V.; Amaducci, S.; Andrzejewski, J.; Audouin, L.; Bacak, M.; Barbagallo, M.; Bennett, S.; Berthoumieux, E.; Bosnar, D.; Brown, A. S.; Busso, M.; Caamaño, M.; Calviani, M.; Cano-Ott, D.; Cerutti, F.; Chiaveri, E.; Colonna, N.; Cortés, G. P.; Cortés-Giraldo, M. A.; Cosentino, L.; Cristallo, S.; Damone, L. A.; Davies, P. J.; Diakaki, M.; Dietz, M.; Dressler, R.; Ducasse, Q.; Dupont, E.; Durán, I.; Eleme, Z.; Fernández-Domíngez, B.; Ferrari, A.; Ferro-Gonçalves, I.; Finocchiaro, P.; Furman, V.; Garg, R.; Gawlik, A.; Gilardoni, S.; Göbel, K.; González-Romero, E.; Gunsing, F.; Heyse, J.; Jenkins, D. G.; Jericha, E.; Jiri, U.; Junghans, A.; Kadi, Y.; Käppeler, F.; Kimura, A.; Knapová, I.; Kokkoris, M.; Kopatch, Y.; Krticka, M.; Kurtulgil, D.; Lederer-Woods, C.; Lonsdale, S.-J.; Macina, D.; Manna, A.; Martínez, T.; Masi, A.; Massimi, C.; Mastinu, P. F.; Mastromarco, M.; Maugeri, E.; Mazzone, A.; Mendoza, E.; Mengoni, A.; Michalopoulou, V.; Milazzo, P. M.; Mingrone, F.; Moreno-Soto, J.; Musumarra, A.; Negret, A.; Ogállar, F.; Oprea, A.; Patronis, N.; Pavlik, A.; Perkowski, J.; Petrone, C.; Piersanti, L.; Pirovano, E.; Porras, I.; Praena, J.; Ramos Doval, D.; Reifarth, R.; Rochman, D.; Rubbia, C.; Sabaté-Gilarte, M.; Saxena, A.; Schillebeeckx, P.; Schumann, D.; Sekhar, A.; Smith, A. G.; Sosnin, N.; Sprung, P.; Stamatopoulos, A.; Tagliente, G.; Tassan-Got, L.; Thomas, B.; Torres-Sánchez, P.; Tsinganis, A.; Urlass, S.; Valenta, S.; Vannini, G.; Variale, V.; Vaz, P.; Ventura, A.; Vescovi, D.; Vlachoudis, V.; Vlastou, R.; Wallner, A.; Woods, P. J.; Wright, T. J.; Žugec, P.; The, N. T. C.

The idea of slow-neutron capture nucleosynthesis formulated in 1957 triggered a tremendous experimental effort in different laboratories worldwide to measure the relevant nuclear physics input quantities, namely (n, γ) cross sections over the stellar temperature range (from few eV up to several hundred keV) for most of the isotopes involved from Fe up to Bi. A brief historical review focused on total energy detectors will be presented to illustrate how advances in instrumentation have led to the assessment of new aspects of s-process nucleosynthesis and to the progressive refinement of stellar models. A summary will be presented on current efforts to develop new detection concepts, such as the Total-Energy Detector with γ-ray imaging capability (i-TED). The latter is based on the simultaneous combination of Compton imaging with neutron time-of-flight (TOF) techniques, in order to achieve a superior level of sensitivity and selectivity in the measurement of stellar neutron capture rates.

Permalink: https://www.hzdr.de/publications/Publ-32293
Publ.-Id: 32293


Neutron capture measurement at the n TOF facility of the 204Tl and 205Tl s-process branching points

Casanovas, A.; Tarifeño-Saldivia, A. E.; Domingo-Pardo, C.; Calviño, F.; Maugeri, E.; Guerrero, C.; Lerendegui-Marco, J.; Dressler, R.; Heinitz, S.; Schumann, D.; Tain, J. L.; Quesada, J. M.; Aberle, O.; Alcayne, V.; Amaducci, S.; Andrzejewski, J.; Audouin, L.; Babiano-Suarez, V.; Bacak, M.; Balibrea, J.; Barbagallo, M.; Bennett, S.; Berthoumieux, E.; Bosnar, D.; Brown, A. S.; Busso, M.; Caamaño, M.; Caballero, L.; Calviani, M.; Cano-Ott, D.; Cerutti, F.; Chiaveri, E.; Colonna, N.; Cortés, G. P.; Cortés-Giraldo, M. A.; Cosentino, L.; Cristallo, S.; Damone, L. A.; Davies, P. J.; Diakaki, M.; Dietz, M.; Ducasse, Q.; Dupont, E.; Durán, I.; Eleme, Z.; Fernández-Domíngez, B.; Ferrari, A.; Ferro-Gonçalves, I.; Finocchiaro, P.; Furman, V.; Garg, R.; Gawlik, A.; Gilardoni, S.; Göbel, K.; González-Romero, E.; Gunsing, F.; Heyse, J.; Jenkins, D. G.; Jericha, E.; Jiri, U.; Junghans, A.; Kadi, Y.; Käppeler, F.; Kimura, A.; Knapová, I.; Kokkoris, M.; Kopatch, Y.; Krticka, M.; Kurtulgil, D.; Ladarescu, I.; Lederer-Woods, C.; J. Lonsdale, S.; Macina, D.; Manna, A.; Martínez, T.; Masi, A.; Massimi, C.; Mastinu, P. F.; Mastromarco, M.; Mazzone, A.; Mendoza, E.; Mengoni, A.; Michalopoulou, V.; Milazzo, P. M.; Millán-Callado, M. A.; Mingrone, F.; Moreno-Soto, J.; Musumarra, A.; Negret, A.; Ogállar, F.; Oprea, A.; Patronis, N.; Pavlik, A.; Perkowski, J.; Petrone, C.; Piersanti, L.; Pirovano, E.; Porras, I.; Praena, J.; Doval, D. R.; Reifarth, R.; Rochman, D.; Rubbia, C.; Sabaté-Gilarte, M.; Saxena, A.; Schillebeeckx, P.; Sekhar, A.; Smith, A. G.; Sosnin, N.; Sprung, P.; Stamatopoulos, A.; Tagliente, G.; Tassan-Got, L.; Thomas, B.; Torres-Sánchez, P.; Tsinganis, A.; Urlass, S.; Valenta, S.; Vannini, G.; Variale, V.; Vaz, P.; Ventura, A.; Vescovi, D.; Vlachoudis, V.; Vlastou, R.; Wallner, A.; Woods, P. J.; Wright, T. J.; Žugec, P.; Koester, U.

Neutron capture cross sections are one of the fundamental nuclear data in the study of the s (slow) process of nucleosynthesis. More interestingly, the competition between the capture and the decay rates in some unstable nuclei determines the local isotopic abundance pattern. Since decay rates are often sensible to temperature and electron density, the study of the nuclear properties of these nuclei can provide valuable constraints to the physical magnitudes of the nucleosynthesis stellar environment. Here we report on the capture cross section measurement of two thallium isotopes, 204Tl and 205Tl performed by the time-of-flight technique at the n TOF facility at CERN. At some particular stellar s-process environments, the decay of both nuclei is strongly enhanced, and determines decisively the abundance of two s-only isotopes of lead, 204Pb and 205Pb. The latter, as a long-lived radioactive nucleus, has potential use as a chronometer of the last s-process events that contributed to final solar isotopic abundances.

Permalink: https://www.hzdr.de/publications/Publ-32292
Publ.-Id: 32292


Neutron Capture Cross Section for 10Be

Volknandt, M.; Eberhardt, K.; Endres, A.; Erbacher, P.; Fix, M.; Göbel, K.; Heftrich, T.; Heinitz, S.; Hrivula, E.; Junghans, A.; Käppeler, F.; Kivel, N.; Langer, C.; Mengoni, A.; Reifarth, R.; Schmidt, S.; Schumann, D.; Thomas, B.; Veltum, D.; Weigand, M.; Wiehl, N.; Wolf, C.

The determination of the involved reaction cross sections is essential for the understanding of how the big bang nucleosynthesis and nuclear reactions in stars contribute to the observed abundances. One of those, which has not been measured so far, is the 10Be(n,γ) cross section.

A 10BeO sample, provided by PSI Villigen, was irradiated in a cyclic activation at the TRIGA reactor in Mainz. The characteristic γ-rays following the decay of 11Be were measured using LaBr3 scintillation detectors. The thermal neutron cross section and the resonance integral were experimentally determined for the first time.

Permalink: https://www.hzdr.de/publications/Publ-32291
Publ.-Id: 32291


80Se(n,γ) cross-section measurement at CERN n_TOF

Babiano-Suarez, V.; Aberle, O.; Alcayne, V.; Amaducci, S.; Andrzejewski, J.; Audouin, L.; Bacak, M.; Balibrea-Correa, J.; Barbagallo, M.; Bennett, S.; Berthoumieux, E.; Bosnar, D.; Brown, A. S.; Busso, M.; Caamaño, M.; Caballero, L.; Calviani, M.; Calviño, F.; Cano-Ott, D.; Casanovas, A.; Cerutti, F.; Chiaveri, E.; Colonna, N.; Cortés, G. P.; Cortés-Giraldo, M. A.; Cosentino, L.; Cristallo, S.; Damone, L. A.; Davies, P. J.; Diakaki, M.; Dietz, M.; Domingo-Pardo, C.; Dressler, R.; Ducasse, Q.; Dupont, E.; Durán, I.; Eleme, Z.; Fernández-Domíngez, B.; Ferrari, A.; Ferro-Gonçalves, I.; Finocchiaro, P.; Furman, V.; Garg, R.; Gawlik, A.; Gilardoni, S.; Göbel, K.; González-Romero, E.; Guerrero, C.; Gunsing, F.; Heinitz, S.; Heyse, J.; Jenkins, D. G.; Jericha, E.; Jiri, U.; Junghans, A.; Kadi, Y.; Käppeler, F.; Kimura, A.; Knapová, I.; Kokkoris, M.; Kopatch, Y.; Krticka, M.; Kurtulgil, D.; Ladarescu, I.; Lederer-Woods, C.; Lerendegui-Marco, J.; Lonsdale, S.-J.; Macina, D.; Manna, A.; Martínez, T.; Masi, A.; Massimi, C.; Mastinu, P. F.; Mastromarco, M.; Maugeri, E.; Mazzone, A.; Mendoza, E.; Mengoni, A.; Michalopoulou, V.; Milazzo, P. M.; Millán-Callado, M. A.; Mingrone, F.; Moreno-Soto, J.; Musumarra, A.; Negret, A.; Ogállar, F.; Oprea, A.; Patronis, N.; Pavlik, A.; Perkowski, J.; Petrone, C.; Piersanti, L.; Pirovano, E.; Porras, I.; Praena, J.; Quesada, J. M.; Ramos Doval, D.; Reifarth, R.; Rochman, D.; Rubbia, C.; Sabaté-Gilarte, M.; Saxena, A.; Schillebeeckx, P.; Schumann, D.; Sekhar, A.; Smith, A. G.; Sosnin, N.; Sprung, P.; Stamatopoulos, A.; Tagliente, G.; Tain, J. L.; Tarifeño-Saldivia, A. E.; Tassan-Got, L.; Thomas, B.; Torres-Sánchez, P.; Tsinganis, A.; Urlass, S.; Valenta, S.; Vannini, G.; Variale, V.; Vaz, P.; Ventura, A.; Vescovi, D.; Vlachoudis, V.; Vlastou, R.; Wallner, A.; Woods, P. J.; Wright, T. J.; Žugec, P.

Radiative neutron capture cross section measurements are of fundamental importance for the study of the slow neutron capture (s-) process of nucleosynthesis. This mechanism is responsible for the formation of most elements heavier than iron in the Universe. Particularly relevant are branching nuclei along the s-process path, which are sensitive to the physical conditions of the stellar environment. One such example is the branching at 79Se (3.27 × 105 y), which shows a thermally dependent β-decay rate. However, an astrophysically consistent interpretation requires also the knowledge of the closest neighbour isotopes involved. In particular, the 80Se(n,γ) cross section directly affects the stellar yield of the "cold" branch leading to the formation of the s-only 82Kr. Experimentally, there exists only one previous measurement on 80Se using the time of flight (TOF) technique. However, the latter suffers from some limitations that are described in this presentation. These drawbacks have been significantly improved in a recent measurement at CERN n TOF. This contribution presents a summary of the latter measurement and the status of the data analysis.

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Permalink: https://www.hzdr.de/publications/Publ-32290
Publ.-Id: 32290


Radiotherapy enhances uptake and efficacy of 90Y-cetuximab: A preclinical trial

Dietrich, A.; Andreeff, M.; Koi, L.; Bergmann, R.; Schubert, M.; Schreiner, L.; Löck, S.; Sihver, W.; Freudenberg, R.; Hering, S.; Pietzsch, H.-J.; Steinbach, J.; Kotzerke, J.; Baumann, M.; Krause, M.

Background and purpose

Systemic molecular radiotherapy utilizes internal irradiation by radionuclide-labeled tumor-targeting agents with the potential to destroy (micro-)metastases. However, doses that are applicable in solid tumors do not reach the levels nessecary for tumor control. Thus, the combination of molecular and external radiotherapy is a promising treatment strategy, as enhanced tumor doses can be delivered with and without minor overlapping toxicities. Here, we combined a 90Y-labeled anti-EGFR antibody (Cetuximab) with clinically relevant fractionated radiotherapy in a preclinical trial using head and neck squamous cell carcinoma xenograft tumors.
Materials and methods

To model 90Y-Cetuximab uptake for treatment schedule optimization, FaDu-bearing mice were injected with near-infrared-labeled-Cetuximab at different time points during radiotherapy with differing doses. Cetuximab uptake was longitudinally followed by in vivo-optical imaging. Tumor control probability experiments with fractionated radiotherapy (30 fx, 6 weeks, 8 dose groups/ arm) in combination with 90Y-Cetuximab were performed to test the curative potential.

Results

Imaging of near-infrared-labeled-Cetuximab uptake revealed that low to moderate external beam doses can enhance antibody uptake. Using the optimized schedule, combination of molecular and external radiotherapy using 90Y-Cetuximab at a dose that did not result in permanent tumor inactivation in previous experiments, led to substantially increased tumor control compared to radiotherapy alone.
Conclusion

Our results indicate that combination of radiolabeled therapeutics with clinically relevant fractionated radiotherapy has a remarkable potential to improve curative treatment outcome. Application of some radiation dose prior to injection may improve drug uptake and enable patient stratification and treatment personalization via a corresponding PET-tracer during therapy.

Keywords: Molecular radiotherapy Combination therapy Cetuximab Preclinical imaging Radiation therapy Radioimmu

Permalink: https://www.hzdr.de/publications/Publ-32289
Publ.-Id: 32289


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