Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

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41397 Publications

Data publication: Particle yields for Mu2e-II target designs

Müller, S.; Mackenzie, M.; Pronskikh, V. S.

Simulated negative muon and pion yields from Mu2e-II target designs.
The work is related to Fermilab LDRD "Pion-production target conceptual studies for Mu2e-II" (FNAL-LDRD-2020-020)

Keywords: Mu2e-II; FLUKA; MARS15; GEANT4; Monte Carlo; Radiation Transport

Related publications

Permalink: https://www.hzdr.de/publications/Publ-35926
Publ.-Id: 35926


Beam driven wakefield characteristics probed by femtosecond-scale shadowgraphy

Schöbel, S.; Pausch, R.; Chang, Y.-Y.; Corde, S.; Couperus Cabadağ, J. P.; Debus, A.; Ding, H.; Döpp, A.; Förster, M.; Gilljohann, M.; Haberstroh, F.; Heinemann, T.; Hidding, B.; Karsch, S.; Köhler, A.; Kononenko, O.; Nutter, A.; Steiniger, K.; Ufer, P.; Martinez De La Ossa, A.; Schramm, U.; Irman, A.

High peak current electron beams from laser wakefield accelerators (LWFA) are capable to drive a particle driven wakefield (PWFA) in a subsequent stage. The intrinsic short duration of these driver beams opens the possibility for PWFA studies in a higher density regime of the order of 1018·cm-3. Since optical probing provides a reasonable contrast at this density range, direct insight into the particle-driven wakefields is possible. Here we present the results of femtosecond optical probing of such beam driven wakefields, showing pronounced differences in the morphology of beam driven plasma waves when surrounded by either neutral gas or a broad pre-generated plasma channel. Moreover, the shape and size of the first cavity of the wakefields correlates with the driver beam charge. The experimental results are supported by 3D particle-in-cell simulations performed with PIConGPU. This method can be extended to a detailed study of driver charge depletion by probing the evolution of the wakefield as it propagates through the plasma. This is an important step for further understanding and optimization of high energy efficiency PWFAs.

  • Invited lecture (Conferences)
    EuroNNAc Special Topics Workshop, 18.-24.09.2022, La Biodola, Italia
  • Poster
    EuroNNAc Special Topics Workshop, 18.09.-24.12.2022, La Biodola, Italia
  • Poster
    767. WE-Heraeus-Seminar: Science and Applications of Plasma‐Based Accelerators, 15.-18.05.2022, Bad Honeff, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35925
Publ.-Id: 35925


Excitation of beam driven plasma waves in a hybrid LPWFA

Schöbel, S.; Pausch, R.; Carstens, F.-O.; Chang, Y.-Y.; Corde, S.; Couperus Cabadağ, J. P.; Debus, A.; Ding, H.; Döpp, A.; Heinemann, T.; Hidding, B.; Gilljohann, M.; Karsch, S.; Köhler, A.; Kononenko, O.; Nutter, A.; Ufer, P.; Martinez De La Ossa, A.; Schramm, U.; Irman, A.

High peak current electron beams from laser wakefield accelerators (LWFA) are capable to drive a particle driven wakefield (PWFA) in a subsequent stage. The intrinsic short duration of these driver beams opens the possibility for PWFA studies in a higher density regime of the order of 1018·cm-3. Since optical probing provides a reasonable contrast at this density range, direct insight into the particle-driven wakefields is possible. Here we present the results of femtosecond optical probing of such beam driven wakefields, showing pronounced differences in the morphology of beam driven plasma waves when surrounded by either neutral gas or a broad pre-generated plasma channel. Moreover, the shape and size of the first cavity of the wakefields correlates with the driver beam charge. The experimental results are supported by 3D particle-in-cell simulations performed with PIConGPU. This method can be extended to a detailed study of driver charge depletion by probing the evolution of the wakefield as it propagates through the plasma. This is an important step for further understanding and optimization of high energy efficiency PWFAs.

  • Lecture (Conference) (Online presentation)
    DPG-Frühjahrstagung, 28.03.-01.04.2022, Mainz, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35924
Publ.-Id: 35924


Increased relative biological effectiveness and periventricular radiosensitivity in proton therapy of glioma patients

Eulitz, J.; Troost, E. G. C.; Klünder, L.; Raschke, F.; Hahn, C.; Schulz, E.; Seidlitz, A.; Thiem, J.; Karpowitz, C.; Hahlbohm, P.; Grey, A.; Engellandt, K.; Löck, S.; Krause, M.; Lühr, A.

Purpose

Currently, there is an intense debate on variations in intra-cerebral radiosensitivity and relative biological effectiveness (RBE) in proton therapy of primary brain tumours. Here, both effects were retrospectively investigated using late radiation-induced brain injuries (RIBI) observed in follow-up after proton therapy of patients with diagnosed glioma.
Methods

In total, 42 WHO grade 2–3 glioma patients out of a consecutive patient cohort having received (adjuvant) proton radio(chemo)therapy between 2014 and 2017 were eligible for analysis. RIBI lesions (symptomatic or clinically asymptomatic) were diagnosed and delineated on contrast-enhanced T1-weighted magnetic resonance imaging scans obtained in the first two years of follow-up. Correlation of RIBI location and occurrence with dose (D), proton dose-averaged linear energy transfer (LET) and variable RBE dose parameters were tested in voxel- and in patient-wise logistic regression analyses. Additionally, anatomical and clinical parameters were considered. Model performance was estimated through cross-validated area-under-the-curve (AUC) values.
Results

In total, 64 RIBI lesions were diagnosed in 21 patients. The median time between start of proton radio(chemo)therapy and RIBI appearance was 10.2 months. Median distances of the RIBI volume centres to the cerebral ventricles and to the clinical target volume border were 2.1 mm and 1.3 mm, respectively. In voxel-wise regression, the multivariable model with D, D × LET and periventricular region (PVR) revealed the highest AUC of 0.90 (95 % confidence interval: 0.89–0.91) while the corresponding model without D × LET revealed a value of 0.84 (0.83–0.86). In patient-level analysis, the equivalent uniform dose (EUD11, a = 11) in the PVR using a variable RBE was the most prominent predictor for RIBI with an AUC of 0.63 (0.32–0.90).
Conclusions

In this glioma cohort, an increased radiosensitivity within the PVR was observed as well as a spatial correlation of RIBI with an increased RBE. Both need to be considered when delivering radio(chemo)therapy using proton beams.

Keywords: Proton therapy; Glioma brain tumours; Radiation-induced brain injury; Periventricular region; RBE; LET

Permalink: https://www.hzdr.de/publications/Publ-35923
Publ.-Id: 35923


Spin–orbital liquid state and liquid–gas metamagnetic transition on a pyrochlore lattice

Tang, N.; Kotte, R.; Kimura, K.; Bhattacharjee, S.; Sakai, A.; Fu, M.; Takeda, H.; Man, H.; Sugawara, K.; Matsumoto, Y.; Shimura, Y.; Wen, J.; Broholm, C.; Sawa, H.; Takigawa, M.; Sakakibara, T.; Zherlitsyn, S.; Wosnitza, J.; Moessner, R.; Nakatsuji, S.

Crystal structures with degenerate electronic orbitals are unstable towards lattice distortions that lift the degeneracy. Although these Jahn–Teller distortions have profound effects on magnetism, they are typically unaffected by the onset of magnetic ordering because of a separation in energy scales. Here we show the contrary case in Pr2Zr2O7, where orbital degeneracy remains down to the millikelvin range due to an interplay between spins and orbitals. Pr2Zr2O7 is a multipolar spin ice with strongly localized 4f electrons in an even-number configuration, giving rise to a non-Kramers doublet that carries transverse quadrupolar and longitudinal dipolar moments. Our study of ultrapure single crystals of Pr2Zr2O7 finds comprehensive evidence for enhanced spin–orbital quantum dynamics of the non-Kramers doublet. This dynamical Jahn–Teller effect is encapsulated by the liquid–gas metamagnetic transition that is characteristic of spin ice being accompanied by strong lattice softening. This behaviour suggests that a spin–orbital liquid state forms on the pyrochlore lattice at low
temperatures and low magnetic fields.

Permalink: https://www.hzdr.de/publications/Publ-35922
Publ.-Id: 35922


Diffusion in Liquid Mixtures

Vailati, A.; Bataller, H.; Bou-Ali, M.; Carpineti, M.; Cerbino, R.; Croccolo, F.; Egelhaaf, S.; Giavazzi, F.; Giraudet, C.; Guevara-Carrion, G.; Horváth, D.; Köhler, W.; Mialdun, A.; Porter, J.; Schwarzenberger, K.; Shevtsova, V.; de Wit, A.

The understanding of transport and mixing in fluids in the presence and in the absence of external fields represents a challenging topic of strategic relevance for space exploration. Indeed, mixing and transport of components in a fluid are especially important during long term space missions where fuels, food, and other materials, needed for the sustainability of long space travels, must be processed under microgravity conditions. So far, the processes of transport and mixing have been investigated mainly at the macroscopic and microscopic scale. Their investigation at the mesoscopic scale is becoming increasingly important for the understanding of mass transfer in confined systems, such as porous media, biological systems, and microfluidic systems. Microgravity conditions will provide the opportunity to analyse the effect of external fields on optimizing mixing and transport in the absence of the convective flows induced by buoyancy on Earth. This would be of great practical applicative relevance to handle complex fluids under microgravity conditions for the processing of materials in space.

Permalink: https://www.hzdr.de/publications/Publ-35921
Publ.-Id: 35921


Real-time and online adaptive particle therapy in 10 years: a Delphi consensus analysis

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

Real-time and online adaptive particle therapy in 10 years: a Delphi consensus analysis

P. Trnkova1, Y. Zhang2, T. Toshito3, B. Heijmen4, C. Richter5, M. Aznar6, F. Albertini2, A. Bolsi2, J. Daartz7, A. Knopf2,8, J. Bertholet9

1Department of Radiation Oncology, Medical University of Vienna, Vienna, Austria
2Center for Proton Therapy, Paul Scherrer Institute; Villigen, Switzerland
3Nagoya Proton Therapy Center, Nagoya City University West Medical Center, Nagoya, Japan
4Department of Radiotherapy, Erasmus University Medical Center (Erasmus MC), Rotterdam, the Netherlands
5 OncoRay – National Center for Radiation Research in Oncology, Faculty of Medicine and University Hospital Carl Gustav Carus, Technische Universität Dresden, Helmholtz-Zentrum Dresden – Rossendorf, Dresden, Germany
6 Division of Cancer Sciences, Faculty of Biology, Medicine and Health, University of Manchester, Manchester, United Kingdom
7Department of Radiation Oncology, Massachusetts General Hospital & Harvard Medical School, Boston MA 02114, United States of America
8 Institute for Medical Engineering and Medical Informatics, School of Life Sciences, University for Applied Sciences and Arts Northwestern Switzerland.
9 Division of Medical Radiation Physics and Department of Radiation Oncology, Inselspital, Bern University Hospital, Bern, Switzerland

Purpose/objectives: To collect experts’ opinion on the future of Online Adaptive Particle Therapy (OAPT) and Real Time Motion Management (RRMM) for a vision with a ten-year horizon.
Material/Methods: Following the POP-ART PT survey on current status [1], the present 3-round Delphi consensus study addresses the future of OAPT and RRMM with a panel of 11 experts using questionnaires. Second and third rounds were adapted based on the answers from the previous round to generate controlled opinion feedback (Figure 1). Full consensus (FC) or partial consensus (PC) were reached when all experts agreed or only one expert had a different opinion, respectively.
Results: OAPT will be the method of choice in ten years (PC), mainly in case of variable organ filling and performed with a single in-room imaging modality (FC). There was no consensus on whether offline adaptation will still be performed once OAPT is used clinically. All steps of OAPT require automation to maintain patient throughput (FC). Artificial Intelligence is needed for safe automation, with its central role seen in auto-segmentation (FC). Standardising reporting of endpoints in clinical trials (PC) and cumulative dose reporting (PC) is necessary. It is not currently clear what the best and fastest patient QA method for OAPT will be, and further investigations are required to answer this question (FC). As efficient workflows and tools are medical products, the clinical implementation requires cooperation between industry, research and clinic (FC) with automated and fast systems, reliable deformable registration for dose accumulation, and higher quality in-room imaging identified as the top three priorities (PC). The future importance of MRI-guided PT did not reach consensus.
RRMM is needed for near-real-time OAPT and to treat moving targets (FC) as it mitigates dose deteriorations for both, target and OARs (FC). It should combine multiple approaches, including breath-hold, rescanning, gating, or tracking (FC) based on individual patient selection criteria (FC) and pre-treatment motion characteristics (FC). Optimisation of rescanning parameters, motion model uncertainties and pre-treatment 4D evaluation were considered clinically important (FC). The need to report fractional 4D dose distribution in clinical trials did not reach consensus. 4D dose calculation and its uncertainty evaluation were identified as top requirements (FC). 4D log-file dose reconstruction, (surface) image-based gating/tracking, efficient image guidance and on-board MR guidance were considered of interest but without reaching consensus.
Conclusion: A DELPHI consensus analysis was performed to explore needed developments for OAPT and RRMM. Join efforts between industry research and clinics are needed to translate innovations into efficient and clinically feasible workflows for broad-scale implementation. Consistent reporting of well-defined endpoints should be included in clinical trials to evaluate the clinical impact of both methods.
[1] Zhang Y, Trnkova P et al, ESTRO 2021
Key words: Real time motion management, online adaptive particle therapy, consensus opinion

  • Lecture (Conference)
    ESTRO 2023, 12.-16.05.2023, Vienna, Austria
  • Abstract in refereed journal
    Radiotherapy and Oncology 182(2023)S1, S1623-S1624
    DOI: 10.1016/S0167-8140(23)66795-7

Permalink: https://www.hzdr.de/publications/Publ-35920
Publ.-Id: 35920


Laser-magnetization of Fe60Al40 investigated by pump-probe reflectometry

Pflug, T.; Pablo-Navarro, J.; Olbrich, M.; Horn, A.; Bali, R.

Ultrashort pulsed laser irradiation enables the generation of ferromagnetism in initially non-ferromagnetic materials, such as B2-ordered Fe60Al40. The paramagnetic B2 phase, defined by atomic planes of pure Fe, separated by Al-rich planes is randomized due to irradiation leading to the formation of the disordered A2 Fe60Al40 being ferromagnetic. This phase transition has been reported to rely on melting and subsequent resolidification, estimated to occur within 5 ns. However, the physical dynamics during the B2-A2 transition have yet to be investigated. Here, we demonstrate the temporal evolution of the
transient reflectance of Fe60Al40 during the B2-A2 transition measured by pump-probe reflectometry. The reflectance increases abruptly 5 ps after excitation with pulsed laser radiation (800 nm, 40 fs, 0.2 J/cm2) which can be attributed to the disordering process. Ex situ observations (Kerr microscopy, HR-TEM, electron holography) confirm that the laser-irradiated areas possess a high magnetization and the A2 structure. Furthermore, materials whose phase transition does not necessarily rely on resolidification may lead to a further reduction in the time needed for generating ferromagnetism by laser irradiation.

  • Lecture (Conference)
    DPG-Frühjahrstagung der Sektion Materie und Kosmos (SMuK), 20.-24.03.2023, Dresden, Germany

Permalink: https://www.hzdr.de/publications/Publ-35919
Publ.-Id: 35919


Super-SIMS - from the idea to first measurements

Ziegenrücker, R.; Rugel, G.; Koll, D.; Lachner, J.; Renno, A.; Vivo Vilches, C.; Wallner, A.; Wiedenbeck, M.

The Dresden Super-SIMS is a combination of the DREAMS facility and a CAMECA IMS7f-auto as the ion source, and combines the advantages of both worlds: on one hand the suppression of molecular isobaric background with a 6MV tandem accelerator and on the other the special and depth resolved information about the origin of the measured signals in the sample. This is possible without the samples undergoing any chemical treatment, and a polished surface (< a few nm) is sufficient for the measurement. While former attempts were intended to analyse semiconductor samples, the primary aim of Super-SIMS is the measurement of geological samples.
Nevertheless, first experiments were done with silicon to characterise the system and compare it with former attempts. Several samples
with known content of phosphorus, including the blank, from the former URI-Project (Ultra clean injector) at the Technical University of
Munich were measured. The sample with highest P content was used as internal reference material and the measurements showed a good agreement between measured concentrations by Super-SIMS and URI.

Keywords: SIMS; Super-SIMS; TEAMS; AMS; Phosphorous; molecular interference; accalerator

Related publications

  • Poster
    DPG-Frühjahrstagung der Sektion Atome, Moleküle, Quantenoptik und Photonik (SAMOP), 05.-10.03.2023, Hannover, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35918
Publ.-Id: 35918


Curvilinear Micromagnetism, From Fundamentals to Applications: Tubular Geometries

Landeros, P.; Otálora, J. A.; Streubel, R.; Kakay, A.

Following the recent developments in materials science and sample fabrication magnetic nanowires and nanotubes became an intensively studied research field in magnetism. However, it should be mentioned that the driving force behind can be attributed to the theoretical, both analytical and numerical predictions of novel magnetic textures and interesting features, such as chiral domain wall motion, the Spin-Cherenkov effect or the curvature-induced magnetochiral effects in general. In this chapter, the static properties of tubular nanomagnets will be reviewed, including magnetic configurations, domain walls, their types, and energetics as well as possible reversal mechanisms. The dynamical properties section is divided into two parts. The first part will guide you through the domain wall motion related to magnetochiral effects. The second part will discuss the general aspects of spin-wave propagation. Aspects, being static or dynamic, related to magnetochiral effects or curvature and topology will be addressed mostly. For those interested in a summary of experimental methods to fabricate tubular samples, an overview of all possible techniques one can use to characterize or measure magnetic tubes, or in a guide through all the analytical and numerical formalism developed to investigate the static and dynamic properties of magnetic nanotubes, we kindly ask to read these recently published excellent books by M. Vázquez [1, 2].

Keywords: curvilinear magnetism; nanotubes; domain walls; spin waves

  • Book chapter
    Denys Makarov and Denis Sheka: Curvilinear Micromagnetism, From Fundamentals to Applications, Dresden: Springer Nature, 2022, 978-3-031-09085-1
    DOI: 10.1007/978-3-031-09086-8

Permalink: https://www.hzdr.de/publications/Publ-35917
Publ.-Id: 35917


Detectability of anatomical changes with prompt-gamma imaging: First systematic evaluation of clinical application during prostate-cancer proton therapy

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

Purpose: The development of online-adaptive proton therapy (PT) is an essential requirement to overcome limitations encountered by day-to-day variations of the patient anatomy. Range verification could play an essential role in an online feedback loop for the detection of treatment deviations such as anatomical changes. Here, we present results of the first systematic patient study regarding the detectability of anatomical changes by a prompt-gamma imaging (PGI) slit-camera system.

Materials & Methods:  For 15 prostate-cancer patients, PGI measurements were performed during 105 fractions (201 fields) with in-room control CTs. Field-wise doses on control CTs were manually classified whether showing relevant or non-relevant
changes. Spot-wise ground-truth range shift information was retrieved by integrated depth-dose (IDD) analyses serving for a field-wise ground-truth classification. Spot-wise PGI-based range shifts were initially compared to corresponding IDD shifts and then combined in a PGI-model to match the field-wise IDD-based classification. This model was optimized and tested for a sub-cohort of 10 and 5 patients, respectively.

Results:  The correlation between PGI and IDD range shifts was high, ρ_pearson = 0.67 (p<0.01). Field-wise binary PGI-classification resulted in an area under the curve (AUC) of 0.72 and 0.80 for training and test cohort, respectively. The model detected relevant anatomical changes in the independent test cohort with a sensitivity and specificity of 74% and 79%, respectively.

Conclusion:  For the first time, evidence of the detection capability of anatomical changes in prostate-cancer PT from clinically acquired PGI data is shown. This emphasizes the benefit of PGI-based range verification and demonstrates its potential for online-adaptive PT.

Keywords: proton therapy; range verification; treatment verification; prompt-gamma imaging; prostate cancer; automated classification; inter-fractional changes

Permalink: https://www.hzdr.de/publications/Publ-35916
Publ.-Id: 35916


Geometry-driven effects in curvilinear spin chains with antiferromagnetic exchange

Pylypovskyi, O.

Curvilinear magnetism is a research field studying curved nanowires and thin films with anisotropic and chiral magnetic responses are tailored by the geometry. The contemporary theories reach the level of maturity for ferromagnets [1,2]. At the same time, very little is done for antiferromagnets (AFMs), which are promising for low-power consuming and high-speed spintronic devices [2].

The simplest systems uncovering the specific features of AFM exchange in curvilinear geometries are spin chains, which can be arranged along plane and space curves. If the dipolar interaction is the dominating source of anisotropy, it renders the chain as the hard-axis AFM with the anisotropy axis along the tangential direction. There are two families of effects of geometry stemming from exchange. The first ones come from the spatial gradients of the Néel vector. A direction of local twists and bends of the chain manifests itself as the geometry-driven DMI and contributes to the tensor of total anisotropy [3]. As a consequence, the curvilinear AFM spin chain along space curve with exchange and dipolar interaction behaves as the chiral helimagnet, with the helimagnetic transition determined by the curvature and torsion of the curve. Such a chain arranged along the plane curve has the one ground state with the equilibrium Néel ordering perpendicular to the curve plane. In both cases, the easy axis of anisotropy arises from the exchange [3]. Localized bends of the curve also lead to the pinning of domain walls [4]. In addition to the chiral and anisotropic effects, the locally broken spatial symmetry of the AFM chain leads to the geometry-driven weak ferromagnetism. The strength of the emergent magnetization scales linearly with the curvature and torsion [5].

A unit cell of AFM contains a few spins. For the case of the single-ion anisotropy, its direction is varyring within the unit cell. This leads to the specific contributions to the magnetic responses stemming from anisotropy, such as an anisotropic term which mixes the tangential and normal components of the Néel and ferromagnetic order parameters as the DMI of longitudinal symmetry [5]. This can be of importance for non-collinear textures in one-dimensional AFMs, where the finite magnetization appears at inhomogeneity of the Néel vector.

[1] P. Fischer et al, APL Mater., 8, 010701 (2020); R. Streubel et al. Journal of Applied
Physics, 129, 210902 (2021)
[2] D. Makarov et al, Adv. Mater., 34, 2101758 (2022)
[3] O. Pylypovskyi, D. Kononenko et al, Nano Lett., 20, 8157–8162 (2020)
[4] K. Yershov, Phys. Rev. B, 105, 064407 (2022)
[5] O. Pylypovskyi et al, App. Phys. Lett., 118, 182405 (2021)

Keywords: antiferromagnetism; spin chains; curvilinear magnetism

  • Lecture (Conference)
    AIM 2023 Advances in Magnetics, 15.-18.01.2023, Moena, Italy

Permalink: https://www.hzdr.de/publications/Publ-35915
Publ.-Id: 35915


UAV magnetics for underwater targets in Rogaland anorthosite province, Norway

Madriz Diaz, Y. C.; Lee, M.; Lorenz, S.; McEnroe, S.; Gloaguen, R.

Drone-based aeromagnetic surveys are a cost- and time-effective tool for high resolution mapping of unexposed geological structures. This technology is particularly advantageous for areas where it is difficult or impossible to conduct ground-based surveys such as beneath water bodies. Uncrewed aerial vehicles (UAVs) are robust and versatile platforms adapted to ensure precise and more controlled surveying at different scales in operational conditions. During the last years we have been developing and testing a series of workflows to efficiently acquire and process aeromagnetic data. Using an inhouse developed python toolbox we automate the data quality assessment on-site and implement a data-driven decision making algorithm to optimise the survey operation. With low altitude flights (<12m) and tight line spacings we ensure the acquisition of high-quality, detailed maps facilitating the geophysical interpretation of small-scale geological features.

To demonstrate the potential of our approach we present a demanding study area on a lake in Rogaland, Norway with low GPS coverage (valley), high magnetic gradients affecting the navigation system of the drone and non-ideal weather conditions to showcase the advantages of UAV magnetic surveys.

Keywords: Uncrewed aircraft systems; Unmanned aerial systems; Magnetic surveys; Fluxgate magnetometer; Airborne surveying

  • Invited lecture (Conferences)
    South African Geophysical Association’s 17th Biennial Conference & Exhibition, 28.11.-01.12.2022, Sun City, South Africa

Permalink: https://www.hzdr.de/publications/Publ-35914
Publ.-Id: 35914


40 years after Aitchison's article "The statistical analysis of compositional data". Where we are and where we are heading

Coenders, G.; Egozcue, J. J.; Facevicova, K.; Navarro-Lopez, C.; Palarea-Albadalejo, J.; Pawlowsky-Glahn, V.; Tolosana Delgado, R.

The year 2022 marked 40 years since Aitchison published the article "The statistical analysis of compositional data". It is considered to be the foundation of contemporary compositional data analysis. It is time to review what has been accomplished in the field and what needs to be addressed. Astonishingly enough, many aspects seen as challenging in 1982 continue to lead to fruitful scholarly work. We commence with a bibliometric study, and continue with some hot topics such as multi-way compositions, compositional regression models, dealing with zero values, non-logratio transformations, new application fields, and a number of current loose ends. Finally, a tentative future research agenda is outlined.

Keywords: Compositional Data (CoDa); logratios; Aitchison geometry; multi-way compositions; zero replacement; compositional regression

Permalink: https://www.hzdr.de/publications/Publ-35913
Publ.-Id: 35913


Using Frontier for CAAR Plasma-In-Cell (PIC) on GPU application

Steiniger, K.; Debus, A.; Chandrasekaran, S.

Presentation of PIConGPU at DOE Booth at Supercomputing 2022

Keywords: PIConGPU; particle-in-cell; laser plasma accelerators

  • Poster
    The International Conference for High Performance Computing, Networking, Storage, and Analysis, 13.-18.11.2022, Dallas, Texas, United States of America

Permalink: https://www.hzdr.de/publications/Publ-35912
Publ.-Id: 35912


Development of a new quantum trajectory molecular dynamics framework

Svensson, P.; Campbell, T.; Graziani, F.; Moldabekov, Z.; Lyu, N.; Richardson, S.; Vinko, S. M.; Gregori, G.

An extension to the wave packet description of quantum plasmas is presented, where the wave packet can be elongated in arbitrary directions. A generalised Ewald summation is constructed for the wave packet models accounting for long-range Coulomb interactions and fermionic effects are approximated by purpose-built Pauli potentials, self-consistent with the wave packets used. We demonstrate its numerical implementation with good parallel support and close to linear scaling in particle number, used for comparisons with the more common wave packet employing isotropic states. Ground state and thermal properties are compared between the models with differences occurring primarily in the electronic subsystem. Especially, the electrical conductivity of dense hydrogen is investigated where a 15% increase in DC conductivity can be seen in our wave packet model compared to other models.

Keywords: wave packet molecular dynamics; warm dense matter; Pauli potential

Permalink: https://www.hzdr.de/publications/Publ-35911
Publ.-Id: 35911


Optimizing laser plasma acceleration performance for proton beams beyond the 100 MeV frontier

Ziegler, T.; Assenbaum, S.; Bernert, C.; Brack, F.-E.; Cowan, T.; Dover, N. P.; Garten, M.; Gaus, L.; Göthel, I.; Kiriyama, H.; Kluge, T.; Kon, A.; Kraft, S.; Kroll, F.; Metzkes-Ng, J.; Nishuichi, M.; Reimold, M.; Rehwald, M.; Schlenvoigt, H.-P.; Umlandt, M. E. P.; Schramm, U.; Vescovi Pinochet, M. A.; Zeil, K.

Exploiting the strong electromagnetic fields that can be supported by a laser driven compact plasma accelerator enables generation of short, high-intensity pulses of high energy ions with special beam properties. The maturation of such laser driven ion accelerators from physics experiments to turn-key sources for applications will rely on breakthroughs in both, generated beam parameters (kinetic energy, flux), as well as increased scrutiny on reproducibility, robustness, and scalability to high repetition rate.
Recent developments at the high-power laser facility DRACO-PW enabled the production of polychromatic proton beams with unprecedented stability [1]. This facilitated the first in vivo radiobiological study using a laser-driven proton source [2]. For many related advanced applications, the ability to generate proton beams with energies beyond the 100 MeV frontier at a repetition rate and in a controllable way is essential and the subject of ongoing research.
Latest experimental studies concentrated on pre-expanded plastic foil target undergoing relativistically induced transparency using linearly polarized laser pulses with peak intensities beyond 1021 W/cm2. A complex suite of particle and optical diagnostics allowed characterization of spatial and spectral proton beam parameters and the stability of this regime for best acceleration performance exceeding 100 MeV cut-off energies. Combined hydrodynamic and 3D particle-in-cell simulations helped to identify the most promising target parameter range matched to the carefully measured prevailing laser contrast conditions.

  • Invited lecture (Conferences)
    Garchinger Maier-Leibnitz Kolloquium, 15.12.2022, Garching, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35910
Publ.-Id: 35910


Alternating Screening And Higher Harmonics In Complex Plasmas

Moldabekov, Z.

Modeling properties of strongly correlated many-particle systems are of both fundamental and practical importance. At the same time, generating and probing these properties is challenging. To this end, laboratory model systems play a central role in studying correlated many-particle phenomena. In this presentation, we focus on a specific laboratory model system – dusty plasmas – to model collective particle behavior under controlled conditions. Thereby, we push the frontier of dusty plasma physics by predicting the generation of high harmonics in dusty plasmas with alternating screening length [1]. We found a simple phenomenological expression for the dispersion relation of higher harmonics. Moreover, it is shown that the periodically alternating screening causes a self-conjugate state with negative refraction. As the application, we speculate that our findings can serve as a test bed for studying the fundamental physics of a self-conjugate state with negative refraction in strongly correlated systems on the kinetic level.

[1] Z. A. Moldabekov et al., Phys. Rev. Research 3, 043187 (2021)

Keywords: strongly correlated many-particle systems; plasma physics; generation of high harmonics

  • Invited lecture (Conferences) (Online presentation)
    6th Asia Pacific Conference on Plasma Physics, 09.-14.10.2022, virtual, virtual

Permalink: https://www.hzdr.de/publications/Publ-35909
Publ.-Id: 35909


Distortions in focusing laser pulses due to spatio-temporal couplings – An analytic description

Steiniger, K.; Dietrich, F.; Albach, D.; Bussmann, M.; Irman, A.; Löser, M.; Pausch, R.; Püschel, T.; Sauerbrey, R.; Schöbel, S.; Schramm, U.; Siebold, M.; Zeil, K.; Debus, A.

In ultra-short laser pulses, small changes in dispersion properties before the final focusing mirror can
lead to severe pulse distortions around the focus and therefore to very different pulse properties at the
point of laser-matter interaction yielding unexpected interaction results. The mapping between far and
near-field laser properties intricately depends on the spatial and angular dispersion properties as well as the
focal geometry. For a focusing Gaussian laser pulse subject to angular, spatial, and group delay dispersion,
we derive analytical expressions for its pulse-front tilt, duration, and width from a fully analytic expression
for its electric field in time-space domain. This expression is not only valid in and near the focus but along
the entire propagation distance from the focusing mirror to the focus. Together with expressions relating
angular, spatial, and group delay dispersion before focusing at an off-axis parabola to the respective values
in the pulse’s focus, these formulas are used to show in example setups that pulse-front tilts of lasers
with small initial dispersion can become several ten degrees large in the vicinity of the focus while being
small directly in the focus. The formulas derived here provide the analytical foundation for observations
previously made in numerical experiments. By numerically simulating Gaussian pulse propagation and
measuring properties of the pulse at distances several Rayleigh lengths off the focus we verified the analytic
expressions.

Keywords: pulse propagation; pulse-front tilt; laser dispersion; high-power laser; ultrafast optics

Related publications

Permalink: https://www.hzdr.de/publications/Publ-35908
Publ.-Id: 35908


Quantum linear and non-linear density response of electrons

Moldabekov, Z.

Warm dense matter is the state of matter naturally appearing in interiors of planets and stars. In laboratory warm dense matter is generated by laser heating and shock compression. Warm dense matter is also important as a transient state on the way to ignition in inertial confinement fusion experiments. Density response properties are important for the understanding process in warm dense matter for computation of optical and transport characteristics. In this presentation, I will discuss the theoretical foundations of the linear and non-linear density response theory for warm dense matter. Going beyond theoretical formulations, the calculations based on the KS-DFT method will be presented.

Keywords: warm dense matter; non-linear response; exchange-correlation kernel

  • Invited lecture (Conferences)
    10th International Symposium "Optics & its applications", 05.-10.12.2022, Cali, Colombia

Permalink: https://www.hzdr.de/publications/Publ-35907
Publ.-Id: 35907


Material Specific Exchange-Correlation Kernel for WDM

Moldabekov, Z.

We developed a new method that allows one to compute material specific static exchange-correlation kernel across temperature regimes using standard DFT codes and for any XC functional available in Libxc [1]. In this presentation we show the results of the static exchange-correlation kernel analysis from computations using various XC functionals for dense electron gas and warm dense hydrogen. By comparing the data to the exact QMC results, we are able to understand the effect of thermal excitations and density inhomogeneity on the exchange-correlation kernel. Moreover, we discuss the results of the analysis of the accuracy of the commonly used exchange-correlation (XC) functionals for warm dense matter simulations [2-4]. The analysis is performed by comparing highly accurate path-integral quantum Monte-Carlo (QMC) data with KS-DFT results. Finally, a new methodology for the investigation of the non-linear static density response of WDM based on the KS-DFT method is presented [5].

[1] Zhandos A. Moldabekov, Maximilian Böhme, Jan Vorberger, David Blaschke, Tobias Dornheim, arXiv:2209.00928 (2022).
[2] Z. Moldabekov, T.Dornheim, M. Böhme, J. Vorberger, A. Cangi, The Journal of Chemical Physics 155, 124116 (2021).
[3] Z. Moldabekov, T.Dornheim, J. Vorberger, A. Cangi, Phys. Rev. B 105, 035134 (2022).
[4] Z. A. Moldabekov, T. Dornheim, G. Gregori, F. Graziani, M. Bonitz, A. Cangi, SciPost Phys. 12, 062 (2022).
[5] Z.Moldabekov, J. Vorberger, T. Dornheim, Journal of Chemical Theory and Computation 18, 2900–2912 (2022).

Keywords: warm dense matter; hybrid functionals; KS-DFT; exchange-correlation kernel

  • Lecture (Conference)
    10 th Workshop on High Pressure, Planetary and Plasma Physics (10HP4), 28.-29.09.2022, Brussels, Belgium

Permalink: https://www.hzdr.de/publications/Publ-35906
Publ.-Id: 35906


Ab Initio Static Exchange–Correlation Kernel From DFT

Moldabekov, Z.

The KS-DFT is the standard method to model the electronic structure due to its accuracy and computational efficiency. The reduction in computation cost compared to other ab initio methods is due to a formally exact mapping onto an effective single-electron problem. DFT calculations of a various material properties require as input the so-called exchange—correlation (XC) kernel. Yet, little is known about the actual kernel of real materials, and hitherto no reliable universal way to compute it has been known. In this work, we present a new methodology to compute the static XC-kernel of any material; which needs no external input apart from the usual XC-functional. The application of the method is demostrated for the uniform electron gas and hydrogen. Moreover, we consider both ambient conditions and the warm-dense matter (WDM) parameters. In addition, our analysis of the static XC-kernel gives us valuable new insights into the construction of the XC-functionals for the application at WDM regime.

  • Lecture (Conference)
    Multiscale Modeling of Matter under Extreme Conditions, 11.-16.09.2022, Görlitz, Germany

Permalink: https://www.hzdr.de/publications/Publ-35905
Publ.-Id: 35905


Analyzing XC functionals for electronic structure calculations at WDM parameters

Moldabekov, Z.; Dornheim, T.; Cangi, A.; Böhme, M.; Vorberger, J.

In this presentation we discuss the results of the analysis of the accuracy of the commonly used exchange-correlation (XC) functionals for warm dense matter simulation [1,2]. The analysis is performed by comparing the path-integral quantum Monte-Carlo (QMC) data with KS-DFT results. The relative deviation of the total density from the reference data is reported for different XC functionals in the case of the inhomogeneous electron gas. Furthermore, a new methodology for the investigation of the non-linear static density response WDM based on KS-DFT method is presented [3]. The results are verified by comparing to the QMC data when thermal temperature is equal to the Fermi temperature. New results for partially and strongly degenerate electrons are presented. Finally, we present the results of the analysis of the electronic local field correction as computed using various XC functionals. By comparing the data to the exact QMC results, we are able to understand the effect of the thermal excitations on XC functional.

[1] Z. Moldabekov, T.Dornheim, M. Böhme, J. Vorberger, A. Cangi, The Journal of Chemical Physics 155, 124116 (2021).
[2] Z. Moldabekov, T.Dornheim, J. Vorberger, A. Cangi, Phys. Rev. B 105, 035134 (2022).
[3] Z.Moldabekov, T. Dornheim, J. Vorberger, Journal of Chemical Theory and Computation (2022).

Keywords: warm dense matter; exchange-correlation functionals; KS-DFT

  • Lecture (Conference)
    Strongly Coupled Coulomb Systems (SCCS), 24.-29.07.2022, Goerlitz, Germany

Permalink: https://www.hzdr.de/publications/Publ-35904
Publ.-Id: 35904


QED.jl - Strong-field particle physics code

Hernandez Acosta, U.; Steiniger, K.; Jungnickel, T.; Bussmann, M.

The collision of relativistic electron beams with highly intense, highly energetic and
short-pulsed light will give deep insights into the interactions of electromagnetic fields
and matter at extreme scales. Experimentally, those collisions might be addressed
at upcoming projects like HIBEF 2.0 at the EuropeanXFEL, SYLOS at ELI-ALPS or
LCLS-II at SLAC, to name a few. The precise theoretical description of such collision
experiments is very challenging and not fully covered by the currently available tools,
known from particle physics. We develop the open-source software library QED.jl,
which targets those gaps by
Modelling of (non-linear) Quantum Processes
providing new developments of
higher-order
pair production
state-of-the-art modelling tools w.r.t.
inelastic scattering
Processes
and annihilation
strong-field physics. This includes

  • Modelling of particle physics
processes: calculation of Matrix
element and cross section
  • Monte-Carlo event generation:
Parallelised drawing of samples
from multivariate distributions,
  • Multivariate integration:
Algorithms for highly oscillatory
problems and Monte-Carlo
integration for Total cross sections
Monte-Carlo Event-Generator
Large-Scale Simulation
Classical
Processes
QED.jl is written in the Julia
Laser-Matter Collision Experiments
programming language, which
opens up the usage of modern
language features like just-in-time compilation, multiple-dispatch and meta-
programming to attain efficiency in execution time, where the code is still easy to use
and develop. Consequently, based on the computational demanding tasks given by
the physics use case, necessary advances w.r.t. distributed computing are planed to
be developed using Julia:
  • Task scheduling using directed acyclic graphs:
Generation of compute graphs from specific physical models, and optimisation of
the evaluation of such graphs in parallel,
  • Code injection:
Extension of Julia compile workflow by injecting problem specific C++ code,
  • Hardware-agnostic parallelisation:
Kernel abstractions in Julia, e.g. by using ALPAKA

Keywords: SFQED; QED.jl

  • Poster
    Big data analytical methods for complex systems, 06.-07.10.2022, Wroclaw, Polska

Permalink: https://www.hzdr.de/publications/Publ-35903
Publ.-Id: 35903


Excitations of an Inhomogeneous Electronic System: From Ambient Conditions to Warm Dense Matter

Moldabekov, Z.

Warm dense matter (WDM) is the state of matter at high pressures and temperatures. WDM is
relevant both for practical applications and for fundamental science. The practical significance is
due to the generation of the WDM state in experiments on nuclear fusion and the creation of new
materials under extreme conditions. From the point of view of fundamental science, the relevance
of WDM is due to the extreme conditions in the interiors of planets and stars.
Many questions regarding the interplay of quantum degeneracy, thermal excitations, and strong
correlations effects in WDM remain open. To solve this problem, we use an externally perturbed
WDM to investigate how electronic structure and excitations are affected by thermal excitations
and density inhomogeneities. The results are reported in our recent articles [1-4], where we
presented: a study of the quality of various exchange-correlation functionals in the KS-DFT method
[1,2]; the change in electronic excitations due to strong inhomogeneity and thermal effects [3]; and
a new KS-DFT based methodology for the investigation of the non-linear response of electrons
across temperature regimes relevant for WDM [4].

[1] Z. Moldabekov, T. Dornheim, M. Boehme, J. Vorberger, A. Cangi, J. Chem.Phys. 155 (2021)
124116.
[2] Z. Moldabekov, T. Dornheim, J. Vorberger, A. Cangi, Phys. Rev. B 105 (2022) 035134.
[3] Z. Moldabekov, T. Dornheim, A. Cangi, Sci. Rep. 12 (2022) 1093.
[4] Z. Moldabekov, J. Vorberger, T. Dornheim, J. Chem. Theory Comput. 18 (2022) 2900

Keywords: warm dense matter; extreme conditions; non-linear response

  • Invited lecture (Conferences)
    UWr-HZDR-CASUS International Conference on Advanced Systems Research CASUSCON, 11.-15.07.2022, Wrocław, Poland

Permalink: https://www.hzdr.de/publications/Publ-35902
Publ.-Id: 35902


Inhomogeneous electron gas under warm dense conditions

Moldabekov, Z.; Dornheim, T.; Vorberger, J.

Warm dense matter (WDM) is a state of matter with parameters between solids and
dense plasmas. WDM is characterized by the relevance of quantum degeneracy, thermal
excitations, and strong correlations. Many questions regarding the interplay of these
effects in WDM remain open. In this paper, we use an externally perturbed electron gas
to investigate how electronic structure and excitations are affected by thermal excitations
and density inhomogeneities. The results are reported in our recent articles [1-4]. We
present a study of the quality of various exchange-correlation functionals in the KS-DFT
method [1,2]. In addition, we show how electronic excitations change due to strong
inhomogeneity and thermal effects [3]. Based, on these results, we present a new KS-DFT
based methodology for the investigation of the non-linear response of electrons across
temperature regimes relevant for WDM [4].

References
[1] Z. Moldabekov, T.Dornheim, M. Boehme, J. Vorberger, A. Cangi, The Journal of Chem-
ical Physics 155, 124116 (2021).
[2] Z. Moldabekov, T.Dornheim, J. Vorberger, A. Cangi, Phys. Rev. B 105, 035134 (2022).
[3] Z. Moldabekov, T.Dornheim, A. Cangi, Scientific Reports 12, 1093 (2022)
[4] Z.Moldabekov, J. Vorberger, T. Dornheim, Journal of Chemical Theory and Computation,
accepted for publication (2022); arXiv:2201.01623.

Keywords: warm dense matter; exchange-correlation functionals; non-linear response

  • Lecture (Conference)
    The 13th International Conference on High Energy Density Laboratory Astrophysics HEDLA 2022, 23.-27.05.2022, Lisbon, Portugal

Permalink: https://www.hzdr.de/publications/Publ-35901
Publ.-Id: 35901


Accompanying the hybrid LPWFA experiment campaign with a computer simulation campaign: What we model, what we learn, and where we need to become better

Steiniger, K.; Pausch, R.; Bastrakov, S.; Chang, Y.-Y.; Couperus Cabadağ, J. P.; Irman, A.; Köhler, A.; Kurz, T.; Schöbel, S.; Widera, R.; Schramm, U.; Zarini, O.; Debus, A.; Bussmann, M.; Heinemann, T.; Assmann, R. W.; Martinez De La Ossa, A.; Hidding, B.; Gilljohann, M. F.; Ding, H.; Götzfried, J.; Schindler, S.; Döpp, A.; Karsch, S.; Kononenko, O.; Raj, G.; Corde, S.

The Hybrid Collaboration, a joint undertaking by HZDR, DESY, University of Strathclyde, LMU, and LOA, performed hybrid LPWFA experiments which utilize electron bunches from a laser wakefield accelerator (LWFA) as drivers of a plasma wakefield stage (PWFA) to demonstrate the feasibility of compact PWFAs serving as a test bed for the efficient investigation and optimization of PWFAs and their development into brightness boosters. To better understand the microscopic, nonlinear dynamic of these accelerators, the experiments were accompanied by 3D3V particle-in-cell simulations using PIConGPU.

Here, we present insights into the dynamics of the hybrid LPWFA that we gained from start-to-end simulations of the experimental setup at HZDR.
These regard electron injections due to hydrodynamic shocks, beam self-modulation and breakup, and cavity elongation - all backed-up by synthetic diagnostics that allow direct comparison with experimental measurements.
We discuss our approach to model these synthetic diagnostics directly within the PIConGPU simulation as well as modelling certain aspects of the experimental setup, such as the drive laser. Continuing this, the talk highlights a few recent technical advances in PIConGPU that enable better modelling of the micro-physics, experiment conditions, or signals of experiment diagnostics.

Keywords: laser; plasma; laser wakefield acceleration; LPWFA; particle-in-cell; PIConGPU; digital twin

  • Open Access Logo Invited lecture (Conferences)
    Advanced Accelerator Concepts Workshop, 06.-11.11.2022, Hauppauge, New York, United States of America

Downloads

Permalink: https://www.hzdr.de/publications/Publ-35900
Publ.-Id: 35900


[18F]FLUDA – A promising PET probe for the non-invasive assessment of the A2A adenosine receptor

Lai, T. H.; Toussaint, M.; Gündel, D.; Dukic-Stefanovic, S.; Teodoro, R.; Sattler, B.; Wenzel, B.; Schröder, S.; Moldovan, R.-P.; Sabri, O.; Brust, P.; Kopka, K.; Deuther-Conrad, W.

Introduction: The A2A adenosine receptor (A2AAR) is expressed in brain, vasculature and immune cells. According to the alterations of the A2AAR expression in multiple diseases, it is a highly attractive diagnostic and therapeutic target. We developed the A2AAR-specific PET radiotracer [18F]FLUDA and investigated it in healthy mice and piglets, in a rotenone-based mouse model of Parkinson’s disease (RMMPD) and in transgenic mice overexpressing the human A2AAR in heart (TG) [1 3].

Methods: On the basis of a one-pot two-step radiofluorination procedure, a remotely controlled automated radiosynthesis of [18F]FLUDA using the TRACERlab FX2N synthesis module was developed. In vitro autoradiography was performed with cryosections of tissue from animal models. In vivo stability was investigated in mouse by radio-HPLC analyses of blood plasma and brain homogenates. The biodistribution was investigated by dynamic PET/MR studies in healthy mice and piglets under control and blocking conditions (vehicle vs. blocking with 2.5 mg/kg tozadenant and/or 1.0 mg/kg istradefylline) and in both mouse models. The binding potential (BPND) in vivo was calculated using the simplified reference tissue modelling with the cerebellum as reference region. A single dose acute toxicity study was performed in Wistar rats according to the ICH guideline M3(R2). PET-derived radiation dosimetry was estimated in piglets.

Results: A reliable and reproducible procedure for the automated production of [18F]FLUDA was successfully established (Fig. 1A) [4]. In vitro autoradiography revealed highly selective binding and high affinity of [18F]FLUDA towards the A2AAR of the three species (KD values 0.7-5.9 nM, Fig. 1B). At 15 min after i.v. injection of [18F]FLUDA in mice, the parent fraction accounted for about 100% in brain and 71% in plasma. PET studies confirmed the specific binding of [18F]FLUDA in vivo to the striatal A2AAR in mice and piglets (BPND=3.9 and 1.3, Fig. 1C). The availability of A2AAR in the Parkinson’s disease model was not significantly different from the control. The cardiac overexpression of human A2AAR resulted in a significantly higher accumulation of activity compared to control (1.4-fold higher ratio of the area-under-the curves obtained for myocard and blood, 1-10 min p.i., p=0.001). Toxicity studies revealed no adverse effects up to a dose of 30 µg/kg of FLUDA (approx. 4,000-fold of expected human dose). The estimated effective dose of [18F]FLUDA in humans is 16.4 µSv/MBq, which is in the range of other 18F-labeled radiotracers [5].

Conclusion: We have demonstrated that [18F]FLUDA is suitable for the determination of the availability of A2AAR in the brain in vitro and in vivo. No safety concerns are expected upon administration of [18F]FLUDA according to toxicity and dosimetry data. These results encourage the clinical translation of [18F]FLUDA.

Acknowledgement: This work (project no. 100226753) was funded by the European-Regional-Development-Fund (ERDF) and Sächsische-Aufbaubank (SAB).

References: [1] T.H. Lai and M. Toussaint et al., EJNNMI 2021, 48:2727–2736; [2] D. Gündel and M. Toussaint, Pharmaceuticals 2022, 15; [3] D. Gündel et al., Int. J. Mol. Sci. 2022, 23, 1025; [4] T.H. Lai et al., J. Label. Compd. Radiopharm. 2022, 65:162–166; [5] B. Sattler et al., J. Nucl. Med. 2020, 61:1014.

Keywords: FLUDA; Fluorine-18; A2A adenosine receptor; PET

  • Poster
    iSRS 2023 - 25th International Symposium of Radiopharmaceutical Sciences, 22.-26.05.2023, Honolulu, Hawaii

Permalink: https://www.hzdr.de/publications/Publ-35899
Publ.-Id: 35899


Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons

Moldabekov, Z.; Lokamani, M.; Vorberger, J.; Cangi, A.; Dornheim, T.

We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant for the challenging conditions of warm dense matter. Generated by laser-induced compression and heating in the laboratory, warm dense matter is a state of matter that also occurs in white dwarfs and planetary interiors. We consider both weak and strong degrees of density inhomogeneity induced by the external field at various wavenumbers. We perform an error analysis by comparing to exact quantum Monte-Carlo results. In the case of a weak perturbation, we report the static linear density response function and the static XC kernel at a metallic density for both the degenerate ground-state limit and for partial degeneracy at the electronic Fermi temperature. Overall, we observe an improvement in the density response for partial degeneracy when the PBE0, PBE0-1/3, HSE06, and HSE03 functionals are used compared to the previously reported results for the PBE, PBEsol, LDA, AM05, and SCAN functionals; B3LYP, on the other hand, does not perform well for the considered system. Together with the reduction of self-interaction errors, this seems to be the rationale behind the relative success of the HSE03 functional for the description of the experimental data on aluminum and liquid ammonia at WDM conditions.

Keywords: warm dense matter; hybrid functionals; Hartree-Fock

Related publications

Permalink: https://www.hzdr.de/publications/Publ-35898
Publ.-Id: 35898


Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel

Moldabekov, Z.; Lokamani, M.; Vorberger, J.; Cangi, A.; Dornheim, T.

We present an analysis of the static exchange-correlation (XC) kernel computed from hybrid functionals with a single mixing coefficient such as PBE0 and PBE0-1/3. We break down the hybrid XC kernels into the exchange and correlation parts using the Hartree-Fock functional, the exchange-only PBE, and the correlation-only PBE. This decomposition is combined with exact data for the static XC kernel of the uniform electron gas and an Airy gas model within a subsystem functional approach. This gives us a tool for the nonempirical choice of the mixing coefficient at ambient and extreme conditions. Our analysis provides physical insights into the effect of the variation of the mixing coefficient in hybrid functionals, which is of immense practical value. The presented approach is general and can be used for other type of functionals like screened hybrids.

Keywords: warm dense matter; hybrid functionals; Hartree-Fock

Related publications

Permalink: https://www.hzdr.de/publications/Publ-35897
Publ.-Id: 35897


Materials Research in High Magnetic Fields

Wosnitza, J.

Für diesen Vortrag hat keine Kurzfassung vorgelegen.

  • Invited lecture (Conferences)
    UWr-CASUS-HZDR International Conference (CASUSCON) on Advanced Systems Research, 11.-15.07.2022, Wroclaw, Polen

Permalink: https://www.hzdr.de/publications/Publ-35896
Publ.-Id: 35896


Research and technology at the Dresden High Magnetic Field Laboratory (HLD)

Herrmannsdörfer, T.

The Dresden High Magnetic Field Laboratory (Hochfeld-Magnetlabor Dresden, HLD) is a user facility for experiments at extreme sample conditions and an institute of the HZDR as well. The HLD provides access to magnets and measurement equipment that allows for experiments up to the feasibility limits of the magnetic-field scale. In particular, research on quantum condensed matter with novel electronic or magnetic properties is the central research area at HLD. As a central task, the HLD develops and operates world-class pulsed high-field magnets to make them available for excellent research by external and in-house users. It is the only installation in Germany and one of the four large user facilities in Europe which operate high-field magnets in combination with advanced measurement techniques; the other partner facilities are located in Grenoble, Nijmegen and Toulouse. The close cooperation between these high-field laboratories has been formalized by the foundation of the European Magnetic Field Laboratory (EMFL). Via a peer-reviewed proposal system, centrally managed by EMFL, the HLD provides leading-edge and in part unique experimental capabilities allowing for high-resolution measurement techniques for materials research in state-of-the-art pulsed magnets reaching top-level field strengths. All these experimental techniques are available over a broad temperature range too, most even down to millikelvin temperatures. The combination of infrared radiation produced by free-electron lasers of the neighboring superconducting electron accelerator ELBE with pulsed-field magnets is world unique. At HLD, a technology-development program for nondestructive pulsed magnets and pulsed power supplies is being carried out allowing to provide the highest possible fields for internal and external users. Various types of pulsed magnets have been designed and are in operation with recently realized dual-coil systems reaching magnetic fields of 85 and 95 T, available for users. Furthermore, a development program for pulsed-power supplies providing electrical currents of several 100 kA as well as electrical power of several GW is in work. These technological activities which make also use of modern simulation methods are under way for realizing a dedicated power supply at the European XFEL (HIBEF project) and for industrial applications, e.g. for electromagnetic pulse forming, joining, and welding as well as for medical engineering and hydrogen liquefaction. In cooperation with industrial and EMFL partners, the HLD will develop a new generation of all-superconducting high-field coils.

  • Invited lecture (Conferences)
    Workshop “Transfer to Industry” - COST Action MAGNETOFON - Ultrafast opto-magneto-electronics for non-dissipative information technology, 07.06.2022, Dresden, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35895
Publ.-Id: 35895


Wie kann man Selten Erd Elemente nachhaltiger (zurück)gewinnen?

Daumann, L.; Lederer, F.

Gemeinsamer Beitrag in der Umweltzeitung zu biologischen Wegen der nachhaltigen Rückgewinnung von Selten Erd Elementen.

Keywords: Lanmodulin; Peptide; Biokollektoren

  • Umweltzeitung 30(2023), 12-13
    ISSN: 0948-1370 H 13873F

Permalink: https://www.hzdr.de/publications/Publ-35894
Publ.-Id: 35894


Biomolecular Toolbox for Resource Recovery

Lederer, F.

Presentation of the biomolecular toolbox of the biotechnology department and the BioKollekt research.

Keywords: Peptides; Biotensides; Siderophores; Organic acids; resource recovery

  • Lecture (others)
    2nd Workshop of the topic RESOURCE AND ENERGY EFFICIENCY, 07.-08.12.2022, Dresden, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35893
Publ.-Id: 35893


Why system and multi-disciplinarity thinking is key to circularity

Lederer, F.; Dirlich, S.; Pereira, T.; Mütze, T.; Raatz, S.; Gutzmer, J.

Presentation of research approaches at HIF towards a circular economy

Keywords: circular economy; recycling; battery recycling; biobased recycling tools

  • Invited lecture (Conferences)
    1st Continental Automotive Sustainability Conference, 20.10.2022, Wiesbaden, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35892
Publ.-Id: 35892


Added value from residues: Potential and relevance of a circular economy

Lederer, F.

Presentation of circular economy approaches at HIF

Keywords: circular economy; sustainability; recycling; biobased recycling tools

  • Invited lecture (Conferences)
    4. Sächsisch-Polnischer Innovationstag, 15.-16.09.2022, Wroclaw, Polen

Permalink: https://www.hzdr.de/publications/Publ-35891
Publ.-Id: 35891


ENERGY TRANSITION Towards a more sustinable energy supply

Lederer, F.; Dirlich, S.

Nachhaltigkeit und Natur: Der Fokus des Clusters liegt auf der Frage, wie eine Transition hin zu einer klimafreundlichen Energieversorgung nachhaltig gelingen kann, da diese zwar CO2-Neutralität garantiert, dabei aber auf Ressourcen - wie beispielsweise seltene Erden - angewiesen ist, die selbst wiederum unter fraglichen Bedingungen abgebaut werden und dabei andere bedenkliche Abhängigkeitsverhältnisse entstehen lassen. Wir möchten die Frage aufgreifen, wie mit dem Dilemma umgegangen werden kann, dass endliche natürliche Ressourcen mit einem prinzipiell unendlichen Wachstumsstreben einer profitorientierten Wirtschaft konfrontiert sind. Mit anderen Worten:Wie können wir dem Klimawandel begegnen und den Übergang zu einer klimaneutralen Wirtschaft meistern, ohne auf die Ausbeutung von Menschen und
Raubbau an der Natur zurückgreifen zu müssen?

Keywords: Circular economy; energy transition; rare earth elements; club of rome; Biorecycling

  • Invited lecture (Conferences) (Online presentation)
    Deutsch-baltische Konferenz, 27.-30.10.2022, Riga, Lettland

Permalink: https://www.hzdr.de/publications/Publ-35890
Publ.-Id: 35890


Transient Laser-Induced Breakdown of Dielectrics in Ultrarelativistic Laser-Solid Interactions

Bernert, C.; Assenbaum, S.; Bock, S.; Brack, F.-E.; Cowan, T.; Curry, C. B.; Garten, M.; Gaus, L.; Gauthier, M.; Gebhardt, R.; GöDe, S.; Glenzer, S. H.; Helbig, U.; Kluge, T.; Kraft, S.; Kroll, F.; Obst-Huebl, L.; Püschel, T.; Rehwald, M.; Schlenvoigt, H.-P.; Schoenwaelder, C.; Schramm, U.; Treffert, F.; Vescovi Pinochet, M. A.; Ziegler, T.; Zeil, K.

For high-intensity laser-solid interactions, the absolute density and surface density gradients of the target at the arrival of the ultra-relativistic laser peak are critical parameters. Accurate modeling of the leading edge-driven target pre-expansion is desired to strengthen the predictive power of associated computer simulations. The transition from an initial solid state to a plasma state, i.e., the breakdown of the solid, defines the starting point of the subsequent target pre-expansion. In this work, we report on the time-resolved observation of transient laser-induced breakdown (LIB) during the leading edge of high-intensity petawatt-class laser pulses with peak intensities of up to 5.7 × 10^21 W/cm^2 in interaction with dielectric cryogenic hydrogen jet targets. LIB occurs much earlier than what is typically expected following the concept of barrier suppression ionization. The observation is explained by comparing a characterization study of target
specific LIB thresholds with laser contrast measurements. The results demonstrate the relevance of the laser pulse duration dependence of LIB for high-intensity laser-solid interactions. We provide an effective approach to determine the onset of LIB and thereby the starting point of target pre-expansion in other laser-target systems.

Keywords: High intensity laser-plasma interactions; High-energy-density plasmas; Laser driven ion acceleration; Laser-plasma interactions; Plasma production and heating by laser beams; Femtosecond laser irradiation; Laser ablation; Optical plasma measurements; Photoionization; Ultrafast femtosecond pump probe

Permalink: https://www.hzdr.de/publications/Publ-35889
Publ.-Id: 35889


Characterization of Phage Display Derived Phage Clones and Peptides for the Recovery of Valuable Metal Ions from Low Concentrated Water Streams

Matys, S.; Schönberger, N.; Boelens, P.; Lederer, F.; Pollmann, K.

The long-term safeguarding of material resources is one of the current major economic challenges facing all industrialized nations. In particular, industrially relevant chemical elements, which are required for increasingly complex high technologies, are subject to a high supply risk [1]. For the Member States of the European Union, the Commission already compiled a list of supply-critical materials and an action plan for the implementation of a circular economy several years ago [2]. Low-resource countries such as Germany must focus more and more on the development of secondary raw material sources, effective recycling and new, environmentally friendly extraction methods. Biomolecules with metal-binding properties, especially short peptides, are particularly interesting in this respect, as they bind with high affinity and selectively, even at low concentrations [3]. We have used the commercially available bacteriophage libraries Ph.D.C7C and Ph.D.12 (New England Biolabs, Inc.) to isolate and identify specific binding peptides for several metal ions with different experimental set-ups. Here, we show how the specifically binding phage clones and isolated peptide motifs for nickel, cobalt, and gallium from Phage Surface Display (PSD) were characterized in terms of binding strength and complexation stoichiometry. For example, to specify the binding behavior, adsorption isotherms of two specifically binding phage clones - with the peptide motif CNAKHHPRC for nickel and CTQMLGQLC for cobalt - were determined on metal-loaded NTA agarose beads and compared with wild-type phage. Using different mathematical models, remarkable differences in the binding behavior of these three phage clones were found [4]. Thus, it was successfully demonstrated that the specific binding of these phage clones to chemically similar elements, such as cobalt and nickel can be verified by kinetic data. To corroborate these results, isothermal titration calorimetry studies were performed on pure synthetic peptides. The thermodynamic data also showed different binding properties for both ions. The applicability of this methodological approach was demonstrated in binding experiments with wastewater from the semiconductor industry. Selectively gallium-binding peptides have been shown to retain their binding ability after immobilization on polystyrene beads and are suitable for selective purification of complexly composed waters [5]. Our studies conducted so far indicate that PSD is generally a very suitable tool for the identification of specific binding peptides for metals in ionic form. Therefore, PSD can be considered as a platform to develop a green technology for the recovery of strategically important metals.

Keywords: phage surface display; metal recovery; peptides; adsorption isotherms; Isothermal Titration Calorimetry

  • Lecture (Conference)
    International Conference on Metal-Binding Peptides: Methodologies and Applications, 05.-08.07.2022, Nancy, Frankreich

Permalink: https://www.hzdr.de/publications/Publ-35888
Publ.-Id: 35888


Identification, characterization and optimization of lanthanide ion binding peptides for the recovery of rare earth elements

Claus, G.; Lederer, F.; Boelens, P.; Drobot, B.

Lanthanides are indispensable in times of modern technology and of extremely high relevance for the future due to their special properties. They provide essential components for high tech products and are used in environmental technology and the green tech industry, which focuses on sustainable products. The growing demand for these valuable metals and the existing high supply risk at the same time, as well as climate and environmental protection policies, are increasingly driving the search for alternative lanthanide extraction solutions. Therefore, a central issue is the recycling of lanthanides from end-of-life products as well as wastewater from agriculture, industry, hospitals and mining, for example. However, efficient recovery currently appears difficult to impossible, as their separation is associated with high costs – not least because of their chemically and physically very similar properties and their relatively low concentration in the product material and waste streams. For these reasons, there is intensive research into new recycling processes to enable a cost effective and environmentally friendly separation of these metals from electronic waste and wastewater, as well as conservation of and independence from primary resources.
Biocollectors and biohybrid separation platforms are promising novel recycling approaches, which are developed in our team of the Helmholtz Institute Freiberg for Resource Technology and the Institute for Resource Ecology of the Helmholtz-Zentrum Dresden-Rossendorf. The new approaches are composed of an appropriate carrier material and target specific peptides immobilized on it and are intended to extract the critical metals from electronic scrap, process waste streams or primary raw material mixtures in this way (Figure 1).
Phage surface display technology was applied for the identification and enrichment of those peptides that show an affinity for europium ions. In a competitive binding experiment, the selected peptide motifs were further reduced and non-specific sequences were discarded. The resulting best europium binding peptide variants were characterized by time-resolved laser fluorescence spectroscopy with respect to their affinity for europium ions and, if necessary, are optimized by site-directed mutagenesis. The four EF-hand peptides from the protein calmodulin will serve as a reference system.

Keywords: Phage surface display; biopanning; lanthanides; europium; specific peptides; biohybrid separation; REE recovery

  • Lecture (Conference)
    International Conference on Metal-Binding Peptides: Methodologies and Applications, 05.-08.07.2022, Nancy, Frankreich

Permalink: https://www.hzdr.de/publications/Publ-35887
Publ.-Id: 35887


BioKollekt – A novel peptide-based separation platform for electronic scrap

Lederer, F.; Claus, G.; Matys, S.; Boelens, P.

Circular economy, growing electronic waste piles and resource scarcity request for efficient ways for the recycling of electronic scrap. There are numerous recycling strategies known for precious metals. However, the recycling rates for a majority of elements are still low. The main reason for the lack of feasible recycling methods are the low costs for primary resources on the market. Other reasons are the high diversity and mostly low concentrations of valuable elements in electronic devices. Until now, biological recycling tools are not applied for resource recovery even though they could help to solve numerous challenges. Biological tools provide various potential recycling techniques, such as surface binding, mineral dissolving, transformation and metal complexation [1]. Using highly selective biomolecules like peptides delivers material selectivity in a complex mixture. Peptides are biodegradable, can be produced in high amounts chemically or biologically and are more robust compared to larger biomolecules [2].
The BioKollekt group develops a novel, peptide-based separation platform for certain elements that are part of electronic scrap (Fig.1). The peptides were identified using phage surface display (PSD). Target materials for motif identification were particles of the rare earth containing lamp phosphor powders LaPO4:Ce,Tb (LAP) and CeMgAl11O19:Tb (CAT). The peptides RCQYPLCS and ETKKCTTGPCKVVT were identified as selectively binding to LAP and CAT respectively [2, 3]. In the BioKollekt approach, these peptides are used to functionalize carrier materials such as magnetic carriers. Based on these functionalized carrier materials, appropriate e-waste particle separation processes were designed [4]. The major goal of our research is the development of an eco-friendly, efficient and sustainable recycling process for metals in electrical devices. Peptides, as relatively robust biomolecules with a giant variety of possible binding motifs, are the perfect key to interact with target metals. In this biogenic approach, we combine the target metal binding characteristics of the peptides with the separation process-supporting characteristic of the carrier. As a positive side effect, the design of the biocollector addresses its own reusability. That makes the process more sustainable in respect to resources and the positive impact on the ecological footprint of the recycled product, as well as more efficient in respect to costs and effort.

Keywords: circular economy; electronic waste; phage surface display; biocollector; magnetic separation

  • Lecture (Conference)
    International conference on Metal-binding peptides, 05.-08.07.2022, Nancy, Frankreich

Permalink: https://www.hzdr.de/publications/Publ-35886
Publ.-Id: 35886


"Elektroschrott-Recycling mit Viren" im ZDF Leschs Kosmos Beitrag "Der Schatz in der Mülltonne"

Lederer, F.; Boelens, P.; Vogel, M.; Bobeth, C.; Kießlich, T.; Bloß, C.; Wei, T.-S.; Drobot, B.

Im Leschs Kosmos Beitrag "Der Schatz in der Mülltonne" wurde der Einsatz von Biokollektoren der Nachwuchsforschergruppe BioKollekt filmisch dokumentiert. Ein Team von Wissenschaftlern des HIF, des IRE und des VKTA zeigten dabei die verschiedenen Schritte vom Phage Surface Display, über die Funktionalisierung von magnetischen Kügelchen bis zur Abtrennung des Lampenpulvers und dessen Nachweis über TRLFS. Arbeitsschritte, welche aufgrund der Größe der Materialien filmisch nicht passend dargestellt werden konnten, wurden durch einen Graphiker im Leschs Kosmos Team animiert.

Keywords: Bakteriophagen; Bioangeln; Lampenpulver; Next Generation Sequencing; Bioinformatik; High Gradient Magnetic Separator; TRLFS

  • Open Access Logo Communication & Media Relations
    Leschs Kosmos Fernsehdokumentationsbeitrag 06.09.2022

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Permalink: https://www.hzdr.de/publications/Publ-35885
Publ.-Id: 35885


Wie Biologie beim Recycling hilft

Lederer, F.

Neuste biotechnologische Methoden nutzen Biolaugung, Biosorption und Bioflotation, um die eher klassisch ausgerichteten Industriezweige Bergbau und
Mülltrennung zu ergänzen. In der Abteilung Biotechnologie am Helmholtz Institut Freiberg für Ressourcentechnologie werden durch die Kombination von
Biotechnologie mit verschiedenen klassischen Wissenschaften neue Lösungen für bisher ungelöste Probleme und neue Abfallströme gefunden.

Keywords: Biologie; Recycling; Elektroschrott

  • Lecture (others)
    Tag der Wissenschaft, 29.06.2022, Radebeul, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35884
Publ.-Id: 35884


Radiosynthesis and biological evaluation of [¹ ⁸F]AG-120 as imaging agent for the detection of the mutant isocitrate dehydrogenase 1 in glioma by PET

Toussaint, M.; Lai, T. H.; Dukic-Stefanovic, S.; Teodoro, R.; Moldovan, R.-P.; Meister, S.; Ullrich, M.; Pietzsch, J.; Kopka, K.; Juratli, T. A.; Wenzel, B.; Deuther-Conrad, W.

Introduction: Glioma are clinically challenging tumors due to their location and invasiveness, limiting their complete surgical resection. Mutated isocitrate dehydrogenase enzymes (IDH) are frequent alterations - the most common being the IDH1R132H - expressed only in glioma but not in healthy brain, correlating with prognosis. Hence, the evaluation of the IDH mutation status has become essential in clinical patient stratification. Currently, the IDH mutations are determined either directly by invasive biopsies or indirectly by magnetic resonance spectroscopy. Here, we propose a transdisciplinary approach to develop an 18F-labeled ligand to detect the IDH1R132H protein directly and non-invasively by positron emission tomography (PET) imaging. Such an imaging tool could improve the selection of cancer patients who are most likely to benefit from precision medicine. In the present study, we performed the radiofluorination of AG-120 (Ivosidenib), an FDA-approved small molecule inhibitor of mutant-IDH.

Methods: The stannyl precursor (HL174) was synthetized according to the published synthesis of AG-120 [1] with minor modifications. The radiosynthesis was performed by copper-mediated radiofluorination of HL174 (Fig. 1) using a TRACERlab FX2 N synthesis module. The inhibitory potency of AG-120 was measured with a diaphorase/resazurin coupled assay using recombinant IDH1R132H or IDH1 (n=2). Internalization of [18F]AG-120 were determined in vitro using U251 human glioblastoma cells stably transfected with IDH1 or IDH1R132H [2]. In vivo metabolism was investigated in healthy CD-1 mice (n=3) by radio-chromatographic analyses of plasma and brain tissue. Dynamic PET (Mediso, nanoScan® PET/CT) imaging studies were performed in nude rats bearing U251-IDH1 (n=2) or U251-IDH1R132H (n=2) glioblastoma.

Results: For the first time, diastereomerically pure [18F]AG-120 was prepared by an automated copper-mediated radiolabelling approach without azeotropic drying starting from the stannyl precursor HL174 (Fig.1). AG-120 shows a high inhibitory potency toward the IDH1R132H (IC50 IDH1R132H=5.11 nM). Internalization studies revealed a significantly higher uptake (0.422 vs. 0.014% AD/μg protein at 120min) of [18F]AG-120 in U251-IDH1R132H cells in comparison to U251-IDH1 cells, suppressible by self-blocking (0.422 vs. 0.009% AD/μg protein at 120min). [18F]AG-120 is metabolized relatively slow with parent fractions of 85% and 91% in plasma and brain, respectively, at 30min p.i.. Dynamic PET studies show a limited blood-brain barrier (BBB) permeation of [18F]AG-120 along with a low uptake in the brain tumor (TAC peak value ~0.4 SUV at 0.6min), which did not differ significantly between IDH1R132H- and IDH1-tumors (tumor-to-blood ratio[40-60min]: ~1.7 vs. ~1.3).

Conclusions: We successfully established an automated radiosynthesis of [18F]AG-120. The preliminary preclinical evaluation revealed a target-specific internalization in vitro and a high metabolic stability in vivo. Despite a generally low BBB penetration of [18F]AG-120, a slightly higher accumulation of activity in IDH1R132H-glioblastoma in comparison to the IDH1 glioblastoma could be observed. Altogether, these results encourage the evaluation of [18F]AG-120 in models of peripheral cancers such as chondrosarcoma.

Acknowledgements: We thank the European-Regional-Development-Fund and the Sächsische-Aufbaubank for the financial support (project no. 100364142); Dr. Kessler, Prof. Vordermark for the cells and Mrs. Barth for the PET experiments.

References:

[1] Popovici-Muller et al., 2018. ACS Med Chem Lett, 9: 300-305.
[2] Kessler et al., 2015. Radiother Oncol, 116: 381-387.

Keywords: PET imaging; Glioma; IDH1 mutation; AG-120; fluorine-18

  • Poster
    The 25th iSRS, 22.-26.05.2023, Honolulu, USA

Permalink: https://www.hzdr.de/publications/Publ-35883
Publ.-Id: 35883


aflow++: a C++ framework for autonomous materials design

Oses, C.; Esters, M.; Hicks, D.; Divilov, S.; Eckert, H.; Friedrich, R.; Mehl, M. J.; Smolyanyuk, A.; Campilongo, X.; van de Walle, A.; Schroers, J.; Kusne, A. G.; Takeuchi, I.; Zurek, E.; Buongiorno Nardelli, M.; Fornari, M.; Lederer, Y.; Levy, O.; Toher, C.; Curtarolo, S.

The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets — facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.

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Permalink: https://www.hzdr.de/publications/Publ-35881
Publ.-Id: 35881


aflow.org: a web ecosystem of databases, software and tools

Esters, M.; Oses, C.; Divilov, S.; Eckert, H.; Friedrich, R.; Hicks, D.; Mehl, M. J.; Rose, F.; Smolyanyuk, A.; Calzolari, A.; Campilongo, X.; Toher, C.; Curtarolo, S.

To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it — all while considering the diversity of users’ experience levels and usage needs. The recently formulated FAIR principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org goes beyond data-access by providing applications to important features of the AFLOW software [1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW tutorials and materials science education to a global and diverse audiences will also be presented.

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Permalink: https://www.hzdr.de/publications/Publ-35880
Publ.-Id: 35880


Data-Driven Research for the Discovery of Novel Two-Dimensional Materials

Friedrich, R.

Data-Driven Research for the Discovery of Novel Two-Dimensional Materials

Related publications

  • Invited lecture (Conferences)
    DFG CRC 1415 Young Investigator Symposium, 21.11.2022, Dresden, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35879
Publ.-Id: 35879


Data-Driven Design of Two-Dimensional Non-van der Waals Systems and Ionic Materials

Friedrich, R.

Data-Driven Design of Two-Dimensional Non-van der Waals Systems and Ionic Materials

Related publications

  • Invited lecture (Conferences)
    Seminar Theoretische Chemie TU Dresden, 19.04.2022, Dresden, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35878
Publ.-Id: 35878


Data-Driven Design of Two-Dimensional Non-van der Waals Materials and Cation Exchange in CdSe Nanoplatelets

Friedrich, R.; Ghorbani Asl, M.; Curtarolo, S.; Shamraienko, V.; Subakti, S.; Lubk, A.; Eychmüller, A.; Krasheninnikov, A.

Data-Driven Design of Two-Dimensional Non-van der Waals Materials and Cation Exchange in CdSe Nanoplatelets

Related publications

  • Poster
    Retreat of the DFG CRC1415, 15.06.2022, Lichtenwalde, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35877
Publ.-Id: 35877


State-of-the-art biotechnological recycling processes

Chakankar, M. V.; Lederer, F.; Jain, R.; Matys, S.; Kutschke, S.; Pollmann, K.

Electronic waste is very heterogeneous yet attractive secondary source of many base and critical metals. Various bioprocesses are being studied extensively as an environmentally friendly route not only for resource recovery from wastes but also for pollution mitigation. Consequently, application of biotechnological processes for the metal recovery from electronic waste is evolving as the green and sustainable method for resource recovery. This chapter explores various state-of-the-art bioprocesses for recycling electronic wastes including bioleaching, biosorption and bioflotation. The chapter draws attention to the use of microorganisms and various biomolecules in such processes and facilitates the better understanding of fundamental mechanisms. In addition, it provides the future directions for use of novel biotechnologies and interdisciplinary approaches for such recycling processes.

Keywords: Biotechnological approach; Bioleaching; Biosorption; Bioreduction; Bioflotation; Metals; Recovery

  • Book chapter
    Anshu Priya, Subrata Hait: Management of Electronic Waste: Resource Recovery, Technology and Regulation, United States: John Wiley & Sons, 2023, 978-1-119-89433-9

Permalink: https://www.hzdr.de/publications/Publ-35876
Publ.-Id: 35876


Data-Driven Design of Two-Dimensional Non-van der Waals Materials

Friedrich, R.; Ghorbani-Asl, M.; Curtarolo, S.; Krasheninnikov, A. V.

Two-dimensional (2D) materials are traditionally associated with the sheets forming bulk layered compounds bonded by weak van der Waals (vdW) forces. The unexpected experimental realization of non-vdW 2D compounds, for which previously developed descriptors are not applicable, opened up a new direction in the research on 2D systems [1]. Here, we present our recent data-driven search for representatives of this novel materials class [2]. By screening the AFLOW database according to structural prototype information, 28 potentially synthesizable candidates are outlined. The oxidation state of the surface cations is found to regulate the exfoliation energy with low oxidation numbers giving rise to weak bonding – thus providing an enabling descriptor to obtain novel 2D materials. The candidates showcase a versatile spectrum of appealing electronic, optical and magnetic properties.

[1] A. Puthirath Balan et al., Nat. Nanotechnol. 13, 602 (2018).

[2] R. Friedrich et al., Nano Lett. 22, 989 (2022).

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  • Poster
    Psi-k Conference, 23.08.2022, Lausanne, Schweiz

Permalink: https://www.hzdr.de/publications/Publ-35875
Publ.-Id: 35875


Bioionflotation: Biotechnical approach for metal recovery from low concentrated waters

Chakankar, M. V.; Pollmann, K.; Rudolph, M.

Ion flotation is a well-known process for the separation or removal of metal ions at a low concentra-tion from aqueous solutions. The use of various flotation agents is well documented, yet there is a high demand for new flotation agents. The new ion flotation agents need to be highly selective, effi-cient, and environmentally friendly. Microbial biosurfactants with high surface activity and metal complexation ability are molecules of interest in this regard. The use of these biomolecules as flota-tion reagents in the ion flotation process can be termed as ‘bioionflotation’. This biotechnological approach for metal recovery from low concentrated waters is still dawning and more research is required to improve the selectivity and process efficiency. This study investigated the separation of gallium (Ga) from aqueous solutions using rhamnolipid biosurfactant as the flotation reagent. The systematic study showed the influence of metal ions on surface activity and foaming properties of the biosurfactant. Further effects of various operating parameters on the metal recovery and selec-tivity were studied. The flotation results of the mixed metal solutions (containing Ga and As at 1 mM concentration), showed nearly 60% and 3.5% of Ga and As recovery, respectively, at 0.85 mM rhamnolipid concentration at pH 6 and air flow rate of 40 ml/min. Further, the selectivity index for Ga over As was 17.2 for the studied system. These results provide insights on the parameters influ-encing the properties of flotation collectors and provide the basis for the development of the bioion-flotation process for effective and selective separation of metal ions from low concentrated waters. These results also indicate the role of biosurfactants as a promising green flotation reagent.

Keywords: biosurfactant; flotation reagent; gallium; rhamnolipid; ion flotation

  • Lecture (Conference)
    The 24th International Biohydrometallurgy Symposium 2022, 20.-23.11.2022, Perth, Australia

Permalink: https://www.hzdr.de/publications/Publ-35874
Publ.-Id: 35874


Data-Driven Design of Two-Dimensional Non-van der Waals Materials

Friedrich, R.; Ghorbani-Asl, M.; Curtarolo, S.; Krasheninnikov, A. V.

Two-dimensional (2D) materials are traditionally associated with the
sheets forming bulk layered compounds bonded by weak van der Waals
(vdW) forces. The weak inter-layer interaction leads to a natural structural
separation of the 2D subunits in the crystals, giving rise to the
possibility of mechanical and liquid-phase exfoliation as well as enabling
the formulation of exfoliability descriptors.
The unexpected experimental realization of non-vdW 2D compounds,
for which the previously formulated descriptors are not
applicable, opened up a new direction in the research on 2D systems
[1]. Here, we present our recent data-driven search for representatives
of this novel materials class [2]. By screening the AFLOW database
according to structural prototypes, 28 potentially synthesizable candidates
are outlined. The oxidation state of the surface cations is
found to regulate the exfoliation energy with low oxidation numbers
giving rise to weak bonding — thus providing an enabling descriptor
to obtain novel 2D materials. The candidates showcase a diverse
spectrum of appealing electronic, optical and magnetic features.
[1] A. Puthirath Balan et al., Nat. Nanotechnol. 13, 602 (2018).
[2] R. Friedrich et al., Nano Lett. 22, 989 (2022).

Related publications

  • Lecture (Conference)
    DPG Frühjahrestagung, 08.09.2022, Regensburg, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35873
Publ.-Id: 35873


Automated Enthalpy Corrections for Materials Design of Ionic Systems: AFLOW-CCE

Friedrich, R.; Esters, M.; Oses, C.; Ki, S.; Brenner, M. J.; Hicks, D.; Mehl, M. J.; Toher, C.; Curtarolo, S.

Materials databases such as AFLOW [1] leverage ab initio calculations
for autonomous materials design. The predictive power critically relies
on accurate formation enthalpies — quantifying the thermodynamic
stability of a system. For ionic materials such as oxides and nitrides,
standard DFT leads to errors of several hundred meV/atom [2,3].
We have recently developed the "coordination corrected enthalpies"
(CCE) method yielding highly accurate room temperature formation
enthalpies with mean absolute errors down to 27 meV/atom [3]. Here,
we introduce AFLOW-CCE [4] — our implementation of CCE into
the AFLOW framework. It provides a tool where users can input
a structure file and receive the CCE corrections, or even the CCE
formation enthalpies if pre-calculated LDA, PBE or SCAN values are
provided. The implementation features a command line tool, a web
interface, and a Python environment.
[1] S. Curtarolo et al., Comput. Mater. Sci. 58, 218 (2012).
[2] V. Stevanović et al., Phys. Rev. B 85, 115104 (2012).
[3] R. Friedrich et al., npj Comput. Mater. 5, 59 (2019).
[4] R. Friedrich et al., Phys. Rev. Mater. 5, 043803 (2021).

Related publications

  • Lecture (Conference)
    DPG Frühjahrestagung, 06.09.2022, Regensburg, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35872
Publ.-Id: 35872


Data-Driven Design of Two-Dimensional Non-van der Waals Materials

Friedrich, R.

Two-dimensional (2D) materials are traditionally associated with the sheets forming
bulk layered compounds bonded by weak van der Waals (vdW) forces with graphene
derived from bulk graphite being the most prominent example. The weak inter-layer
interaction leads to a natural structural separation of the 2D subunits in the crystals,
giving rise to the possibility of mechanical and liquid-phase exfoliation. The anisotropic
interaction also provided suitable structural criteria for the computational search for
such traditional 2D materials which predicted about 2000 exfoliable compounds [1].
However, the unexpected experimental realization of atomically thin sheets from
non-vdW bonded compounds, for which the previously formulated descriptors are
not applicable, recently opened up a new direction in the research on 2D materials
[2]. These non-vdW 2D compounds exhibit qualitatively new features due to the
unsaturated bonds at their surfaces. Here, we present our recent data-driven search
for representatives of this novel materials class [3]. By screening the AFLOW
database according to structural prototype information 28 new, potentially
synthesizable candidates are outlined. The oxidation state of the surface cations is
found to regulate the exfoliation energy with low oxidation numbers giving rise to
weak bonding – thus providing an enabling descriptor to obtain novel 2D materials.
The candidates showcase a versatile spectrum of appealing electronic, optical and
magnetic properties suggesting in particular spintronic applications.
[1] N. Mounet et al., Nat. Nanotechnol. 13, 246 (2018).
[2] A. Puthirath Balan et al., Nat. Nanotechnol. 13, 602 (2018).
[3] R. Friedrich et al. Nano Lett. 22, 989 (2022).

Related publications

  • Invited lecture (Conferences)
    CECAM Workshop Virtual Materials Design, 18.07.2022, Karlsruhe, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35871
Publ.-Id: 35871


Data-Driven Design of Two-Dimensional Non-van der Waals Materials

Friedrich, R.

Two-dimensional (2D) materials are traditionally associated with the sheets forming bulk layered
compounds bonded by weak van der Waals (vdW) forces with graphene derived from bulk
graphite being the most prominent example. The weak inter-layer interaction leads to a natural
structural separation of the 2D subunits in the crystals, giving rise to the possibility of mechanical
and liquid-phase exfoliation. The anisotropic interaction also provided suitable structural criteria
for the computational search for such traditional 2D materials which predicted about 2000
exfoliable compounds [1].
However, the unexpected experimental realization of atomically thin sheets from non-vdW
bonded compounds, for which the previously formulated descriptors are not applicable, recently
opened up a new direction in the research on 2D materials [2]. These non-vdW 2D compounds
exhibit qualitatively new features due to the unsaturated bonds at their surfaces. Here, we present
our recent data-driven search for representatives of this novel materials class [3]. By screening
the AFLOW database according to structural prototype information 28 new, potentially
synthesizable candidates are outlined. The oxidation state of the surface cations is found to
regulate the exfoliation energy with low oxidation numbers giving rise to weak bonding – thus
providing an enabling descriptor to obtain novel 2D materials. The candidates showcase a
versatile spectrum of appealing electronic, optical and magnetic properties suggesting in
particular spintronic applications.
[1] N. Mounet et al., Nat. Nanotechnol. 13, 246 (2018).
[2] A. Puthirath Balan et al., Nat. Nanotechnol. 13, 602 (2018).
[3] R. Friedrich et al., Nano Lett. 22, 989 (2022).
Acknowledgements:
The authors thank the HZDR Computing Center, HLRS, Stuttgart, Germany, and TU Dresden
Cluster “Taurus” for generous grants of CPU time. R.F. acknowledges support from the
Alexander von Humboldt foundation under the Feodor Lynen research fellowship. A.V.K. thanks
the German Research Foundation (DFG) for the support through Project KR 4866/2-1 and the
collaborative research center “Chemistry of Synthetic 2D Materials” SFB-1415-417590517.

Related publications

  • Invited lecture (Conferences)
    CASUSCON, 13.07.2022, Breslau, Polen

Permalink: https://www.hzdr.de/publications/Publ-35870
Publ.-Id: 35870


Assessing fundamental parameters of magnetic properties of actinide containing samples

Fichter, S.; Gericke, R.; Duckworth, T.; Hong, B.; März, J.; Patzschke, M.; Schmidt, M.; Stumpf, T.; Kaden, P.

A study of acinide amidinate complexes is presented with an emphasis on magnetic properties. Main method is paramagnetic NMR spectroscopy highlighting pseudo-contact shifts and minor Fermi contact contributions to the observed NMR chemical shifts. As an outlook EPR spectroscopy and upcoming SQUID magnetometry is advertised.

Keywords: actinides; magnetic properties; NMR; EPR; SQUID; PCS; FCS; amidinate

  • Poster
    Actinides revisited 2022, 21.-23.09.2022, Dresden, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35869
Publ.-Id: 35869


Resource recovery: Innovative approaches with biomolecules

Lederer, F.

The Biotechnology Division at HIF uses diverse biomolecules for their application in resource recovery. This talk gives an overview on running projects and available biomolecules.

Keywords: peptides; organic acids; biotensides; siderophores

  • Invited lecture (Conferences) (Online presentation)
    Biokolloquium, 26.04.2022, Jena, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35868
Publ.-Id: 35868


Functionalization and radiolabeling of M13 bacteriophages for PET imaging

Trommer, J.; Volesak Francova, P.; Kučka, J.; Emidio Costantini, P.; Castagnola, V.; Danielli, A.; Calvaresi, M.; Šefc, L.; Benfenati, F.; Kopka, K.; Zarschler, K.

Objectives and Introduction
Parkinson’s disease is caused by degeneration of nigro-striatal dopaminergic neurons and denervation of the target neurons in the neostriatum. The resulting disruption of dopaminergic modulation produces an imbalance between antagonistic pathways in the basal ganglia leading to rigidity, tremor, and bradykinesia [1]. One of several treatment options is the so called deep-brain-stimulation (DBS), whereby an electrode is implanted to re-equilibrate the nervous pathways and rescue the pathological imbalance. Though highly effective, DBS is linked to a very complex surgical procedure and can lead to adverse neurological effects [2,3].
The goal of this project is to enable a selective stimulation of striatal dopaminoceptive neurons from outside the brain through polymeric photovoltaic nanoparticles which are transported to the neostriatum using an engineered M13 bacteriophage as nanocarrier. These phages were chosen as a biovector since their filamentous envelop, formed by the major coat protein P8, offers a large surface area which can be modified easily. To monitor its biodistribution in the organism, the engineered bacteriophage is being with [64Cu]CuCl2 enabling PET imaging.

Methods:

Methods for analysis of the phages by TLC, HPLC and MALDI-TOF MS have been developed. To allow labeling with 64Cu, the bacteriophages were functionalized with 1,4,7‑triazacyclononane,1‑glutaric acid‑4,7-acetic acid (NODA-GA) and the conjugation reaction was analyzed by MALDI-TOF MS. The M13-NODA-GA conjugates were purified using HPLC-SEC. After labeling of the M13-NODA-GA conjugates with inhouse produced [64Cu]CuCl2 and purification by spin filtration, the radiolabeling efficiency was analyzed by radio-TLC and radio-HPLC-SEC. PET imaging was carried out in mice and scans were taken every 15 min up to 1 h after intravenous injection. The mice were sacrificed 70 min post-injection and the radioactivity accumulated in different organs was measured.

Results:

Conjugation of the NODA-GA chelator to the major capsid protein P8 of the phages was confirmed by MALDI-TOF MS. Subsequent radiolabeling of the bioconjugates was achieved with a specific activity of 17 MBq/pmol and a radiochemical purity of 98.5% was obtained as determined by radio-TLC as well as radio-HPLC-SEC. A rapid accumulation of the radiolabeled M13-NODA-GA conjugates in the murine liver was observed by PET imaging 15 min post-injection. According to ex vivo analysis, approximately 80% of the injected dose was accumulated in the liver, and smaller amounts were detected in spleen (~ 5%) and in the gastrointestinal tract (<1%).

Conclusions:

The present study shows for the first time the successful chemical modification and 64Cu-labeling of NODA-GA-functionalized M13 bacteriophages as well as their biodistribution. Furthermore, a set of analytical methods is presented allowing the assessment of bacteriophage purity, integrity as well as stability in future studies.

Acknowledgements:

The research work was financially supported by the EU Joint Programme – Neurodegenerative Disease Research (NeuroPhage, Project ID: JPND2020-568-126). The financial support (Project ID: 01ED2108) by the German Federal Ministry of Education and Research (BMBF) is gratefully acknowledged.

References:

[1] Balestrino R and Schapira A H V, Eur. J. Neurol. 2020; 27: 27–42.
[2] Stoker T B et al., Front. Neurosci. 2018; 12:693.
[3] Krack P et al., Mov. Disord., 2019; 34: 12

Keywords: Bacteriophage; M13; Copper-64; Radiolabeling; Parkinson's disease

  • Lecture (Conference)
    25th International Symposium on Radiopharmaceutical Chemistry, 22.-26.05.2023, Honolulu, Hawaii, USA

Permalink: https://www.hzdr.de/publications/Publ-35867
Publ.-Id: 35867


Dynamic Gas Injection

Herrmann-Heber, R.; Reinecke, S.; Meier, M.; Hampel, U.

The previous investigations showed that the pulsed aeration leads to higher oxygen mass transfer rates in specific cases. In narrow aeration columns positive effects could be shown for higher pulsation frequencies whereas in the DN900 column these effects were only pre-sent for higher flow rates in low frequencies. Investigations of bubble size distributions showed that the bubble size is not the only factor leading to increased oxygen mass transfer rates and that the positive effects depend on the geometry and the liquid flow behavior in the reactor. Further experiments therefore are focused on fundamental investigation the liquid flow behavior during pulsed aeration. A new experimental setup was constructed to study these hydrodynamic effects in 2D to enable a better understand of the underlying effects.

Keywords: Dynamic aeration; wastewater treatment; gas injection; pulsation

  • Article, self-published (no contribution to HZDR-Annual report)
    Forschungszentrum Rossendorf 2022
    40 Seiten
    ISSN: 2191-8708, eISSN: 2191-8716

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Permalink: https://www.hzdr.de/publications/Publ-35866
Publ.-Id: 35866


Choosing the right molar activity of an 123I-labeled irreversible inhibitor of transglutaminase 2 for quantitative expression profiling in tissues

Donat, C.; Laube, M.; Kopka, K.; Pietzsch, H.-J.; Pietzsch, J.; Löser, R.; Wodtke, R.

Objectives:

The Ca2+-dependent transamidase activity of transglutaminase 2 (TGase2) is tightly regulated in healthy cells but can be utilized by various cancer cells to support their survival and progression. Therefore, molecules targeting this enzyme are promising candidates for the functional characterization of TGase2 in tumors. Recently, we developed an 18F-labeled irreversible inhibitor and highlighted its potential as radiometric tool for the in vitro characterization of TGase2. Herein, we report on the kinetic characterization of a 123I-labeled Nε-acryloyllysine, [123I]1, and its use for quantifying the functional expression of TGase2 in tissues
Methods:
[123I]1 was synthesized as recently presented [1]. The inhibitory potency of [123I]1 by means of its kinact/KI value was determined by a radio-TLC method using recombinant human TGase2. In vitro autoradiography was performed with fresh-frozen sections (12 µm) of several organs (heart, kidney, liver, spleen, and muscle), extracted from healthy NMRI nude mice. Binding experiments with [123I]1 were conducted at 0.7 MBq/mL in MOPS buffer at pH 7.4 containing 3 mM CaCl2 and 5 mM DTT. Non-specific binding was assessed in the presence of the TGase2 inhibitor Z006. Different molar activities (Am) were adjusted by the addition of compound 1.
Results:
[123I]1 was reliably obtained in high (radio)chemical purities of >99% and radiochemical yields of 79±6% (n=8). The Am was determined to be >6 TBq/µmol and the kinact/KI value to be 10,200 M-1s-1 (±1,000). Association (Figure 1) of n.c.a. [123I]1 at 37°C over 4 h to tissue sections furnished a high binding capacity and excellent ratios of total binding (TB) to non-specific binding (NSB). However, assessment of the quantitative TGase2 expression is limited as the inhibition rate at n.c.a. level is too low to achieve complete radioligand binding. Therefore, Am values of 70, 14, 7, and 1 GBq/µmol were adjusted to increase the association rates. A value of 7 GBq/µmol appeared to be optimal based on the extent of binding and the TB/NSB ratios. Higher Am values of 70 and 14 GBq/µmol still led to incomplete reaction and thus a lower apparent TGase2 concentration. In contrast, a Am value of 1 GBq/µmol resulted in extensive self-block, as indicated by an increased NSB (Figure 1). The highest TGase2 concentration has been observed in the heart and was lowest in muscle, with values of 1.3 and 0.2 pmol/mm3, respectively. Dissociation of [123I]1 under similar conditions proved the irreversible binding to TGase2 as only a minimal amount (<10%) of total bound radioligand dissociates over 4 h.
Conclusions:
A detailed in vitro and ex vivo evaluation of the TGase2-inhibitor [123I]1 proved its applicability as radiometric tool for quantifying the functional expression of that enzyme. The observed low reaction rate of [123I]1 at high Am values was compensated by standard addition which might also have implications for the in vivo application of this compound.
Acknowledgements:
The authors thank ROTOP Radiopharmacy for continuously providing [123I]iodide. Financial support by European Regional Development Fund (EFRE) for ML, HJP and RW is gratefully acknowledged.
References:
[1] Laube et al, Nucl. Med. Biol., 2021, 96–97S, S79-S80,

  • Poster
    International Symposium of Radiopharmaceutical Sciences, 29.05.-02.06.2022, Nantes, Frankreich

Permalink: https://www.hzdr.de/publications/Publ-35865
Publ.-Id: 35865


The Impact of Nε-Acryloyllysine Piperazides on the Conformational Dynamics of Transglutaminase 2

Heerwig, A.; Kick, A.; Sommerfeld, P.; Eimermacher, S.; Hartung, F.; Laube, M.; Fischer, D.; Pietzsch, H.-J.; Pietzsch, J.; Löser, R.; Mertig, M.; Pietsch, M.; Wodtke, R.

In addition to classic functions of proteins such as acting as biocatalyst or binding partner, the conformational states of proteins and their remodeling upon stimulation needs to be considered. A prominent example that undergoes comprehensive conformational remodeling, is transglutaminase 2 (TGase 2), whose distinct conformational states are closely related to particular functions. Its involvement in various pathophysiological processes, including fibrosis and cancer, motivates the development of theranostic agents, particularly based on inhibitors that are directed towards the transamidase activity. In this context, the ability of such inhibitors to control the conformational dynamics of TGase 2 emerges as an important parameter, and methods to assess this property are in great demand. Herein, we describe the application of the switchSENSE® principle to detect conformational changes caused by three irreversibly binding Nε-acryloyllysine piperazides, which are suitable radiotracers candidates of TGase 2. The switchSENSE® technique is based on DNA levers actuated by alternating electric fields. These levers are immobilized on gold electrodes with one end, and at the other, distal end of the lever, the TGase 2 is covalently bound. A novel computational method is introduced for describing the resulting lever motion to quantify the extent of stimulated conformational TGase 2 changes. Moreover, as a complementary biophysical method, native polyacrylamide gel electrophoresis was performed under similar conditions to validate the results. Both methods prove the occurrence of an irreversible shift in the conformational equilibrium of TGase 2, caused by the binding of the three studied Nε-acryloyllysine piperazides.

Keywords: transamidase inhibitor; DNA nanolever; binding kinetics; conformational change

Permalink: https://www.hzdr.de/publications/Publ-35864
Publ.-Id: 35864


Strategies to Reduce Kidney Uptake of Radiolabeled Biomolecules

Wodtke, R.

Peptide receptor radionuclide therapy (PRRT) or radioligand therapy (RLT) represent valuable nuclear medical approaches for the treatment of tumors. It can lead to an unparalleled therapeutic success with [177Lu]Lu-DOTA-TATE1 and [177Lu]Lu-PSMA-6172 being the most striking examples, which were recently approved as Lutathera and Pluvicto, respectively. Besides stimulating the search for further targeted radiopharmaceuticals,3 there are ongoing efforts for optimizing PRRT and RLT apart from the tumor targeting itself. A non-negligible aspect for PRRT and RLT is radiation induced toxicity to healthy tissue, in particular bone marrow and kidneys but also other organs such as salivary glands in case of RLT with [177Lu]Lu-PSMA-617,4,5,6 that also limits the height of the applied activity amount. Due to the high hydrophilicity of somatostatin and PSMA ligands, their primary route of excretion proceeds via the kidney into the urine. This can be accompanied by a significant receptor-mediated reabsorption of the radiopharmaceuticals into the proximal tubular cells followed by lysosomal degradation, which ultimately result in a prolonged retention of the radiolabel and thus, a high dose exposure to the kidneys.7,8 Several nephroprotective strategies are pursued to reduce the tubular reabsorption during PRRT or RLT either by modifying the radiopharmaceutical itself or by co-injection of blocking substances.4,7 The talk will give an overview about the different strategies for reducing the renal uptake with a special emphasis on the targeting of renal brush border enzymes by the introduction of cleavable peptide linkers into targeted radiopharmaceuticals.

References:

1. Strosberg et al. Phase 3 trial of 177Lu-Dotatate for midgut neuroendocrine tumors. N. Engl. J. Med. 2017, 376, 125-135.
2. Sartor et al. Lutetium-177-PSMA-617 for metastatic castration-resistant prostate cancer. N. Engl. J. Med. 2021, 385, 1091-1103.
3. Nicolas et al. New Developments in peptide receptor radionuclide therapy. J. Nucl. Med. 2019, 60, 167-171.
4. Geenen et al. Overcoming nephrotoxicity in peptide receptor radionuclide therapy using [177Lu]Lu-DOTA-TATE for the treatment of neuroendocrine tumours. Nucl. Med. Biol. 2021, 102-103, 1-11.
5. Gallyamov et al. Renal outcomes of radioligand therapy: experience of 177lutetium-prostate-specific membrane antigen therapy in metastatic castrate-resistant prostate cancer. 2020, 13, 1049-1055.
6. Kratochwil et al. EANM procedure guidelines for radionuclide therapy with 177Lu-labelled PSMA ligands (177-PSMA-RLT). 2019, 46, 2536-2544.
7. Vegt et al. Renal toxicity of radiolabeled peptides and antibody fragments: Mechanisms, impact on radionuclide therapy, and strategies for prevention. J. Nucl. Med. 2010, 51, 1049-1058.
8. Vegt et al. Renal uptake of different radiolabelled peptides is mediated by megalin: SPECT and biodistribution studies in megalin-deficient mice. Eur. J. Nucl. Med. Mol. Imaging 2011, 38, 623-632.

  • Invited lecture (Conferences)
    35th Annual Congress of the European Association of Nuclear Medicine (EANM), 15.-19.10.2022, Barcelona, Spanien

Permalink: https://www.hzdr.de/publications/Publ-35863
Publ.-Id: 35863


Implications of albumin binding for targeted radiopharmaceuticals

Wodtke, R.

Besides optimizing the vector molecule for its interaction toward the respective target protein, a modern tool in the field of radiopharmaceutical cancer therapy is the introduction of albumin-binding moieties to modulate the pharmacokinetic properties [1]. Basically, the approach aims at increasing the time-integral uptake of radioactivity in the tumor, which consequently increases the total radiation dose delivered to the tumor and thus, might improve the therapeutic outcome. In contrast, binding to albumin goes along with a prolonged blood circulation time and thus, a higher radiation dose to healthy tissues, in particular the red bone marrow. Vector molecules of various targets, including folate receptor, prostate specific membrane antigen (PSMA), and fibroblast activation protein (FAP), were equipped with albumin-binding moieties and promising preclinical studies were reported. However, the actual implications of binding to albumin appear less or even erroneously understood. In this context, the protracted tumor uptake is an important aspect, which originates from lowering the unbound fraction of the radioligand in the blood. Moreover, considering the free drug hypothesis [2], the usually observed gain in tumor uptake requires another tumor uptake mechanism of the albumin-bound radioligand to be operational and is not a result of the prolonged blood circulation time.
Based on our own data to albumin-binding radioligands of the somatostatin receptor subtype 2 (SST2) [3], the talk will give insight into the pharmacokinetic implications of albumin binding with a special focus on the relation of the binding affinity to albumin and the resulting biodistribution of the radioligand, which is also of importance for the radiation-induced toxicity to healthy tissues.

References:

1. Brandt M et al.: Nucl. Med. Biol. 2019, 70: 46–52.
2. Smith D A, Di L, Kerns E H: Nat. Rev. Drug Discov. 2010, 9(12): 929–939.
3. Brandt F et al.: J. Med. Chem. 2022, 65(1): 710–733.

  • Invited lecture (Conferences)
    DPhG Annual Meeting 2022 ∙ “From Behring to Biotechnology – moving Pharmaceutical Sciences towards One Health”, 13.-16.09.2022, Marbug, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35862
Publ.-Id: 35862


Particle yield calculations for different target designs at Mu2e-II

Müller, S.

This publication contains configuration files for simulations using the FLUKA2021 radiation transport package for mu- and pi- yields for different production target designs for a possible Mu2e-II experiment at FNAL, US.

Keywords: FLUKA; MU2E-II

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Permalink: https://www.hzdr.de/publications/Publ-35861
Publ.-Id: 35861


Experimentos em campos magnéticos pulsados: uma ferramenta poderosa para estudar materiais multicalóricos

Salazar Mejia, C.

As instalações de campo pulsado são conhecidas pelos altos campos magnéticos que podem produzir (até 100 Tesla). Por outro lado, para aplicações em refrigeração magnética, os campos magnéticos de até 2 T entram em questão. Portanto, a realização de experimentos com campos magnéticos pulsados para estudar materiais multicalóricos parece ser, pelo menos à primeira vista, supérfluo. No Dresden High Magnetic Field Laboratory, desenvolvemos a técnica para medir diretamente a variação de temperatura da amostra sob campos aplicados que podem ir além de 50 T. A curta duração do pulso (normalmente entre 10 a alguns 100 ms) proporciona boas condições adiabáticas durante o experimento permitindo a medição direta da variação adiabática de temperatura de um material, ΔTad, sem qualquer perda de calor. Além de medir o ΔTad de nossas amostras, mostramos que os campos magnéticos pulsados são uma ferramenta poderosa para estudar e caracterizar materiais multicalóricos. O regime de campos altos permite determinar, por exemplo, o valor de saturação do efeito magnetocalórico e sua máxima extensão em temperature ou podemos induzir a transição do material em uma ampla faixa de temperatura. Efeitos irreversíveis devido à histerese, dinâmica de transição ou a dependência do protocolo de medição do efeito magnetocalórico são geralmente estudados em detalhes em nossas medições. Além disso, a possibilidade de combinar diferentes técnicas e medir simultaneamente a magnetostricção, magnetização e variações de temperatura de uma amostra dá uma visão completa das propriedades do material. Em minha palestra, apresentarei a técnica para determinar diretament o efeito magnetocalórico em campos magnéticos pulsados e mostrarei alguns exemplos de ligas de Heusler.

  • Invited lecture (Conferences) (Online presentation)
    Workshop Brasileiro em Efeitos i-Calóricos, 30.-31.03.2022, online, Brazilia

Permalink: https://www.hzdr.de/publications/Publ-35860
Publ.-Id: 35860


The Use of Magnetic Shape Memory Alloys in Multicaloric Refrigeration Cycles

Gottschall, T.

Symposium FM
State-of-the-art Research and Applications of Shape Memory Alloys

  • Invited lecture (Conferences)
    Cimtec Congress 2022 - 9th Forum on New Materials, 25.-29.06.2022, Perugia, Italien

Permalink: https://www.hzdr.de/publications/Publ-35859
Publ.-Id: 35859


Magnetocaloric materials in high fields: room temperature towards cryogenic applications

Gottschall, T.

Virtual conference contribution by invitation

  • Invited lecture (Conferences) (Online presentation)
    IMRC 2022 - International Materials Research Congress, 17.08.2022, Cancun, Mexico

Permalink: https://www.hzdr.de/publications/Publ-35858
Publ.-Id: 35858


Study on multicaloric Heusler alloys in pulsed magnetic fields

Gottschall, T.

No short version available

  • Invited lecture (Conferences)
    Calorics 2022, 12.-14.09.2022, Cambridge, United Kingdom

Permalink: https://www.hzdr.de/publications/Publ-35857
Publ.-Id: 35857


Magnetische Kühlung: Von Raumtemperatur- hin zu kryogenen Anwendungen

Gottschall, T.

Zu diesem eingeladenen Vortrag auf der Calorics 2022 (Kälte-Klima-Tag 2022) in Wien
lag keine Kurzfassung vor.

  • Invited lecture (Conferences)
    Kälte-Klima-Tag 2022, 06.10.2022, Wien, Österreich

Permalink: https://www.hzdr.de/publications/Publ-35856
Publ.-Id: 35856


Dataset for neutronics benchmark of NuScale-like core

Fridman, E.

This data set supplements the neutronics benchmark of the NuScale-like core. The data set includes spreadsheets with material compositions and the reference Serpent Monte Carlo solution. 

See Changelog.md for changes

Keywords: NuScale; SMR; benchmark; Serpent; Monte Carlo

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Permalink: https://www.hzdr.de/publications/Publ-35855
Publ.-Id: 35855


Consensus guide on CT-based prediction of stopping-power ratio using a Hounsfield look-up table

Trier Taasti, V.; Peters, N.; Bolsi, A.; Vallhagen Dahlgren, C.; Ellerbrock, M.; Gomà, C.; Góra, J.; Cambraia Lopes, P.; Rinaldi, I.; Salvo, K.; Sojat Tarp, I.; Vai, A.; Bortfeld, T.; Lomax, A.; Richter, C.; Wohlfahrt, P.

Purpose/Objective
Studies within the European Particle Therapy Network (EPTN) have shown a large variation in the
estimation of proton stopping-power ratio (SPR) from computed tomography (CT) scans across European
proton centres. To standardise the SPR prediction process, we present a step-by-step guide on the
Hounsfield look-up table (HLUT) specification process. This consensus guide was created within the ESTRO
Physics Workshop 2021 on CT in radiotherapy in a joint effort with the EPTN Work Package 5 (WP5).
Material/Methods
The HLUT specification procedure is divided into six steps (Figure 1): 1) phantom setup, 2) CT scanning, 3)
CT number extraction, 4) SPR determination, 5) HLUT specification, 6) HLUT evaluation. For each step,
considerations and recommendations are given based on literature and additional experimental
evaluations. Appropriate phantom inserts are tissue-equivalent for both X-ray and proton interactions
and are scanned in head- and body-sized phantoms to mimic different beam hardening conditions. Soft
tissue inserts can be scanned together, while bone inserts are scanned individually to avoid imaging
artefacts. CT numbers are extracted in material-specific regions-of-interest covering the inner 70% of each

phantom insert in-plane and several axial CT slices in scan direction. For an appropriate HLUT specification,
the SPR of phantom inserts is experimentally determined in proton range measurements at an energy
>200 MeV, and the SPR of tabulated human tissues is computed stoichiometrically at 100 MeV. By
including both phantom inserts and tabulated human tissues in the HLUT specification, the influence of
the respective dataset-specific uncertainties are mitigated and thus the HLUT accuracy is increased.
Piecewise linear regressions are performed between CT numbers and SPRs for four individual tissue
segments (lung, adipose, soft tissue and bone) and then connected with straight lines. A thorough but
simple validation is finally performed.
Results
The individual challenges and best practices are explained comprehensively for each step. A well-defined
strategy for specifying the connection points between the individual line segments of the HLUT is
presented. The guide was exemplarily performed on three CT scanners from different vendors, proving its
feasibility for SPR prediction on both single-energy CT scans and virtual monoenergetic CT images derived
from dual-energy CT (Figure 2).
Conclusion
A comprehensive step-by-step guide on CT-based HLUT specification is described, representing a
consensus found within the ESTRO Physics Workshop and the EPTN WP5. The presented
recommendations and examples can contribute to increase the accuracy in proton range prediction for
treatment planning in individual proton centres and, following from this, reduced inter-centre variations
in SPR prediction and thus a better comparability of treatment data between different centres for multi-
centre clinical studies.

  • Lecture (Conference)
    ESTRO 2023, 12.-16.05.2023, Vienna, Austria

Permalink: https://www.hzdr.de/publications/Publ-35854
Publ.-Id: 35854


Effects of surfactants on bubble-induced turbulence

Ma, T.; Heßenkemper, H.; Lucas, D.; Bragg, A. D.

We use experiments to explore the effect of surfactants on bubble-induced turbulence (BIT) at different scales, considering how the bubbles affect the flow kinetic energy, anisotropy and extreme events. To this end, high-resolution Particle Shadow Velocimetry measurements are carried out in a bubble column in which the flow is generated by bubble swarms rising in water for two different bubble diameters ($3$ mm $\&$ $4$ mm) and moderate gas volume fractions ($0.5\%\sim1.3\%$). To contaminate the flow, different amounts of 1-Pentanol were added to the flow, leading to different bubble shapes and surface boundary conditions. The results reveal that with increasing surfactant concentration, the BIT generated increases in strength, even though bubbles of a given size rise more slowly with surfactants. We also find that the level of anisotropy in the flow is enhanced with increasing surfactant concentration for bubbles of the same size, and that for the same surfactant concentration, smaller bubbles generate stronger anisotropy in the flow. Concerning the intermittency quantified by the normalized probability density functions of the fluid velocity increments, our results indicate that extreme values in the velocity increments become more probable with decreasing surfactant concentration for cases with smaller bubbles and low gas void fraction, while the effect of the surfactant is much weaker for cases with larger bubble and higher void fractions.

Permalink: https://www.hzdr.de/publications/Publ-35853
Publ.-Id: 35853


Advanced characterization of materials in pulsed magnetic fields

Gottschall, T.

The multicaloric effect is described by a temperature or entropy change of a material triggered by external stimuli applied or removed simultaneously or sequentially. The prerequisite for this is a material exhibiting multiple ferroic states. However, direct measurements of the effect are rarely reported. Now, for this reason, we built a measurement device allowing to determine the adiabatic temperature change in pulsed magnetic fields and, simultaneously, under the influence of a uniaxial load. We selected the all-d-metal Heusler alloy Ni–Mn–Ti–Co for our first test because of its enhanced mechanical properties and enormous magneto- and elastocaloric effects. Ni–Mn–Ti–Co was exposed to pulsed magnetic fields up to 10 T and uniaxial stresses up to 80 MPa, and the corresponding adiabatic temperature changes were measured. With our new experimental tool, we are able to better understand multicaloric materials and determine their cross-coupling responses to different stimuli.

  • Invited lecture (Conferences)
    HI-Entropy final project meeting / Pre-Kick-off Meeting HyLICAL, 29.11.2022, Oslo, Norwegen

Permalink: https://www.hzdr.de/publications/Publ-35852
Publ.-Id: 35852


Application of a hybrid multiphase CFD approach to the simulation of gas–liquid flow at a trapezoid fixed valve for distillation trays

Wiedemann, P.; Meller, R.; Schubert, M.; Hampel, U.

In the present contribution, we demonstrate the application of a hybrid multiphase CFD approach, which allows for simulating dispersed phases as well as resolved interfaces within an Eulerian framework, for the flow on distillation trays for the first time. The morphology adaptive multifield two-fluid model is exemplified for a generic tray setup with a single trapezoid fixed valve. Instead of fully resolving its geometry in the computational grid, the gas inlets are emulated by implementing mass and momentum sources that are applied to local cell zones. Different zone types in terms of volume and curtain area are tested and compared. The simulation results are verified with experimental data from a lab-scale test rig with air-water flow. Local phase fractions were measured using a conductivity sensor array. The comparison of simulated and experimental results reveals that the relevant time-averaged and transient flow characteristics can be predicted satisfactorily if at least an approximate representation of the valve's geometry in the computational grid is given. However, local differences are observed among the simulated phase distributions due to the varying cell zone volume and hence maximum intensity of injected momentum.

Keywords: distillation tray; fixed valve; morphology adaptive multifield two-fluid model; local source terms; CFD

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  • Secondary publication expected from 10.04.2024

Permalink: https://www.hzdr.de/publications/Publ-35851
Publ.-Id: 35851


Stabilization mechanism of molecular orbital crystals in IrTe2

Ritschel, T.; Stahl, Q.; Kusch, M.; Trinckauf, J.; Garbarino, G.; Svitlyk, V.; Mezouar, M.; Yang, J.; Cheong, S.-W.; Geck, J.

Doped IrTe2 is considered a platform for topological superconductivity and therefore receives currently a lot of interest. In addition, the superconductivity in these materials exists in close vicinity to electronic order and the formation of molecular orbital crystals, which we explore here by means of high-pressure single crystal x-ray diffraction in combination with density functional theory. Our crystallographic refinements provide detailed information about the structural evolution as a function of applied pressure up to 42 GPa. Using this structural information for density functional theory calculations, we show that the local multicenter bonding in IrTe2 is driven by changes in the Ir-Te-Ir bond angle. When the electronic order sets in, this bond angle decreases drastically, leading to a stabilization of a multicenter molecular orbital bond. This unusual local mechanism of bond formation in an itinerant material provides a natural explanation for the different electronic orders in IrTe2. It further illustrates the strong coupling of the electrons with the lattice and is most likely relevant for the superconductivity in this material.

Permalink: https://www.hzdr.de/publications/Publ-35850
Publ.-Id: 35850


Hyperspectral Unmixing using Convolutional Autoencoder for Metal Detection in Lithium-Ion Battery Recycling Applications

Chouhan, S.; Rasti, B.; Ghamisi, P.; Lorenz, S.; Fuchs, M.; Gloaguen, R.

Recent advancements in hyperspectral imaging systems have opened up possibilities for identifying and distinguishing materials based on their spectral characteristics, as every material has its unique spectral signature. In our work, we present a novel approach for detecting and distinguishing copper and aluminum foils present in shredded lithium-ion batteries (LIBs) using convolutional autoencoder for hyperspectral unmixing. In hyperspectral applications, unmixing is a key procedure for estimating spectral signatures of pure materials (endmembers) as well as the corresponding fractional spatial extent (abundances) of endmembers in mixed pixels of hyperspectral images (HSIs). We perform hyperspectral unmixing on a real hyperspectral dataset using a convolutional autoencoder with sparse regularization. We evaluate the performance of the autoencoder framework using VNIR (visible and near-infrared) HSI data acquired with the Specim FX10 hyperspectral sensor. Our experimental unmixing results demonstrate that convolutional autoencoder showed a significant improvement in unmixing performance compared with competing unmixing methods. To the best of our knowledge, this work is the first to implement hyperspectral unmixing using autoencoder in LIB recycling, which is highly significant for automated sorting of valuable metals in LIB recycling industrial applications.

  • Contribution to proceedings
    Workshop on Hyperspectral Image and Signal Processing : Evolution in Remote Sensing, 13.-16.09.2022, Roma, Italia
    2022 12th Workshop on Hyperspectral Imaging and Signal Processing: Evolution in Remote Sensing (WHISPERS): IEEE Xplore
  • Lecture (Conference)
    Workshop on Hyperspectral Imaging and Signal Processing: Evolution in Remote Sensing (WHISPERS), 13.-16.06.2022, Roma, Italia

Permalink: https://www.hzdr.de/publications/Publ-35849
Publ.-Id: 35849


Developing an autonomous, task-distributed drone network for the mapping of remote and isolated targets

Lorenz, S.; Booysen, R.; Madriz Diaz, Y. C.; Thiele, S. T.; Kirsch, M.; Gloaguen, R.

Uncrewed aerial vehicles (UAVs), also referred to as drones, have become a major developing branch in the field of autonomous vehicles. Lightweight, flexible, and inexpensive, UAVs can offer individual solutions for a wide range of applications. Important assets are the fast turnaround times and high customizability of UAV platforms and their respective payloads. This targeted and adapted surveying allows us to map chemical and physical properties of complex or even inaccessible terrains. Regulatory and technical barriers, however, limit the product of take-off weight and endurance for civil and research use. Common compromises are light-weight systems with high ground coverage and small payloads (e.g., small, fixed-wing drones), and heavy-duty UAV (e.g., multi-copters) with shorter flight times. The latter in turn provide the opportunity to deploy heavier, highly technological equipment to gather more information on the depicted scene.
This trade-off causes a dilemma, in particular for drone-borne material mapping with spectral imaging sensors. Light-weight systems can achieve sufficient aerial coverage within a reasonable time, however, light-weight cameras are mostly limited to uncooled systems covering the visible and near-infrared range of the electromagnetic spectrum. Such sensors allow characterization only for a limited number of materials with often low confidence. The lack of subsurface information acquired with these sensors further limits the provided data value, especially in regions with extensive vegetation or soil coverage.
Systems analyzing subsurface geophysical properties or providing enhanced spectroscopic information (e.g., by extending the detection range towards longer wavelengths) are often heavier and/or require adapted drone design and flight planning. Using such systems to cover a full prospect area at the required detail is tedious. Slow flight speeds, repeated battery changes, and a tremendous amount of data to process cause often intolerable delays. Short turnaround times, however, are key in the respective application fields, as either environmental conditions or the mission itself may offer a limited time-window for data acquisition and initial result delivery. This is a major hurdle for many potential UAV applications such as greenfield mineral exploration, search & rescue, or leak/pollution detection, where targets of interest are often remote, small-scaled and of unknown exact location.
We present an innovative concept capable of performing rapid and reliable target characterization via a domain approach. The core idea is the development of a task-distributed drone network, combining the strengths of light-weight and heavy-duty systems. As high-detail data is only acquired where it matters, long flight-times and large volumes of superfluous data can be avoided from the start. This also reduces processing time, computational requirements, as well as the impact of the survey on the environment. As a first step, we demonstrate the challenges and opportunities provided by such multi-modal, drone-based mapping in the framework of mineral exploration. In several case studies, we also showcase the added value of integrating surface (spectral imaging) and subsurface (geophysical) data for better target characterization and give an outlook on autonomous and multi-drone data acquisition for a targeted and more efficient characterization.

  • Poster (Online presentation)
    Workshop on Hyperspectral Image and Signal Processing : Evolution in Remote Sensing (WHISPERS), 13.-16.09.2022, Roma, Italia

Permalink: https://www.hzdr.de/publications/Publ-35848
Publ.-Id: 35848


Drones for Remote and Autonomous Multi-sensor Mapping in Mineral Exploration

Lorenz, S.; Madriz Diaz, Y. C.; Booysen, R.; Thiele, S. T.; Kirsch, M.; Gloaguen, R.

Uncrewed aerial vehicles (UAVs), also known as drones, have become an important branch of development in the field of innovative exploration technology. Short turnaround times, the highly adaptable nature of drone platforms, and the growing variety of sensors that can be deployed are driving increased interest in implementing drone-based mapping into mineral exploration workflows. Drone-based adaptation of technologies previously applied in airborne or ground-based campaigns now enables rapid mapping of geologic targets in unprecedented detail. The ability to objectively map topography and surface mineral composition using imaging sensors (including RGB, multi- and hyperspectral cameras) and subsurface physical properties using geophysical sensors such as magnetics and radiometrics has shown to add impressive value to conventional mapping workflows.
Regulatory and technical barriers, however, often force a difficult trade-off between sensor payload and flight time on drone-based surveys. In an applicational field, where short turnaround times are key and targets of interest are remote and difficult to access, this often results in the use of light-weight sensors and single-sensor acquisitions.
In this contribution, we demonstrate the challenges and opportunities provided by multi-modal drone-based data in the framework of mineral exploration. In several case studies, we showcase the added value of integrating surface (spectral imaging) and subsurface (geophysical) data for better target characterization. We finally give an outlook on autonomous and multi-drone data acquisition for a targeted and more efficient characterization.

  • Lecture (Conference) (Online presentation)
    SEG 2022 - Minerals for our future, 27.-30.08.2022, Denver, USA

Permalink: https://www.hzdr.de/publications/Publ-35847
Publ.-Id: 35847


Multi-sensor drones for resource characterization

Lorenz, S.; Booysen, R.; Thiele, S. T.; Madriz Diaz, Y. C.; Kirsch, M.; Gloaguen, R.

Conventional geological mapping is limited by survey size, access, complex target geometries and public acceptance. We develop drone-based mapping platforms to mitigate these challenges.
Drones provide unique platforms for lightweight sensors, allowing:

  • Rapid deployment and objective data collection
  • Accurate 3D reconstruction using photogrammetry or Lidar sensors
  • Large coverage at high spatial (or temporal) resolution
  • Safe and practical access to complex relief (e.g., cliffs, mines)
  • Mapping of the surface and subsurface
  • Poster
    74. BHT - FREIBERGER UNIVERSITÄTSFORUM, 09.06.2022, Freiberg, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35846
Publ.-Id: 35846


From Drones to Hyperclouds - Trends in non-invasive and efficient exploration technologies

Lorenz, S.

The talk gives an insight into the current trends in non-invasive and efficient exploration technologies, showcasing actual ongoing research examples on drone-based mapping, hyperspectral imaging, outcrop-sensing and drill core analysis.

  • Invited lecture (Conferences) (Online presentation)
    RSES Student Conference 2022, 05.05.2022, Canberra, Australia

Permalink: https://www.hzdr.de/publications/Publ-35845
Publ.-Id: 35845


Joint recovery of graphite and lithium metal oxides from spent Li-ion batteries by froth flotation

Salces, A. M.; Rudolph, M.; Vanderbruggen, A.

Spent lithium-ion batteries (LIBs) contain critical raw materials that needs to be recirculated in the battery supply chain. In this work, the joint recovery of cathode and anode materials by froth flotation is proposed. Flotation is a water-intensive process, additionally, the water quality affects the flotation efficiency. In prospect of water-saving strategy, the process water characteristic and the effect of process water recirculation are also investigated. In this work, a pyrolyzed black mass(< 100 μm) is used, containing 43.8% C, 2.5% Li, and 39.4% Co, Ni and Mn as metal oxide. After flotation, a graphite recovery of 95% in the O/F product and a metal recovery of 80% in U/F product are achieved. The process water characterization reveals accumulation of Li ions to a potential value, up to 2600 mg/L.

Keywords: Froth flotation; Black mass; Lithium metal oxide; Anode graphite; Lithium-ion batteries; Recycling

  • Poster
    Helmholtz Energy Young Scientists Workshop 2022, 30.-31.05.2022, Maintal, Germany

Permalink: https://www.hzdr.de/publications/Publ-35844
Publ.-Id: 35844


Lithium-ion battery recycling: Recovery of lithium from process water through ion exchange

Salces, A. M.; Kelly, N.; Vanderbruggen, A.; Rudolph, M.

In Europe, an era of battery recycling is shaping new industries as spent lithium-ion batteries (LIBs) are considered, in addition to mining, as a potential source of battery raw materials with high prospect of environmental and economic incentives. Several recycling routes are being proposed combining hydrometallurgy and pyrometallurgy techniques and with emphasis on the mechanical pre-treatment (i.e., sorting, shredding, sieving) to pre-concentrate the LIBs component into a coarse metal fraction (Fe/plastics, Al, and Cu rich) and a fine electrode powder fraction (graphite and cathode active material - CAM). During LIB recycling, particularly in wet operations, specific LIB components such as Li and F easily dissolve into the water which results to material losses. For instance, immersion of an INR18650 battery in 1L water yielded a 100 mg/L Li and 140 mg/L F concentration. Moreover, the implementation of thermal treatment to liberate the electrode powder from the metal foils causes a carbothermic reduction of CAMs creating a more soluble Li compound that can be recovered by water leaching. Recently, froth flotation of pyrolyzed black mass aiming to separate graphite and CAM revealed a rather high concentration of Li in process water of 1,000 mg/L representing a 45% Li dissolution. A concentration of 2,600 mg/L Li was also reached during water recirculation in the flotation experiment. Hence, this work aims at the recovery of lithium from process water of battery recycling processes through the ion-exchange processes. Using commercial IX resins, the preliminary result shows a recovery of ~80% Li from flotation process water can be achieved after 15-min contact time. Precipitation experiments were also performed which produced a ~94-99% purity Li2CO3 powder.

Keywords: batteryrecycling; ionexchange; Lithium; flotationprocesswater; waterrecirculation

  • Lecture (Conference)
    International Battery Production Conference 2023, 07.-08.11.2022, Braunschweig, Germany

Permalink: https://www.hzdr.de/publications/Publ-35843
Publ.-Id: 35843


Hyperspectral outcrop characterization for structural mapping

Thiele, S. T.; Kirsch, M.; Lorenz, S.; Gloaguen, R.

Digital outcrop models have become a powerful tool for detailed structural mapping (Bemis et al., 2014), as they allow geological exposures to be characterized in unprecedented detail while simultaneously mitigating access limitations that hinder conventional mapping approaches. In this contribution we present an emerging workflow that fuses digital outcrop data with high resolution ground- and UAV- based hyperspectral imaging products to better discriminate key lithological units (marker horizons) and alteration trends (Lorenz et al., 2018; Kirsch et al., 2019). In some settings, hyperspectral data allows key mineral abundances to be mapped directly to create qualitative mineral maps (e.g., Thiele et al., 2022), however for structural mapping purposes the identification of distinctive marker horizons can be sufficient (e.g., Thiele et al., 2021). We illustrate this workflow with several examples from the Iberian Pyrite Belt (Spain), where the hyperspectral data helped constrain the geometry of deformed volcanic units hosting massive sulphide mineralization. Finally, a preliminary approach for combining (hyperspectral) digital outcrop data and 3-D interpolation algorithms to derive 3-D structural models of open-pit mines is discussed.

Acknowledgements: This work was supported by the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 776487.

Bemis, S.P., Micklethwaite, S., Turner, S., James, M.R., Akciz, S., Thiele, S.T., & Ali Bangash, H. (2014): Ground-Based and UAV-Based Photogrammetry: A Multi-Scale, High-Resolution Mapping Tool for Structural Geology and Paleoseismology. Journal of Structural Geology 69 163–78. https://doi.org/10.1016/j.jsg.2014.10.007.
Kirsch, M., Lorenz, S., Zimmermann, R., Andreani, L., Tusa, L., Pospiech, S., Jackisch, R., et al. (2019): Hyperspectral Outcrop Models for Palaeoseismic Studies. The Photogrammetric Record 34, no. 168 385–407. https://doi.org/10.1111/phor.12300.
Lorenz, S., Salehi, S., Kirsch, M., Zimmermann, R., Unger, G., Sørensen, E.V., & Gloaguen, R. (2018): Radiometric Correction and 3D Integration of Long-Range Ground-Based Hyperspectral Imagery for Mineral Exploration of Vertical Outcrops. Remote Sensing 10, no. 2:176. https://doi.org/10.3390/rs10020176.
Thiele, S.T., Lorenz, S., Kirsch, M., Acosta, I.C.C., Tusa, L., Hermann, E., Möckel, R., & Gloaguen, R. (2021): Multi-Scale, Multi-Sensor Data Integration for Automated 3-D Geological Mapping Using Hylite. Ore Geology Reviews 136. https://doi.org/10.1016/j.oregeorev.2021.104252.
Thiele, S.T., Bnoulkacem, Z., Lorenz, S., Bordenave, A., Menegoni, N., Madriz, Y., Dujoncquoy, E., Gloaguen, R., & Kenter, J. (2022): Mineralogical Mapping with Accurately Corrected Shortwave Infrared Hyperspectral Data Acquired Obliquely from UAVs. Remote Sensing 14, no. 1 https://doi.org/10.3390/rs14010005.

  • Invited lecture (Conferences)
    European Society for Deformation Mechanisms, Rheology and Tectonics, 04.-07.07.2022, Catania, Italy

Permalink: https://www.hzdr.de/publications/Publ-35842
Publ.-Id: 35842


Hyperspectral mineral mapping with UAVs: challenges and opportunities for minerals exploration

Thiele, S. T.; Lorenz, S.; Booysen, R.; Madriz Diaz, Y. C.; Kirsch, M.; Gloaguen, R.

Uncrewed aerial vehicles (UAVs) have rapidly become integrated into the mining lifecycle, with applications in exploration, production and post-mining management. Although mostly used for photogrammetric surveying, a variety of additional sensors are increasingly being deployed. Of particular relevance to mineral exploration, these include geophysical instruments (e.g., magnetometers, radiometers) and imaging spectrometers (e.g., multi- and hyperspectral cameras), that can be deployed to rapidly and accurately map structure, lithology and alteration. Hyperspectral sensors are especially sensitive to subtle mineralogical changes that can guide exploration and mining operations, albeit in well exposed areas (e.g., cliffs, open-pit workings, mountains or coastal outcrops). In this contribution, we present an overview of our current workflow for collecting and correcting UAV hyperspectral data for geological applications, and outline some of the important caveats and challenges when deriving geometrically and spectrally corrected data in topographically complex environments. We emphasise the importance of three dimensional topographic data, collected using photogrammetric techniques, and highlight the potential of combined digital outcrop and hyperspectral remote sensing workflows. An open-source implementation of this workflow (hylite) is introduced, and current challenges identified. Specifically, we highlight the need for rapid, robust and easy to use tools for processing data in the field, to facilitate QAQC and optimised survey planning and targeting. Finally, we present several case studies that apply hyperspectral UAV data to advance exploration for primary and secondary raw materials.

  • Invited lecture (Conferences)
    SEG 2022 Conference: Minerals For Our Future, 27.-30.08.2022, Denver, United States of America

Permalink: https://www.hzdr.de/publications/Publ-35841
Publ.-Id: 35841


Making lasagne with spaghetti: geometric and radiometric corrections for hyperspectral data acquired obliquely from UAVs

Thiele, S. T.; Lorenz, S.; Booysen, R.; Gloaguen, R.

Cliffs present some of the most spectacular geological exposures, and can provide detailed and spatially continuous geological data for research and industry applications. However, challenging access has until recently limited our ability to get full value from these valuable outcrops. The surge in uncrewed aerial vehicle (UAV) technology has palliated some of these limitations, allowing for rapid and unprecedentedly detailed (sub-cm resolution) surveying with visible-near (VNIR) and shortwave (SWIR) infrared hyperspectral sensors. UAV-based SWIR-sensors typically use a pushbroom acquisition mode that results in significant distortions due to UAV movement. These must be corrected to derive geometrically accurate results. In this contribution we present an open-source workflow for (1) the geometric correction and back-projection of pushbroom hyperspectral data to derive dense 3-D hyperclouds; (2) removal of illumination effects to derive estimates of reflectance spectra and (3) the application of various hyperspectral mapping techniques to extract lithological and mineralogical information. This workflow is implemented in the open-source python package hylite to facilitate and encourage future research and open access science by researchers and industry.
Our approach is different to the correction workflows implemented by camera vendors (e.g., PARGE) as it directly associates points in a photogrammetric point cloud with pixels in the hyperspectral pushbroom image. The resulting mapping matrix captures the “many to many” relationship between points and pixels. For pushbroom imagery a single point can be visible from several pixels, and each pixel will contain multiple points, and that facilitates the transfer and fusion of hyperspectral data onto the geometrically accurate point cloud. This true-3D approach is essential in areas of complex relief, such as cliffs or open-pit mines, as these geometries cannot be projected onto a 2-D image plane (orthomosaic) without significant distortion and geometric errors.
Additional advantages of this approach are: (1) high resolution panchromatic data from the photogrammetric point cloud can be used to automatically correct for sensor boresight, and (2) the topographic information captured by the point cloud provides the geometric information (e.g., surface orientation and skyview factor) required to correct for illumination effects and derive reflectance spectra. The resulting reflectance hypercloud can then be analysed using a variety of methods implemented in hylite (e.g., minimum wavelength mapping, band ratio calculation or spectral unmixing) to create objective and reproducible maps of lithology or mineralogy.

  • Contribution to proceedings
    12th Workshop on Hyperspectral Image and Signal Processing: Evolution in Remote Sensing (WHISPERS), 13.-16.09.2022, Rome, Italy

Permalink: https://www.hzdr.de/publications/Publ-35840
Publ.-Id: 35840


Hydraulic Fracturing Mechanisms Leading to Self-Organization Within Dyke Swarms

Andrew, P. B.; Gunaydin, D.; Thiele, S. T.; Ar, C.

Dykes are one of the most widespread mechanisms of magma transport in the brittle crust [1]. Some reach the surface to cause eruptions, but many also propagate laterally over large distances without breaching the surface. Among the most striking and widespread examples of these are giant continental dyke swarms, thought to originate from mantle-plume driven large igneous provinces [2–4]. Individual swarms contain hundreds to thousands of individual dykes that apparently grew laterally from a common source to attain lengths on the order of hundreds to thousands of kilometers. More than 100 of these dyke swarms are known on Earth and when combined, occur more than 300 times on Earth, Venus, and Mars [5]. Structure and geochemistry have been extensively studied for both giant dyke swarms (eg [4–12]) and smaller-scale swarms associated with local magma chambers and volcanic centers (eg [9, 13–17]).

  • Book chapter
    in: Mechanics of Hydraulic Fracturing: Experiment, Model, and Monitoring, New York: John Wiley & Sons, 2023, 978-1-119-74234-0

Permalink: https://www.hzdr.de/publications/Publ-35839
Publ.-Id: 35839


Remote Capture and Quantification of Diagenetic Products: An Outcrop Example from the Lower Jurassic in Morocco

Dujoncquoy, E.; Kenter, J.; Thiele, S. T.; Bourillot, R.; Champagne, J.; Ransinangu, A.; Grellier, J.; Bordenave, A.; Gloaguen, R.

Diagenetic modification of carbonate depositional systems is a dominant process changing their pore systems away from primary texture and responsible for their challenging multi-modal and multi-scale behavior. It is these pore system characteristics that control dynamic behavior across many scales from plug – to log – to reservoir scale. One common diagenetic product in many Middle East reservoirs is dolomite and is invoked to be associated with improved storage and excess permeability. Despite these observations, reliable spatial models of dolomite distribution are rare, especially at field or seismic scale. This paper documents how the dolomite distribution across an outcrop in Morocco was captured and validated using high resolution 3D photogrammetry combined with hyperspectral acquisition. It suggested that these, “remote” attributes can be combined and not only provide spatial rules but also point to scenarios for reconstruction of timing and process of dolomitization.

  • Contribution to proceedings
    Eighth EAGE Arabian Plate Core Workshop, 28.-30.11.2022, Dhahran, Saudi Arabia
    DOI: 10.3997/2214-4609.2022627018

Permalink: https://www.hzdr.de/publications/Publ-35838
Publ.-Id: 35838


Unravelling the Deformation of Paleoproterozoic Marbles and Zn-Pb Ore Bodies by Combining 3D-Photogeology and Hyperspectral Data (Black Angel Mine, Central West Greenland)

Guarnieri, P.; Thiele, S. T.; Baker, N.; Sørensen, E. V.; Kirsch, M.; Lorenz, S.; Rosa, D.; Unger, G.; Zimmermann, R.

The Black Angel Zn-Pb ore deposit is hosted in folded Paleoproterozoic marbles of the Mârmorilik Formation. It is exposed in the southern part of the steep and inaccessible alpine terrain of the Rinkian Orogen, in central West Greenland. Drill-core data integrated with 3D-photogeology and hyperspectral imagery of the rock face allow us to identify stratigraphic units and extract structural information that contains the geological setting of this important deposit. The integrated stratigraphy distinguishes chemical/mineralogical contrast within lithologies dominated by minerals that are difficult to distinguish with the naked eye, with a similar color of dolomitic and scapolite-rich marbles and calcitic, graphite-rich marbles. These results strengthen our understanding of the deformation style in the marbles and allow a subdivision between evaporite-carbonate platform facies and carbonate slope facies. Ore formation appears to have been mainly controlled by stratigraphy, with mineralizing fluids accumulating within permeable carbonate platform facies underneath carbonate slope facies and shales as cap rock. Later, folding and shearing were responsible for the remobilization and improvement of ore grades along the axial planes of shear folds. The contact between dolomitic scapolite-rich and calcitic graphite-rich marbles probably represents a direct stratigraphic marker, recognizable in the drill-cores, to be addressed for further 3D-modeling and exploration in this area.

Related publications

Permalink: https://www.hzdr.de/publications/Publ-35837
Publ.-Id: 35837


Making space for magma fingers and sheet intrusions: the importance of intrusion tip velocities

Köpping, J.; Cruden, A. R.; Magee, C.; Thiele, S. T.; Slim, A.; Bunger, A.

Magma transport through the Earth’s crust is commonly described to occur through interconnected planar sheet intrusions such as dykes and sills, which form so called magma plumbing systems. Elongate intrusion geometries (i.e., magma fingers and segments), hereafter referred to as elements, may form during magma transport due to viscous and/or elastic instabilities at the propagating intrusion tip, and they are often observed at the outer margin of solidified sheet intrusions. Field observations, geophysical datasets, and analogue models further show that when elements grow in width, they can coalesce, indicating that planar sheet intrusions can form and grow by the amalgamation of individual elements. Previous studies suggest that the emplacement and growth of elements is accommodated by one dominating emplacement end-member process, namely: i) tensile-elastic fracturing, ii) shear failure, or iii) viscous deformation (e.g., host rock fluidisation). However, the interplay between individual end-member processes remains poorly understood. Here we present field observations of elongate magma fingers located at the SE margin of the Paleogene Shonkin Sag laccolith (Montana, USA) to assess how host rocks (Cretaceous Eagle Sandstone) deform to make space for the magma. We combine drone photogrammetry surveys with field mapping and microstructural analyses to describe and quantify host rock deformation in the vicinity of 37 magma fingers, and we conduct thermal modelling to further evaluate the conditions at which viscous deformation due to host rock fluidisation is feasible.

Our field observations show that all three proposed end-member processes accommodated the emplacement of magma fingers at the SE margin of the Shonkin Sag laccolith. Brittle deformation, shear failure, and folding of host rock mainly occurs in the compressional regime between two adjacent magma fingers, whereas host rock fluidisation and mobilisation is predominantly observed at the cross-sectional, lateral finger tips. Our photogrammetric analyses show that up to 40 % of the finger thickness is accommodated by elastic host rock uplift. Critically, this range of host rock deformation mechanisms is observed in one outcrop at metre scale, and in some cases associated with an individual magma finger. Thermal modelling of temperatures ahead of a propagating intrusion tip indicates that intrusion induced host rock fluidisation is only possible at low tip velocities of ≤ 10-5 m/s, which can vary depending on the emplacement depth, magma temperature, and the thermal diffusivity of the host rock.

Overall, we conclude that the emplacement of magma fingers at the outer margin of the Shonkin Sag laccolith was accommodated by a combination of elastic host rock uplift and both brittle and ductile host rock deformation. Based on our field observations and thermal modelling results, we suggest that intrusion tip velocities and the resulting strain rate are key parameters that control the dominating space-making mechanisms during magma emplacement. Due to the elongate geometry of elements and the resulting different strain rates at their lateral and frontal tips, we further propose that deformation mechanisms observed at lateral tips in cross sectional outcrops are likely decoupled from those at frontal tips such that they may not be equivalent.

Permalink: https://www.hzdr.de/publications/Publ-35836
Publ.-Id: 35836


Dosimetry for radiobiological in-vivo experiments at laser plasma-based proton accelerators

Reimold, M.; Assenbaum, S.; Bernert, C.; Beyreuther, E.; Brack, F.-E.; Karsch, L.; Kraft, S.; Kroll, F.; Nossula, A.; Pawelke, J.; Rehwald, M.; Schlenvoigt, H.-P.; Schramm, U.; Umlandt, M. E. P.; Zeil, K.; Ziegler, T.; Metzkes-Ng, J.

Laser plasma-based proton accelerators (LPA) can contribute to research of ultra-high dose rate radiobiology as they provide pulse dose rates unprecedented at medical proton sources. Yet, LPAs pose challenges regarding precise dosimetry due to the high pulse dose rates, but also due to the sources' lower spectral stability and pulsed operation mode. For in-vivo models, further challenges arise from the necessary small field dosimetry for volumetric dose distributions.
In this work, we present a dosimetry and beam monitoring concept for in-vivo irradiations of small target volumes with LPA protons, solving aforementioned challenges. The volumetric dose distribution in a sample (mean dose value and lateral/depth dose inhomogeneity) is provided by combining two independent dose measurements using radiochromic films (dose-rate independent) and ionization chambers (dose-rate dependent), respectively. The unique feature of the dosimetric setup is beam monitoring with a transmission time-of-flight spectrometer to quantify spectral fluctuations of the irradiating proton pulses. The resulting changes in the depth dose profile during irradiation of an in-vivo sample are hence accessible and enable pulse-resolved depth dose correction for each dose measurement.
A first successful small animal pilot study using an LPA proton source serves as a testcase for the presented dosimetry approach and proves its performance in a realistic setting.

Keywords: laser plasma-based proton acceleration; ultra-high dose rate; radiobiology

Related publications

Permalink: https://www.hzdr.de/publications/Publ-35835
Publ.-Id: 35835


Training data of a machine learning modeling framework for the air quality forecasts in the Pacific Northwest, USA.

Fan, K.; Dhammapala, R.; Harrington, K.; Lamb, B.; Lee, Y. H.

These files are the training data of a machine learning modeling framework for the air quality forecasts in the Pacific Northwest (PNW), USA.

O3.zip contains the AQS observations data of O3.

PM_FRM.zip contains the AQS data of PM2.5 using federal reference methods (FRM).

PM_nFRM.zip contains the AQS data of PM2.5 using “FRM-like” methods.

WRF_pkl.zip contains the archived WRF data for the AQS sites in the PNW.

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-35834
Publ.-Id: 35834


Effect of ISA and chloride on the uptake of niobium(V) by hardened cement paste and C-S-H phases: quantitative description and mechanistic understanding

Jo, Y.; Çevirim-Papaioannou, N.; Franke, K.; Fuss, M.; Pedersen, M.; Lothenbach, B.; de Blochouse, B.; Altmaier, M.; Gaona, X.

The uptake of niobium by hardened cement paste (HCP) a calcium silicate hydrate (C-S-H) phases was investigated with ⁹³Nb and ⁹⁵Nb (t₁/₂=35.0 days). Structural materials used in nuclear reactors as well as cements contain the naturally occurring isotope ⁹³Nb, while radioactive ⁹⁴Nb with t₁/₂=2×10⁴ years is relevant in the context of nuclear waste disposal. Strong uptake of Nb was observed for both materials, confirming that C-S-H are the main sink of Nb in cement. Isotopic exchange with ⁹³Nb in cement can play a role in the uptake of ⁹⁴Nb under repository conditions. The formation of complexes with isosaccharinic acid (ISA) decreases the Nb uptake, although sorption remains strong up to [ISA]tot=0.1 M. Chloride has a negligible effect on the uptake of Nb up to [NaCl] = 2 M. This work provides a sound basis for the quantitative description and mechanistic understanding of ⁹⁴Nb retention in L/ILW repositories.

Keywords: Niobium; Hardened cement paste (HCP); Limestone; Calcium silicate hydrate (C15 S-H) phases; Sorption

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Permalink: https://www.hzdr.de/publications/Publ-35833
Publ.-Id: 35833


Data publication: Improved calculations of mean ionization states with an average-atom model

Callow, T. J.
Researcher: Kraisler, Eli; Supervisor: Cangi, Attila

Data for our paper "Improved calculations of mean ionization states with an average-atom model" (arXiv)

For details about the data, please see the README file after unpacking the folder, and this GitHub repository.

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Permalink: https://www.hzdr.de/publications/Publ-35832
Publ.-Id: 35832


Process evaluation of scandium production and its environmental impact

Ghosh, A.; Dhiman, S.; Gupta, A.; Jain, R.

With advancement of technology and global shift toward clean energy, the need for rare-earth metalsis increasing. Scandium, a rare earth metal, has been extensively used over decades in solid oxide fuel cells and aluminum-scandium alloys that have vast evolving market in aerospace, automobiles and 3D printing. However, the market struggles to maintain the supply chain due to expensive recovery processes and absence of uniform global distribution of primary sources. Therefore, identification of alternative sources and technological advancement for scandium recovery is needed. To this context, an effort has been made to provide a list of the advances in different technologies applied in scandium recovery from diverse sources. Emphasis has been given on the improvements and up-gradation of technologies in terms of environmental impact and percentage recovery. An attempt has been made to discuss and deliver a clear representation of the challenges associated with every source for scandium recovery and major developments done in them. The environmental impact of scandium recovery and recycling has also been discussed.

Keywords: Hydrometallurgy; Leaching; Adsorption; Solvent-extraction; Crystallization; Life-cycle-analysis

Permalink: https://www.hzdr.de/publications/Publ-35831
Publ.-Id: 35831


Application of machine learning on understanding biomolecule interactions in cellular machinery

Dixit, R.; Khushal, K.; Supraja, K. V.; Singh, V.; Lederer, F.; Show, P.-L.; Awasthi, M. K.; Sharma, A.; Jain, R.

Artificial intelligence (AI) and machine learning (ML) applications have become ubiquitous in all fields of research including protein science and engineering. AI and ML are being used to not only predict the structures of the proteins but to edit the protein sequence to give them desired properties and enhance their functions. Thus, there is a need to study how these proteins are interacting with other components in the experimental setup or the human body. With the increasing interest in the above-mentioned research gaps, scientists are working on several wet-lab techniques and adding to the knowledge pool. However, this information is scattered and enormous. Hence, AI and ML come to the rescue. It can handle bulk data and organize and produce models that can make sense of the information. Therefore, the involvement of AI and ML is inevitable, and this review highlights these points.

Keywords: Protein modification; protein-solid interaction; protein-carbohydrate interaction; aptamer design; algorithims; machine learning

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  • Secondary publication expected

Permalink: https://www.hzdr.de/publications/Publ-35830
Publ.-Id: 35830


CdSexS1−x Alloyed Nanoplatelets with Continuously Tunable Blue-Green Emission

Antanovich, A.; Yang, L.; Erwin, S. C.; Martín-García, B.; Hübner, R.; Steinbach, C.; Schwarz, D.; Gaponik, N.; Lesnyak, V.

Cadmium chalcogenide nanoplatelets (NPLs) are established as promising materials for a wide variety of optoelectronic applications due to their properties surpassing in many aspects their counterpart nanocrystals (NCs) with other shapes. Most of these features arise from strong quantum confinement in the direction of thickness which can be tuned with precision down to one monolayer. However, atomic smoothness of their basal planes and hence the ability to change the NPL thickness only in discrete steps prevent precise tuning of absorption and photoluminescence spectra unlike in the case of quantum dots. Preparation of alloyed NCs provides a potential solution to this problem, but it is complicated by the different reactivities of chalcogenide sources, which becomes even more restrictive in the case of NPLs because they are more sensitive to alterations of reaction conditions. In this work, we overcome this obstacle by employing highly reactive stearoyl sulfide and selenide as chalcogen sources, which enable straightforward variation of the NPL composition and thickness by changing the ratio of chalcogen precursors and reaction temperature, respectively. Alloyed CdSexS1−x NPLs
obtained exhibit tunable absorption and photoluminescence bands covering the blue-green region from 380 to 520 nm with bright band-edge emission and quantum yields of ∼30−50% due to their relatively small lateral size enabled by a much finer control of the lateral growth.

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Permalink: https://www.hzdr.de/publications/Publ-35829
Publ.-Id: 35829


Review on Machine learning-based bioprocess optimization, monitoring, and control systems

Mondal, P. P.; Galodha, A.; Verma, V. K.; Singh, V.; Show, P. L.; Awasthi, M. K.; Lall, B.; Aness, S.; Pollmann, K.; Jain, R.

Machine Learning and Artificial intelligence are quickly becoming impending game changers for bioprocessing development. However, its true potential has not been harnessed, and real-time application is still in its interim stage to control most cognitive tasks. Hence, it is imperative to know the state of technology to identify the gaps in the knowledge. In this review, we first give an insight into the basic understanding of the machine learning domain and discuss its complexities for more comprehensive applications. Subsequently, we outline how relevant machine learning models are used to statistically and logically analyze the big datasets generated in the bioprocessing industries to control process operations. While doing so, we provide the state of technology applied in different subfields of the bioprocessing industry. Further, this review also discusses the adoption of hybrid modeling strategies for combining mechanistic models with historical data-driven machine learning models to develop new digital biotechnologies.

Keywords: Biofuel; biopharmaceuticals; water treatment; algorithms; modeling

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  • Secondary publication expected

Permalink: https://www.hzdr.de/publications/Publ-35828
Publ.-Id: 35828


Data to NEP paper

Wodtke, R.

Substratumsatzkurven NEP und PET Daten

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Permalink: https://www.hzdr.de/publications/Publ-35827
Publ.-Id: 35827


FAP directed target modules are suitable for imaging and targeted radionuclide therapy of FAP-expressing solid tumours and their microenvironment

Neuber, C.; Loureiro, L. R.; Hoffmann, L.; Kubeil, M.; Arndt, C.; Mitwasi, N.; Kegler, A.; Bergmann, R.; Feldmann, A.; Bachmann, M.

Fibroblast activation protein (FAP), mainly expressed by cancer-associated fibroblasts (CAFs) in the tumour stroma, promotes tumour growth, metastasis, and immunosuppression and, therefore, has been studied as a target for cancer diagnosis and treatment. With regard to immunotherapy, the innovative modular universal CAR (UniCAR) platform developed by our group is one of the most promising approach due to the reduced risk for e.g. on-target/off-tumour toxicities and cytokine release syndrome. Thereby, chimeric antigen receptor (CAR) T-cells (UniCAR T cells) are exclusively activated in the presence of a target module (TM) that specifically establishes the crosslinking between target cells and UniCAR T-cells. FAP specific TMs are hypothesized to be not only immunotherapeutics with increased safety but in addition to be suitable as radionuclide-based theranostic agents.
For that, low molecular weight TMs that are rapidly eliminated allowing a specific and recurrent on/off switch of UniCAR T-cell activity via TM dosing were developed by fusion of the single-chain variable fragment (scFv) of an anti-human FAP mAb to the peptide epitope E5B9 that is recognized by the UniCAR T-cells. To ease the clinical TM administration at later stages of tumour therapy and for targeted radionuclide therapy, however, TMs with extended half-life may be advantageous. Therefore, anti-FAP TMs based on the human IgG4 Fc-domain, including a mutated version, were created. All TMs were tested (i) in vitro based on naturally and artificially overexpressing 2D and 3D models and (ii) in vivo by positron emission tomography (PET) and single-photon emission tomography (SPECT) in NMRI nude mice bearing both mock transfected and FAP overexpressing HT1080 tumor xenografts.
In vitro, all TMs were proven to specifically redirect UniCAR T-cells to FAP-expressing target cells. Moreover, FAP specific TMs could be conjugated to different chelators, e.g. Bispidines, NODAGA, and CHX-A-DTPA and, afterwards, radiolabelled with either Copper-64 or Lutetium-177. PET imaging with 64Cu radiolabelled anti-FAP IgG4 TMs revealed an excellent FAP specific tracer enrichment at the tumour site already 6h p.i. After 24 to 48h p.i. tumor SUVmean increased up to 20 with almost no background. SPECT imaging with 177Lu radiolabelled anti-FAP IgG4 TMs confirmed the high FAP-dependent tumour uptake and, thereby, offers possibility for targeted radionuclide therapy.
In conclusion, we designed novel FAP specific TMs with different molecular weight that can be used for immunotherapeutic approaches using UniCAR T-cells, diagnostic imaging, and targeted radionuclide therapy and, thereby, have the potential to improve cancer treatment allowing an individualized treatment of cancer patients with increased clinical safety.

Keywords: FAP; immunotherapy; PET imaging; SPECT imaging; targeted radionuclide therapy

  • Lecture (Conference)
    MoBi 2022, 15.-16.09.2022, Leipzig, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-35826
Publ.-Id: 35826


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