Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

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29685 Publications
Agile Software Development using GitLab and GitLab CI
Juckeland, G.ORC; Frust, T.ORC
This talk presents how the GitLab Community Edition installation at HZDR is used to map components of agile programming and also motivates why most scientific programming is agile.
  • Lecture (Conference)
    SEI-Tagung 2018, 16.-18.04.2018, Dresden, Deutschland

Publ.-Id: 27373 - Permalink

Superior electrical conduction of a water repelling 3D interconnected nano-network
Dhal, S.; Das, P.; Rajbhar, M. K.; Chatterjee, S.; Möller, W.; Chatterjee, S.; Ramgir, N.
A three-dimensional (3D) network of interconnected nanowires of functional materials possesses huge potential for device fabrication since it hinders sluggish interfacial charge carrier transport owing to reduced contact resistance. In the present work, the formation of a highly porous 3D interconnected nano-network by Na+ ion irradiation is demonstrated. The mechanism of solid junction formation at very low energy is established using the results obtained from TRI3DYN computer simulation studies. The formation of a 3D interconnected network resulted in a significant improvement in the electrical conduction as compared to that observed for the pristine nanotube mesh. Further, contact angle measurement shows a transition from "superhydrophilic" nature, as observed for pristine nanotubes, to "superhydrophobic" nature for the 3D nano-network. The superhydrophobicity of the 3D nano-network is expected to find application in miniaturized electronic devices, wherein water condensation and related effects such as short-circuits and erroneous signal output can be significantly minimized.

Publ.-Id: 27370 - Permalink

Shibboleth-Authenticator for Invenio
Frust, T.ORC

The shibboleth-authenticator module for Invenio provides web browser single sign-on via the SAML protocol. It is based on the python3-saml module and supports the usage of multiple identity providers at the same time.

Related publications
Invenio Shibboleth-Authenticator (Id 26045) is identical to this publication
  • Software in the HZDR data repository RODARE
    Publication date: 2018-04-18
    DOI: 10.14278/rodare.13
    License: GPL-3.0


Publ.-Id: 27360 - Permalink

Liquid metal batteries - activities at the Helmholtz-Zentrum Dresden - Rossendorf
Weier, T.; Horstmann, G. M.; Landgraf, S.; Nimtz, M.; Stefani, F.; Weber, N.
The talk will provide an overview of the liquid metal battery (LMB) related activities at Helmholtz-Zentrum Dresden - Rossendorf (HZDR) with a focus on magnetohydrodynamic aspects of future large scale LMBs. High current densities in the range of 4 up to 130 kA/m-2, as typical for LMBs, together with cells of large cross section will result in substantial currents accompanied by considerable magnetic fields. Thus electromagnetically driven flows and instabilities should be of concern for large enough installations, especially when the thin electrolyte layers necessitated by the limited open circuit voltages are taken into account. Beneficial effects of mild electromagnetically driven flows are to be expected for the cathodes were mixing should improve cell performance.
Keywords: liquid metal batteries, magnetohydrodynamics, Tayler instability, sloshing
  • Lecture (others)
    Seminar, 12.04.2018, Cambridge, United Kingdom

Publ.-Id: 27354 - Permalink

Liquid metal batteries - stationary storage for fluctuating renewable energy sources
Weier, T.; Horstmann, G. M.; Landgraf, S.; Nimtz, M.; Stefani, F.; Weber, N.
Liquid metal batteries are introduced as a potential means to future economic large-scale electricity storage indispensable for energy systems with high penetration of fluctuating sources. The talk will concentrate on the role of electrodynamics and fluid mechanics in the design of large single cells, discussing a few instability mechanisms that should be taken into account.
Keywords: liquid metal batteries, magnetohydrodynamics, instabilities
  • Invited lecture (Conferences)
    Battery Application and Energy Storage, 11.04.2018, London, United Kingdom

Publ.-Id: 27353 - Permalink

Influence of thin film morphology and stacking sequence on Ni-catalyzed graphitization of thin amorphous carbon films
Janke, D.; Wenisch, R.; Munnik, F.; Julin, J.; Hübner, R.; Gemming, S.; Rafaja, D.; Krause, M.
Metal-induced crystallization with layer exchange (MIC w LE) reduces the crystallization temperature of group 14 elements significantly. This is especially interesting for device fabrication on substrates with limited thermal stability. In this contribution, MIC w LE is applied on Ni and C thin film stacks with different stacking sequences. The influence of the thin film morphology and stacking on the layer exchange degree αLE and the graphitic ordering is studied comprehensively in situ and ex situ.
During annealing of the thin films at up to 700 °C, film morphology and stacking sequence had a significant impact on αLE, showing an incomplete LE for the C/Ni stack. The highest αLE of 96%, determined by RBS and ERDA, was achieved for the smoothest samples and Ni/C stacking sequence. Raman spectroscopy and TEM demonstrated the formation of 2D crystalline carbon structures independently of the stacking sequence, while the degree of graphitic ordering increased with decreasing surface roughness. The simultaneous occurrence of LE and graphitization has been demonstrated in situ by RBS and Raman, giving insights into mechanism responsible for carbon crystallization in this system.
Keywords: metal-induced crystallization, layer exchange, amorphous carbon, Rutherford backscattering spectrometry, Raman spectroscopy, elastic recoil detection
  • Poster
    International Winterschool on Electronic Properties of Novel Materials, 17.-24.03.2018, Kirchberg in Tirol, Österreich

Publ.-Id: 27337 - Permalink

Data set to illustrate advanced process-synchronized computed tomography for the investigation of periodic processes
Bieberle, A.; Neumann, M.

This data set contains raw data and data read-in routines used for the publication:
"Advanced process-synchronized computed tomography for the investigation of periodic processes"

Object of investigation: A centrifugal pump that impeller rotates at 1480 rpm and that is operated in gas-liquid two phase flow.
Used CT imaging system: HireCT (high resolution gamma-ray computed tomography) scanner of the HZDR

Keywords: Tomographic imaging, synchronized data acquisition, multiphase flow, centrifugal pump
  • Reseach data in the HZDR data repository RODARE
    Publication date: 2018-04-12
    DOI: 10.14278/rodare.7
    License: CC-BY-4.0


Publ.-Id: 27335 - Permalink

Fabrication of Y128-and Y36-cut lithium niobate single-crystalline thin films by crystal-ion-slicing technique
Shuai, Y.; Gong, C.; Bai, X.; Wu, C.; Luo, W.; Böttger, R.; Zhou, S.; Tian, B.; Zhang, W.
Y128- and Y36-cut single-crystalline lithium niobate (LN) thin films are fabricated by the crystal-ion-slicing (CIS) technique onto LN substrates. The conditions for the successful exfoliation of submicron-thick LN thin films are independent of the wafer orientation used in the present work. Wafer bonding using benzocyclobutene (BCB) is adopted to transfer LN thin films onto substrates, instead of the generally used hydrophilic bonding, which does not need a strict surface polishing process before the bonding. A noncontact polishing method involving low-energy Ar+ irradiation is adopted to treat the sliced LN thin films. The atomic force microscopy result shows that the surface roughness of the LN thin film is reduced from 10.6 to 6.4nm.
Keywords: Lithium niobate, Crystal-ion-slicing, ion implantation

Publ.-Id: 27334 - Permalink

Heavy doping of CdTe single crystals by Cr ion implantation
Popovych, V. D.; Böttger, R.; Heller, R.; Zhou, S.; Bester, M.; Cieniek, B.; Mroczka, R.; Lopucki, R.; Sagan, P.; Kuzma, M.
Implantation of bulk CdTe single crystals with high fluences of 500 keV Cr+ ions was performed to achieve Cr concentration above the equilibrium solubility limit of this element in CdTe lattice. The structure and composition of the implanted samples were studied using secondary ion mass spectrometry (SIMS), scanning electron microscopy (SEM), energy dispersive X-ray (EDX) analysis, X-ray diffraction (XRD) and Rutherford backscattering spectrometry (RBS) to characterize the incorporation of chromium into the host lattice and to investigate irradiation-induced damage build-up. It was found that out-diffusion of Cr atoms and sputtering of the targets alter the depth distribution and limit concentration of the projectile ions in the as-implanted samples. Appearance of crystallographically oriented, metallic α-Cr nanoparticles inside CdTe matrix was found after implantation, as well as a strong disorder at the depth far beyond the projected range of the implanted ions.
Keywords: CdTe; Ion implantation; Doping; Irradiation-induced damage; Rutherford backscattering spectrometry; Secondary ion mass spectrometry

Publ.-Id: 27333 - Permalink

Luminescence in the Visible Region from Annealed Thin ALD‐ZnO Films Implanted with Different Rare Earth Ions
Ratajczak, R.; Guziewicz, E.; Prucnal, S.; Łuka, G.; Böttger, R.; Heller, R.; Mieszczynski, C.; Wozniak, W.; Turos, A.
Epitaxial ZnO thin films grown by atomic layer deposition on GaN/Al2O3 substrates are implanted with Yb, Dy, and Pr ions to a fluence of 5 x 10^14 at cm^2 and subseq uently anneals at 800 oC using a rapid thermal annealing (RTA) system. Structural prope rties of implanted and anneale d ZnO films and the optical respo nse are evaluated by channeling Rutherford backscattering (RBS/c) and photoluminescence spectroscopy (PL), respectively. RTA leads to a partial removal of the post-implantation defects with simultaneous native defects transformation and optical activation of RE ions. It is found that two groups of defects: defects formed during implantation process and native defects, play an important role in the luminescence in the visible region. The room temperature PL spectra obtained from annealed ZnO:RE films do not show sharp PL lines from transitions within the RE 4f shell, but show near band gap emission and defect related emission, which energy emission is controlled by the RE atoms. It suggests a presence of RE-related complexes that are formed during high-temperature annealing in oxygen atmosphere. The excitonic and defect emission modified by RE ions create an optical response of the system resulting in a specific color of the emitted light.
Keywords: ZnO, ALD, Luminescence, Rare Earth Ions, Ion Implantation

Publ.-Id: 27332 - Permalink

Magnetic properties of Co/Ni grain boundaries after annealing
Coutts, C.; Arora, M.; Hübner, R.; Heinrich, B.; Girt, E.
Magnetic and microstructural properties of <111> textured Cu/Nx[Co/Ni] films are studied as a function of the number of bilayer repeats N and annealing temperature. M(H) loop measurements show that coercivity, Hc, increases with annealing temperature and that the slope of the saturation curve at Hc has a larger reduction for smaller N. An increase of the magnetic anisotropy (Ku) to saturation magnetization (Ms) ratio after annealing Nx[Co/Ni] with N < 15 only partially describes the increase to Hc. Energy-dispersive X-ray spectroscopy analyses performed in scanning transmission electron microscopy mode across cross-sections of as-deposited and annealed Cu/16x[Co/Ni] films show that Cu diffuses from the seed layer into grain boundaries of Co/Ni. Diffusion of Cu reduces exchange coupling (Hex) between the magnetic grains and explains the increase in Hc. Additionally, the difference in the slope of the M(H) curves at Hc between the thick (N = 16) and thin (N = 4) magnetic multilayers is due to Cu diffusion more effectively decoupling magnetic grains in the thinner multilayer.

Publ.-Id: 27327 - Permalink

Bubble column with internals: Comparative hydrodynamic analysis of narrow and pilot-scale columns
Möller, F.; Kipping, R.; Hampel, U.; Schubert, M.
Bubble columns are widely applied reactors in the chemical process industry due to their excellent heat and mass transfer properties as well as their simple design and easy manufacturing without any moving part. Fischer-Tropsch and methanol syntheses are typical processes carried out in such columns. Most of the involved reactions are highly exothermic and require an efficient heat removal, for example, via internal tube bundle heat exchangers. Heat exchangers, with up to 60 m2 m-3 surface area, can be installed as dense tube bundles covering up to 60 % of the cross-sectional area, which accordingly, alter hydrodynamics, flow patterns, mixing and mass transfer significantly.
Therefore, this study aims at revealing the influence of common tube bundle layouts, i.e. triangular and square pitches, at various tube diameters at approx. 25 % cross-sectional area coverage. The studies were carried out using narrow and pilot-scale bubble columns with 100 and 400 mm diameter, respectively, operated with air and water. Ultrafast X-ray tomography as well as wire-mesh sensors were applied to study the columns’ hydrodynamics as well as the flow in individual sub-channels. In particular, holdup and bubble size distributions were measured and compared for both columns. Furthermore, it is discussed to which extend hydrodynamic parameters, such as radial holdup profiles and gas velocity profiles etc., can be utilized for scale-up purposes based on hydrodynamic similarity at both reactor scales.
  • Poster
    Jahrestreffen der ProcessNet Fachgruppen MPH, WSUE, CFD, HTT, AuW, KRI, PMT, 06.-09.03.2018, Bremen, Deutschland

Publ.-Id: 27319 - Permalink

Quantification: there is more to worry about than good scanner hardware and reliable calibration
Kotzerke, J.; van den Hoff, J.
Positron emission tomography (PET) is "an analytical imaging technology developed to use compounds labelled with positron-emitting radioisotopes as molecular probes to image and measure biochemical processes of mammalian biology in vivo" [1]. One outstanding feature of the PET technology is the ability to perform absolute quantification of regional perfusion, metabolism, and function [2]. There are clinical demands for quantification regarding description of biodistribution, dosimetry, intra- and inter-individual comparisons, and setup of age- and gender-specific (normal) databases. Notably, FDG PET allows diagnosis, differential diagnosis, assessment of prognosis, and patient stratification in malignant disease. Moreover, image guided therapy has been proven to improve tumour delineation and irradiation field definition regarding protection of normal tissue and dose escalation on tumour tissue [3]. After initial assessment, follow-up investigations describe the effect of therapy and influence therapeutic management regarding continuation or change of modality and intensification or de-escalation of therapy. In addition to qualitative description and quantification of tracer uptake or uptake changes during follow-up, more sophisticated kinetic modelling and analysis may be applied. However, reliability and significance of all derived numbers is influenced by technical factors and biological processes.

Publ.-Id: 27318 - Permalink

Intrinsic Charge Dynamics in High-Tc AFeAs (O,F) Superconductors
Charnukha, A.; Pröpper, D.; Zhigadlo, N.  D.; Naito, M.; Schmidt, M.; Wang, Z.; Deisenhofer, J.; Loidl, A.; Keimer, B.; Boris, A.  V.; Basov, D.  N.
We report the first determination of the in-plane complex optical conductivity of 1111 high-Tc superconducting iron oxypnictide single crystals PrFeAs(O,F) and thin films SmFeAs(O,F) by means of conventional and microfocused infrared spectroscopy, ellipsometry, and time-domain THz transmission spectroscopy. A strong itinerant contribution is found to exhibit a dramatic difference in coherence between the crystal and the film. Using extensive temperature-dependent measurements of THz transmission, we identify a previously undetected 2.5-meV collective mode in the optical conductivity of SmFeAs(O,F), which is strongly suppressed at Tc and experiences an anomalous T-linear softening and narrowing below T∗≈110  K≫Tc. The suppression of the infrared absorption in the superconducting state reveals a large optical superconducting gap with a similar gap ratio 2Δ/kBTc≈7 in both materials, indicating strong pairing.


Publ.-Id: 27316 - Permalink

Calorimetry techniques for ultra-intense laser-plasma experiments
Molodtsova, M.; Ferrari, A.; Laso Garcia, A.; Metzkes-Ng, J.; Irman, A.; Lutz, B.; Prencipe, I.; Sobiella, M.; Stach, D.; Weinberger, D.; Cowan, T. E.
With ultra-high intensity short pulse lasers generating plasma, new extreme states of matter can be created, and new concepts for particle acceleration, material science, and fusion energy can be explored. A critical component is the characterization of relativistic electrons that are accelerated and transported in the material of the target, generating ultra-intense bremsstrahlung.
Measuring the bremsstrahlung spectrum is a crucial aspect of plasma diagnostics. In this work it is showed how calorimetric techniques, based on longitudinally resolved measurements of energy deposition, are especially suitable for the reconstruction of the photon spectra and how electron dynamics can be studied.
Multi-layered scintillator calorimeters with different readouts are under development at Helmholtz-Zentrum Dresden-Rossendorf for this purpose. Prototypes have been tested at the ELBE facility both at the gELBE beamline with a well-known bremsstrahlung spectrum and in a laser-plasma environment at DRACO.
  • Lecture (Conference)
    DPG Spring Meeting 2018 of the Section on Atomic, Molecular, Plasma Physics and Quantum Optics (SAMOP), 05.-09.03.2018, Erlangen, Germany

Publ.-Id: 27315 - Permalink

In situ structural study of the surface complexation of lead(II) on the chemically mechanically polished hematite (1-102) surface
Qiu, C.; Majs, F.; Eng, P.; Stubbs, J.; Douglas, T.; Schmidt, M.; Trainor, T.
A structural study of the surface complexation of Pb(II) on the (View the MathML source) surface of hematite was undertaken using crystal truncation rod (CTR) X-ray diffraction measurements under in situ conditions. The sorbed Pb was found to form inner sphere (IS) complexes at two types of edge-sharing sites on the half layer termination of the hematite (View the MathML source) surface. The best fit model contains Pb in distorted trigonal pyramids with an average Pbsingle bondO bond length of 2.27(4) Å and two characteristic Pb-Fe distances of 3.19(1) Å and 3.59(1) Å. In addition, a site coverage model was developed to simulate coverage as a function of sorbate-sorbate distance. The simulation results suggest a plausible Pb-Pb distance of 5.42 Å, which is slightly larger than the diameter of Pb’s first hydration shell. This relates the best fit surface coverage of 0.59(4) Pb per unit cell at monolayer saturation to steric constraints as well as electrostatic repulsion imposed by the hydrated Pb complex. Based on the structural results we propose a stoichiometry of the surface complexation reaction of Pb(II) on the hematite (1-102) surface and use bond valence analysis to assign the protonation schemes of surface oxygens. Surface reaction stoichiometry suggests that the proton release in the course of surface complexation occurs from the Pb-bound surface O atoms at pH 5.5.
Keywords: Pb(II); Hematite; Crystal truncation rod


  • Secondary publication expected from 03.04.2019

Publ.-Id: 27312 - Permalink

Advanced Analysis of Liquid Dispersion and Gas-Liquid Mass Transfer in a Bubble Column with Dense Vertical Internals
Möller, F.; Macisaac, A.; Lau, Y. M.; Schleicher, E.; Hampel, U.; Schubert, M.
The influence of dense vertical tube bundles in a batch bubble column reactor of 100 mm diameter and 1100 mm clear liquid height on liquid dispersion and gas-liquid mass transfer was studied. In particular, the effects of different tube patterns (triangular and square pitch), tube diameters (8 and 13 mm) and bottom end designs (flat and U-tube) having a tube diameter-to-pitch ratio of approx. 1.3 were investigated.
Dispersion coefficients were determined based on conductive tracer experiments recorded via wire-mesh sensors (WMS) with up to 90 measurement points distributed in the column’s cross-section in between the tubes. The gas-liquid mass transfer coefficient was determined via fast-responding oxygen needle probes. Tube pitch and pattern were identified as the most crucial design parameters for the extent of liquid dispersion. We found that particularly the U-tube bottom end design induces large liquid circulation patterns, which enhance dispersion. The presence of internals decreases the k_l a value as a consequence of turbulence damping, which is also confirmed by lower k_l values (e.g. 0.6 × 10-3 m s-1 for the empty BCR and 0.25 × 10-3 m s-1 for the square pitch with 8 mm tubes at 0.05 m s-1 superficial gas velocity), whereas the pitch is the most decisive design parameter. The U-tube bottom end design was identified as the most beneficial configuration with respect to liquid mixing and gas-liquid mass transfer.
Keywords: Bubble column, Heat exchanger internals, Gas-liquid mass transfer, 2D dispersion model, Wire-mesh sensor

Publ.-Id: 27309 - Permalink

Organische Chemie XI - Chemie der Carbonylverbindungen
Mamat, C.
Nachdem wir uns sehr ausführlich über Verbindungen unterhalten haben, die Kohlenstoff-Kohlenstoff-Mehrfachbindungen enthalten (Alkene, Alkine, Aromaten), wollen wir zu Verbindungsklassen und funktionellen Gruppen kommen, bei denen Kohlenstoff-Heteroatom-Doppelbindungen existieren. Das sind insbesondere Aldehyde, Ketone, Carbonsäuren und deren Derivate. Im Gegensatz zu den nichtaktivierten C=C-Doppelbindungen sind diese Kohlenstoff-Heteroatom-Doppelbindungen bereits durch die Unterschiede in den EN-Werten aktiviert. Wir finden ein elektronegatives Zentrum am Heteroatom (Sauerstoff, Stickstoff oder Schwefel) und ein elektropositives Zentrum am Kohlenstoff. Somit ist die Regioselektivität bei nucleophilen bzw. elektrophilen Angriffen vorgegeben. Wenn beispielsweise Nucleophile an diese Doppelbindung angreifen, werden sie spezifisch an den Kohlenstoff gebunden, wohingegen die Elektrophile den Sauerstoff angreifen. Neben der Carbonylgruppe, in der der Sauerstoff über eine Doppelbindung gebunden ist gibt es auch carbonylanaloge Verbindungen mit Stickstoff oder Schwefel, wobei die Elektronegativitätsdifferenz und damit die Polarisierung der Doppelbindung in der Richtung O > N > S abnimmt.
  • Book (Authorship)
    Heidelberg: Springer Verlag, 2018
    0049 Seiten

Publ.-Id: 27302 - Permalink

Organische Chemie X - Aromatische Substitution
Mamat, C.
In den vergangenen Heften haben wir uns ausführlich über die Reaktionen an gesättigten und ungesättigten Kohlenstoffatomen unterhalten, wobei wir die aromatischen Vertreter geflissentlich ausgelassen haben. Außerdem haben wir geschaut, welche Effekte diese Aromaten bzw. aromatische Reste wie Phenylgruppen auf die Stabilität von Zwischenstufen wie Carbanionen, Carbokationen oder Radikalen ausüben und welche Konsequenzen sich aus diesem Einfluss dann auf die Reaktivität und /oder (Regio-)Selektivität der Derivate ergeben.
  • Book (Authorship)
    Heidelberg: Springer Verlag, 2018
    0035 Seiten

Publ.-Id: 27301 - Permalink

Organische Chemie IX - Additionsreaktionen
Mamat, C.
Additionen sind die mit Abstand wichtigsten Reaktionen von ungesättigten Verbindungen (Alkenen, Alkinen, aber auch Carbonylverbindungen). Formal handelt es sich dabei um die Umkehrung der Eliminierungsreaktionen. Additionsreaktionen können radikalisch oder ionisch verlaufen. Im Falle eines ionischen Verlaufs können wir noch zwischen einem elektrophilen oder einem nucleophilen ersten Angriff auf die Doppelbindung unterschieden. Der vierte Typ umfasst die große Gruppe der Cycloadditionen. Diese pericyclischen Reaktionen kommen ohne geladene Teilchen aus und verlaufen meist konzertiert. Somit sind vier Typen von Additionen an die Doppelbindung zu unterscheiden.
  • Book (Authorship)
    Heidelberg: Springer Verlag, 2018
    0051 Seiten

Publ.-Id: 27300 - Permalink

Organische Chemie VIII - Eliminierungen
Mamat, C.
Wir haben schon aus den Studienheften der Organischen Chemie I erfahren, dass Eliminierungsreaktionen am sp3- oder sp2-hybridisierten Kohlenstoff die Umkehrung von Additionsreaktionen sind. Sie treten damit als Konkurrenzreaktion zu den nucleophilen Substitutionen auf und führen generell zu ungesättigten Verbindungen (Alkenen oder Alkinen). Dabei müssen zwei σ-Bindungen gebrochen werden. Aus den beteiligten sp3-hybridisierten Kohlenstoffatomen werden sp2-hybridisierte gebildet und als Konsequenz daraus bilden sich nach Abspaltung aus sp2-hybridisierten Kohlenstoffatomen sp-hybridisierte, die an der jeweiligen Mehrfachbindung beteiligt sind. Neben der σ-Bindung zwischen den beteiligten Kohlenstoffatomen wird nun eine oder zwei π-Bindungen ausgebildet. Dabei entstehen kleine, stabile Moleküle wie z. B. Halogenwasserstoff (HCl, HBr), Wasser, CO2 und andere als eliminierte Nebenprodukte.
  • Book (Authorship)
    Heidelberg: Springer Verlag, 2018
    0030 Seiten

Publ.-Id: 27299 - Permalink

Organische Chemie VII - Radikalische und nucleophile aliphatische Substitution
Mamat, C.
Nachdem wir uns ausführlich mit den wichtigsten Stoffklassen und funktionellen Gruppen in der organischen Chemie beschäftigt haben, wollen wir nun im zweiten Teil noch einmal auf die Reaktionen und ihre Mechanismen schauen. Diese Mechanismen sind wichtige Werkzeuge, um zu verstehen, warum Reaktionen funktionieren oder auch nicht. Oder warum das eine Produkt gebildet wird und das andere nicht. Oftmals haben wir auch Konkurrenzsituationen, wie die Eliminierung bei der nucleophilen Substitution oder auch zwei (oder mehrere) reaktive Zentren, an denen die Reaktion prinzipiell ablaufen könnte. In solchen Situationen werden wir sehen, dass eine Steuerung möglich ist, je nachdem wie die Reaktionsbedingungen gewählt werden. Ein weiterer wichtiger Faktor wird durch die Kinetik der Reaktionen beschrieben. Sie gibt ebenfalls Auskunft darüber, ob und wie Reaktionen ablaufen. Wenn das alles nicht hilft, gibt es die Möglichkeit, funktionelle Gruppen, die nicht reagieren sollen, mit Schutzgruppen vor der Reaktion zu blockieren. Damit wird ebenfalls eine regioselektive Reaktion erreicht.
  • Book (Authorship)
    Heidelberg: Springer Verlag, 2018
    0040 Seiten

Publ.-Id: 27298 - Permalink

Charge Carrier Dynamic in Ga1-xMnxAs Studied by Resistance Noise Spectroscopy
Lonsky, M.; Teschabai–Oglu, J.; Pierz, K.; Sievers, S.; Schumacher, H. W.; Yuan, Y.; Böttger, R.; Zhou, S.; Müller, J.
We report on electronic transport measurements of the magnetic semiconductor Ga1-xMnxAs, whereby the defect landscape in various metallic thin films (x = 6%) was tuned by He-ion irradiation. Changes in the distribution of activation energies, which strongly determine the low-frequency 1/f-type resistance noise characteristics, were observed after irradiation and can be explained by deep-level traps residing in the As sublattice. Various other kinds of crystalline defects such as, for instance, Mn interstitials, which possibly form nanoscale magnetic clusters with a fluctuating spin orientation, also contribute to the 1/f noise and can give rise to random telegraph signals, which were observed in films with x = 7%. In addition, we neither find evidence for a magnetic polaron percolation nor any features in the noise near the Curie temperature.

Publ.-Id: 27295 - Permalink

Hybrid plasma wakefield acceleration: Concept & preliminary results
Kurz, T.ORC; Heinemann, T.; Knetsch, A.; Couperus, J. P.; Köhler, A.; Zarini, O.; Hidding, B.; Assmann, R.; Bussmann, M.; Osterhoff, J.; Schramm, U.; Martinez De La Ossa, A.; Irman, A.
Plasma wakefield accelerators can be driven by either a powerful laser pulse (LWFA) or a high-current charged particle beam (PWFA). We combine both acceleration methods in a staged setup to efficiently exploit the advantages of each scheme. We present preliminary results of a proof of concept-experiment at the DRACO laser facility at Helmholtz-Zentrum Dresden-Rossendorf (HZDR). The LWFA stage (1st stage) generates ultra relativistic electron beams with peak currents exceeding 20kA via self truncated inonization injection (STII) out of a 3mm super sonic dopant (He+N) gas jet. These beams are sent into the second 3mm dopant (H+He) gas jet, driving plasma wakefields in the non-linear bubble regime. Thereby, injected electrons induced by the field ionization form a second electron beam (witness) that ideally exeeds the driving bunch (driver) quality in terms of energy and brightness.
  • Lecture (Conference)
    DPG - Frühjahrstagung, 19.-23.03.2018, Würzburg, Deutschland

Publ.-Id: 27292 - Permalink

High Speed, High Resolution Imaging Spectrometers Based on pnCCDs for XRF and XRD Applications
Strüder, L.; Hartmann, R.; Holl, P.; Ihle, S.; Huth, M.; Schmidt, J.; Thamm, C.; Kanngießer, B.; Baumann, J.; Renno, A. D.ORC; Grenzer, J.; Radtke, M.; Abhoud, A.; Pietsch, U.; Soltau, H.
For many years pnCCDs have been well known as X-ray detectors for spectroscopic imaging in many fields of science: X-Ray Fluorescence analysis (XRF), X-ray Diffraction (XRD) with light sources in large accelerator facilities as well as with laboratory light sources or with X -rays from celestial sources in X-ray astronomy. A brief introduction in GEXRF (Grazing Emission XRF) measurements with a laboratory laser produced plasma source will be given, PIXE (Particle Induced X-ray Emission) measurements and D2XRF (Double Dispersive X -Ray Fluorescence) and Slicing experiments with pnCCDs coupled to polycapillary optics performed at the BESSY synchrotron will be shown. Energy - dispersive Laue diffraction with ultra - hard X-rays for the analysis of defects in metals will conclude the overview of spectroscopic X-ray imaging measurements in the field of structure and dynamics of matter. pnCCDs are radiation detectors on high resistivity 450 μm thick fully sensitive silicon [1]. They are back-illuminated devices with an ultra-thin, homogeneous radiation entrance window, enabling the proper detection of X-rays up to 30 keV with high quantum efficiency. As all pnCCDs are equipped with a fully column parallel readout, frame rates on more than 1200 frames per second are achieved, keeping the read noise level at 3 electrons (rms). Some of the key performance figures are (1) a quantum efficiency above 90% from 1 keV up to 10 keV, (2) single photon counting capability starting at only 30 eV, (3) extreme radiation hardness due to the avoidance of active MOS structures, and (4) energy resolution of 130eV (FWHM) at 6 keV and 37 eV (FWHM) at 90 eV. These properties have enabled a variety of spectacular measurements. (a) GEXRF: By combining a highly brilliant laser produced plasma (LPP) source with a scanning - free setup, grazing emission X-ray fluorescence (GEXRF) measurements in the soft X - ray range were realized [2]. The detector, a pnCCD, was operated in a single photon counting mode in order to utilize its energy dispersive properties. GEXRF profiles of the Ni - Lα line of a carbon - nickel multilayer sample, which displays a lateral (bi-)layer thickness gradient, were recorded at several positions. Simulations of theoretical profiles predicted a prominent intensity dip at emission angles between 5° and 12°, depending strongly on the bi-layer thickness of the sample (see Fig.1). This information was used to retrieve the bi - layer thickness gradient. The results are in good agreement with values obtained by X-ray reflectometry, conventional X-ray fluorescence and transmission electron microscopy measurements and serve as proof of principle for the suggested GEXRF setup. (b) PIXE: The unique properties pnCCDs, coupled to polycapillary X-ray optics, allows a fast position resolved overview over a large detection area with first results visible in real time. The maximum field of view exceeds 1 cm2 and the spatial resolution approaches a few microns when using sub-pixel algorithms by centroiding the signal charge cloud in the pixel structure [3] .
The device has been used as an X-ray detector at the PIXE beamline at the Helmholtz-Zentrum Dresden Rossendorf (see Fig. 2). In addition to the above measurements (c) D2XRF and Slicing experiments performed at the BESSY synchrotron will be presented (see Fig. 3) as well as (d) Energy Dispersive Hard X-ray Laue Diffraction measurements at the ESRF.
Keywords: pnCCD, High-Speed PIXE
  • Contribution to proceedings
    Microscopy and Microanalysis 2016, 24.07.2016, Columbus, USA
    Proceedings of Microscopy and Microanalysis 2016, 100-101
    DOI: 10.1017/S14319276

Publ.-Id: 27286 - Permalink

Experimental investigation of three-dimensional bubbly two-phase pipe flows
Neumann, M.; Bieberle, A.; Krepper, E.; Hampel, U.
Modelling gas-liquid two-phase flow is a topic of constant relevance in nuclear thermal hydraulics. Gas-disperse two-phase flows occur in e.g. fuel elements in the reactor core, in pipes and components during pressure loss, sudden reflooding or other events. Due to the deformable gas-liquid interface and the complexity of heat, mass and momentum transfer across the interface, gas-liquid two-phase flow is very difficult to model and simulate. On the device scale it is common to use Euler/Euler multi-fluid approaches for CFD simulations, which require a good number of empirical correlations as closure models. Such models are commonly derived from experiments. Validation of the correctness of predictive simulations then also requires experiments, which must be simplified to a degree to allow provision of CFD-grade experimental data but complex enough to resemble real flow situations. The latter calls especially for investigations on flow fields in more complex three-dimensional domains, which are prototypical for e.g. bends, valves, T-junctions and rod bundles.
In this contribution the experimental investigation of generic three-dimensional two-phase flows will be presented. Experiments were performed at a vertical test section at the Transient Two-Phase Flow (TOPFLOW) facility at Helmholtz-Zentrum Dresden – Rossendorf (HZDR). The test section is a pipe with an inner diameter of 54 mm and a length of 5000 mm with a flow constriction at half lengths. For the latter a ring shaped diaphragm and a half-moon shaped diaphragm have been investigated. Experiments were performed for a wide range of superficial gas and liquid velocities in the bubbly flow regime. Besides conventional measurement techniques for mass flow rates, temperatures and pressure, the ultrafast X-ray tomography scanner ROFEX for the determination of bubble dynamics, as well as a specifically adapted thermal anemometer probe for determination of liquid velocities is employed. The two-phase flow in such geometry exhibits certain important structures. In the narrow obstacle passage the flow accelerates with accordingly high shear stress being visible in large bubble deformation and break-up. Downstream a dead zone with recirculation develops and bubbles are being captured, which is associated with increased gas hold-up and bubble coalescence. The high resolution measurements allow for the first time to study the two-phase dynamics in detail and disclose velocity distributions along with gas phase and bubble size data as a function of time and space.
Keywords: two-phase flow, three-dimensional flow field, ultrafast X-ray tomography, thermal anemometry
  • Lecture (Conference)
    17th International Topical Meeting on Nuclear Reactor Thermal Hydraulics (NURETH-17), 03.-08.09.2017, Xi'an, China

Publ.-Id: 27279 - Permalink

Synthesis and radiofluorination of novel fluoren-9-one based derivatives for the imaging of α7 nicotinic acetylcholine receptor with PET
Teodoro, R.; Scheunemann, M.; Wenzel, B.; Peters, D.; Deuther-Conrad, W.; Brust, P.
By structure-activity relationship studies on the tilorone scaffold, the ‘one armed’ substituted dibenzothiophenes and the fluoren-9-ones were identified as the most potential α7 nAChR ligands. While the suitability of dibenzothiophene derivatives as PET tracers is recognized, the potential of fluoren-9-ones is insufficiently investigated. We herein report on a series of fluoren-9-one based derivatives targeting α7 nAChR with compounds 8a and 8c possessing the highest affinity and selectivity. Accordingly, with [18F]8a and [18F]8c we designed and initially evaluated the first fluoren-9-one derived α7 nAChR selective PET ligands. A future application of these radioligands is facilitated by the herein presented successful implementation of fully automated radiosynthesis.
Keywords: α7 nAChR PET Radiofluorination Fluoren-9-one Dibenzothiophenes

Publ.-Id: 27271 - Permalink

Quantitative Measurement of Interaction between Solidification and Convection in Ammonium-Chloride Solutions
Anders, S.; Noto, D.; Eckert, S.
An experimental investigation of double-diffusive convection with simultaneous crystallisation in ammonium-chloride solutions will be presented. Measurements were performed in a transparent Hele-Shaw with controlled thermal boundary conditions. The flow field of the liquid was measured by PIV. Using thermochromic liquid crystals, the temperature field inside the fluid was established. PTV was used to determine the size-evolution and the trajectories of the salt crystals. Alternating lighting methods and digital image filtering allow for simultaneous operation of PIV, PTV and temperature field measurement. This enables a quantitative study of the interplay of convection regimes and solidification processes like columnar and equiaxed crystallization, chimney-formation and remelting.
Keywords: Iron Snow, PTV, PIV, TLC, Multiphase Flow, Solidification, Double-diffusive Convection
  • Lecture (Conference)
    Symposium zur Simulation Metallurgischer Prozesse 2018, 30.01.-02.02.2018, Feuerkogel, Österreich

Publ.-Id: 27268 - Permalink

Applied Mineralogy for Resource Efficiency of Platinum Metals - Towards a Geometallurgical Model
Bachmann, K.; Menzel, P.; Tolosana-Delgado, R.; Gutzmer, J.
A geometallurgical model allows to predict parameters relevant for mineral beneficiation in a spatial domain. Therefore, we need a basic understanding of the geolocial architecture which can be provided by 3D geological models. Additionally, a tailored sample selection and characterization is crucial. This may include drill core logging data, whole rock geochemistry, modal mineralogies, micro-textures and mineral association as well as mineral chemistry data. In a next step, it is necessary to integrate the data into a spatial context and to derive process-relevant paramters. Finally, the development of domains with similar mineral beneficiation characteristics as well as geostatistical interpolation of relevant parameters onto a 3D geometry is possible.
  • Invited lecture (Conferences)
    Joint AMREP & DST-CIMERA Symposium, 14.-15.03.2018, Johannesburg, South Africa

Publ.-Id: 27266 - Permalink

Regge Trajectories of Radial Meson Excitations: Exploring the Dyson-Schwinger-- Bethe-Salpeter Approach
Greifenhagen, R.; Kämpfer, B.; Kaptari, L. P.
The combined Dyson-Schwinger and Bethe-Salpeter equations in rainbow-ladder approximation are used to search for Regge trajectories of mesons in the pseudo-scalar and vector channels. We focus on the often employed Alkofer-Watson-Weigel kernel which is known to deliver good results for the ground state meson spectra; it provides linear Regge trajectories in the JP=0− channel.

Publ.-Id: 27261 - Permalink

CMOS‐compatible controlled hyperdoping of silicon nanowires
Berencén, Y.; Prucnal, S.; Möller, W.; Hübner, R.; Rebohle, L.; Böttger, R.; Glaser, M.; Schönherr, T.; Yuan, Y.; Wang, M.; Georgiev, Y. M.; Erbe, A.; Lugstein, A.; Helm, M.; Zhou, S.; Skorupa, W.
Hyperdoping consists of the intentional introduction of deep‐level dopants into a semiconductor in excess of equilibrium concentrations. This causes a broadening of dopant energy levels into an intermediate band between the valence and the conduction bands. Recently, bulk Si hyperdoped with chalcogens or transition metals is demonstrated to be an appropriate intermediate‐band material for Si‐based short‐wavelength infrared photodetectors. Intermediate‐band nanowires can potentially be used instead of bulk materials to overcome the Shockley–Queisser limit and to improve efficiency in solar cells, but fundamental scientific questions in hyperdoping Si nanowires require experimental verification. The development of a method for obtaining controlled hyperdoping levels at the nanoscale concomitant with the electrical activation of dopants is, therefore, vital to understanding these issues. Here, this paper shows a complementary metal‐oxide‐semiconductor (CMOS)‐compatible technique based on nonequilibrium processing for the controlled doping of Si at the nanoscale with dopant concentrations several orders of magnitude greater than the equilibrium solid solubility. Through the nanoscale spatially controlled implantation of dopants, and a bottom‐up template‐assisted solid phase recrystallization of the nanowires with the use of millisecond‐flash lamp annealing, Se‐hyperdoped Si/SiO2 core/shell nanowires are formed that have a room‐temperature sub‐bandgap optoelectronic photoresponse when configured as a photoconductor device.
Keywords: Flash lamp annealing, hyperdoping, intermediate band, ion implantation, nanowires

Publ.-Id: 27251 - Permalink

Core-Shell Structuring of Pure Metallic Aerogels towards Highly Efficient Platinum Utilization for the Oxygen Reduction Reaction - Kern-Schale-Strukturierung rein metallischer Aerogele für eine hocheffiziente Nutzung von Platin für die Sauerstoffreduktion
Cai, B.; Hübner, R.; Sasaki, K.; Zhang, Y.; Su, D.; Ziegler, C.; Vukmirovic, M. B.; Rellinghaus, B.; Adzic, R. R.; Eychmüller, A.
The development of core-shell structures remains a fundamental challenge for pure metallic aerogels. Here we report the synthesis of PdxAu-Pt core-shell aerogels composed of an ultrathin Pt shell and a composition-tunable PdxAu alloy core. The universality of this strategy ensures the extension of core compositions to Pd transition-metal alloys. The core-shell aerogels exhibited largely improved Pt utilization efficiencies for the oxygen reduction reaction and their activities show a volcano-type relationship as a function of the lattice parameter of the core substrate. The maximum mass and specific activities are 5.25 A mgPt-1 and 2.53 mA cm-2, which are 18.7 and 4.1 times higher than those of Pt/C, respectively, demonstrating the superiority of the core-shell metallic aerogels. The proposed core-based activity descriptor provides a new possible strategy for the design of future core-shell electrocatalysts.
Die Entwicklung von rein metallischen Aerogelen mit Kern-Schale-Strukturen ist nach wie vor eine grundlegende Herausforderung. Hier stellen wir die Synthese von PdxAu-Pt-Kern-Schale-Aerogelen vor, welche aus einer ultradünnen Pt-Schale und einem Kern aus einer PdxAu-Legierung mit einstellbarer Zusammensetzung bestehen. Die universelle Synthesestrategie ermöglicht eine Erweiterung der Kern-Zusammensetzung hin zu Pd-Übergangsmetall-Legierungen. Die Kern-Schale-Aerogele zeigen eine stark verbesserte Nutzungseffizienz von Pt in der Sauerstoffreduktion und ihre Aktivitäten folgen einem vulkanförmigen Verlauf bezüglich der Gitterparameter des Kern-Substrats. Mit einer maximalen massenbezogenen bzw. spezifischen Aktivität von 5.25 A mgPt-1 und 2.53 mA cm-2, welche 18.7- bzw. 4.1-mal höher sind als die für Pt/C, zeigt sich die Überlegenheit dieser metallischen Kern-Schale-Aerogele. Die vorgeschlagene kernbasierte Aktivitätsabhängigkeit liefert eine neue mögliche Strategie für den Entwurf zukünftiger Kern-Schale-Elektrokatalysatoren.
Keywords: aerogels, electrocatalysis, core-shell structures, oxygen reduction reaction, sol-gel processes - Aerogele, Elektrokatalyse, Kern-Schale-Strukturen, Nanostrukturen, Sol-Gel-Prozess

Publ.-Id: 27248 - Permalink

Detecting and quantifying the relativistic Kelvin-Helmholtz instability in interstellar jets via radiation observable on Earth
Pausch, R.; Bussmann, M.; Huebl, A.; Schramm, U.; Steiniger, K.; Widera, R.; Debus, A.
We present a microscopic model of the radiation emitted during the relativistic Kelvin-Helmholtz instability (KHI) and validate our findings with particle-in-cell simulations at unprecedented spatial resolution and size that including complete far-field radiation spectra.

The KHI is expected in shear flow regions of astrophysical plasma jets, which are significant sites for particle acceleration and radiation. We demonstrate that the emitted polarized radiation can be used to identify and characterize the microscopic plasma dynamics of a KHI light-years away. We have simulated the radiation of the KHI using the particle-in-cell code PIConGPU. With this code's synthetic radiation diagnostic, based on Liénard-Wiechert potentials, quantitative predictions of the far field radiation for hundreds of observation directions and a frequency range covering 3 orders of magnitude were performed on the TITAN cluster at Oak Ridge National Laboratory. The simulation showed that the time-dependent changes in the radiation polarization and power correlate directly with the stages of the KHI. This allows identifying the linear growth phase of the KHI and quantifying its characteristic growth rate as predicted by our microscopic model.
Keywords: Kelvin Helmholtz instability, Particle-in-cell, PIConGPU, radiation
  • Lecture (Conference)
    DPG-Frühjahrstagung Würzburg, 19.-23.03.2018, Würzburg, Deutschland

Publ.-Id: 27244 - Permalink

In-situ synthetic radiation diagnostics for laser wakefield acceleration
Pausch, R.; Debus, A.; Huebl, A.; Schramm, U.; Steiniger, K.; Widera, R.; Bussmann, M.
We present recent results of LWFA simulations including in-situ radiation diagnostics performed with the particle-in-cell code PIConGPU. Our results demonstrate the power provided by synthetic radiation diagnostics to determine the laser-plasma dynamics with regard to applications in experiments.

PIConGPU is currently one of the fastest 3D3V particle-in-cell codes and provides an in-situ radiation diagnostic based on Liénard-Wiechert potentials. This synthetic diagnostic is capable of quantitatively predicting the spectrally and directionally resolved far-field radiation of billions of macro-particles by an in-situ implementation in the PIC cycle. Among other things, the code enables resolving the spatial origin and temporal evolution of the radiation, determine the polarization, quantifying both coherent and incoherent radiation simultaneously and covering a frequency range from infrared to x-rays.

The talk briefly introduces the technical background of computing the radiation in-situ on GPUs. Its main focus, however, is the characteristic radiation of LWFA that allows identifying the various stages of the laser-plasma dynamics. Possible applications of these radiation signatures in laboratory experiments will be discussed.
Keywords: Laser Wakefield Accelerator, Particle-in-cell, radiation
  • Lecture (Conference)
    DPG-Frühjahrstagung Würzburg, 19.-23.03.2018, Würzburg, Deutschland

Publ.-Id: 27243 - Permalink

The prognostic value of FMISO-PET-based synchronous tumor and lymph node hypoxia outperforms that of tumor hypoxia only in patients with advanced stage HNSSC – secondary analysis of Dresden FMISO trail
Bandurska-Luque, A.; Löck, S.; Haase, R.; Richter, C.; Zöphel, K.; Perrin, R.; Seidlitz, A.; Zschaeck, S.; Appold, S.; Krause, M.; Steinbach, J.; Kotzerke, J.; Zips, D.; Baumann, M.; Troost, E.
Purpose: Primary tumor (Tu) hypoxia based on hypoxia-PET is a known prognostic parameter for locally-advanced head-and-neck squamous cell carcinoma (HNSCC) patients. This secondary analysis of the prospective clinical trial [1] on repeat [18F]fluoromisonidazole (FMISO) PET/CT before and during radiochemotherapy (RCT) compared the prognostic value of synchronous Tu and lymph node metastases (LN) hypoxia with that of hypoxia only determined in Tu.

Methods: Forty-five LN-positive patients with 103 LNs were included in this analysis. FMISO-PETs were performed at baseline, week 1, 2 and 5 of RCT. Based on a qualitative scale, Tu and LN were independently categorized as hypoxic or normoxic, being FMISO uptake higher than or equal to background, respectively. Two prognostic parameters were defined: Tu-hypoxia (patients with a hypoxic Tu, independent of the LN oxygenation status) and synchronous Tu-and-LN-hypoxia. In fifteen patients with a large LN (n = 21) a quantitative analysis of FMISO PET was performed to validate hypoxia scale and to correlate with regional control (RC). Log-rank, uni- and multivariate Cox test were used to assess the parameters’ prognostic impact on locoregional control (LRC), RC and time to progression (TTP).

Results: Synchronous Tu-and-LN-hypoxia was a strong adverse prognostic factor for LRC and TTP at all time-points (p ≤ 0.005) whereas Tu-hypoxia only was significantly associated with poor LRC in week 2 and 5 (p ≤ 0.004) and with short TTP in week 1, 2 and 5 (p ≤ 0.043). The quantitative FMISO parameters correlated with RC. There was a significant correlation between the qualitative and quantitative FMISO parameters (R > 0.6–0.8).

Conclusions: FMISO-based synchronous hypoxia in the primary tumor and lymph node metastases holds strong prognostic information in HNSCC patients outperforming that based on primary tumor hypoxia only. Confirmation in ongoing prospective trials is intended before introducing in personalized radiation oncology.
  • Lecture (Conference)
    33. Deutscher Krebskongress 2018, 21.-24.02.2018, Berlin, Deutschland

Publ.-Id: 27241 - Permalink

Hazard statements: looking for alternatives to toxicity evaluation using LCA
Rodriguez-Garcia, G.; Braun, J.; Peters, J.; Weil, M.
Life Cycle Assessment is a methodology for the evaluation of potential hazards to the environment and to human health. It can be used for decision support when selecting materials for a product. It is a detailed method that can become very labor intensive. As alternatives, we introduce here two methodologies for ranking products and materials according to their safety: Both methods are built on two pieces of European legislation. Hazard Traffic Lights is a qualitative visual way to quickly identify potential hazards. Total Hazard Points is a quantitative method for weighting the different hazards related to a product. It is based on the method developed for the German Environmental Agency (UBA), but its scope includes all materials and hazards, rather than a selection of them. As a case study, we evaluated the 9 batteries described in the UBA study and compared our results with those presented there. In our opinion, batteries are in general terms more hazardous in the UBA study. This is due to more thorough identification of hazards –including some potentially more significant – and the inclusion of all the potential hazards of a material. Since not all the materials present in the battery were quantified, both sets of results should be considered an underestimation of the possible hazard.

Publ.-Id: 27237 - Permalink

AMS of 93 Zr: Passive absorber versus gas-filled magnet
Hain, K.ORC; Deneva, B.; Faestermann, T.; Fimiani, L.; Gómez-Guzmán, J. M.; Koll, D.; Korschinek, G.; Ludwig, P.; Sergeyeva, V.; Thiollay, N.
Two different isobar separation techniques were tested for the detection of the long-lived fission product 93Zr (T1/2T1/2 = 1.64 ·· 106 a) using Accelerator Mass Spectrometry (AMS), i.e. a passive absorber and a gas-filled magnet, respectively. Both techniques were used in combination with a Time-of-Flight path for the identification of the stable neighboring isotopes 92Zr and 94Zr. The passive absorber was represented by a stack of silicon nitride foils for high flexibility regarding the thickness for optimal isobar separation. Ion beams with a large variety of energies, between 80 and 180 MeV, were provided for this experiment by the tandem accelerator at the Maier-Leibnitz Laboratory in Garching, Germany. With these beams, the stopping powers of 93Zr and 93Nb as a function of energy were determined experimentally and compared to the results obtained with the simulation program SRIM. Considerable discrepancies regarding the energy dependence of the two stopping power curves relative to each other were found. The lowest detection limit for 93Zr achieved with the passive absorber setup was 93Zr/Zr = 1 ·· 10−10. In comparison, by optimizing the gas-filled magnet set-up, 93Nb was suppressed by around six orders of magnitude and a detection limit of 93Zr/Zr = 5 ·· 10−11 was obtained. To our knowledge, these results represent the lowest detection limit achieved for 93Zr until now.
Keywords: 93Zr; AMS; Gas-filled magnet; Passive absorber


Publ.-Id: 27236 - Permalink

Results of the stationary measurements at COSMEA-I facility - CT part
Bieberle, A.; Boden, S.; Beyer, M.; Hampel, U.

At the COSMEA-I facility cross-sectional distributions of the condensated steam is measured at five different positions along a slightly inclined condensator-tube using adapted conventional CT imaging technique based on X-ray. This data set contains the reconstructed raw data of the CT imaging scans.

Keywords: Passive heat transfer; Conventional CT imaging; Reconstructed raw data of the CT imaging scan
  • Reseach data in the HZDR data repository RODARE
    Publication date: 2018-03-20
    DOI: 10.14278/rodare.3


Publ.-Id: 27228 - Permalink

Molekulare Bildgebung in der Onkologie mittels Positronen-Emissions-Tomographie
Derlin, T.; Grünwald, V.; Steinbach, J.; Wester, H.-J.; Ross, T. L.
Hintergrund: Mit der Positronenemissionstomographie (PET) steht ein Verfahren in der klinischen Bildgebung zur Verfügung, dass bei Durchführung als Hybridverfahren mit Computertomographie (CT) oder Magnetresonanztomographie (MRT) die simultane Erfassung anatomischer und molekularer Informationen ermöglicht. Die PET besitzt eine hohe Sensitivität zur Detektion von Tumormanifestationen. Unterschiedliche Radiopharmaka dienen der Charakterisierung verschiedener Stoffwechselprozesse oder der Analyse der Expression von Rezeptoren, Enzymen und weiteren molekularen Zielstrukturen.
Methode: Selektive Literaturrecherche in PubMed unter Bezug auf nationale und internationale Leitlinien sowie systematische Übersichtsarbeiten und Metaanalysen.
Ergebnisse: Etablierte PET Radiopharmaka wie 2-[18F]Fluor-2-desoxyglukose ([18F]FDG) erlauben die Darstellung physiologischer Prozesse auf molekularer Ebene und können entscheidende Informationen für die klinische Versorgung liefern. Für die PET stehen in zunehmendem Umfang neben gut erforschten und evaluierten auch neuere Radiopharmaka zur nicht-invasiven Phänotypisierung von Tumorerkrankungen zur Verfügung, beispielsweise zur Analyse der Expression des prostataspezifischen Membranantigens (PSMA) oder von Chemokinrezeptoren (z.B. CXCR4) auf Tumorzellen.
Schlussfolgerung: Die PET stellt einen wichtigen Bestandteil diagnostischer Algorithmen in der Onkologie dar, kann die Präzision der Diagnostik verbessern und helfen, die Therapie zu individualisieren. Eine zunehmende Anzahl an PET Radiopharmaka erweitert die verfügbaren Bildgebungsoptionen. Viele Radiopharmaka erlauben neben der nicht-invasiven Analyse der Expression therapeutisch relevanter
Zielstrukturen auch eine nachfolgende zielgerichtete Radionuklidtherapie.

Publ.-Id: 27227 - Permalink

Experimental Signals for Broxen Axial Symmetry in Excited Heavy Nuclei From The Valley of Stability
Grosse, E.; Junghans, A. R.
An increasing number of experimental data indicates the breaking of axial symmetry in many heavy nuclei already in the valley of stability:
Multiple Coulomb excitation analysed in a rotation invariant way, gamma transition rates and energies in odd nuclei, mass predictions, the splitting of Giant Resonances (GR), the collective enhancement of nuclear level densities and Maxwellian averaged neutron capture cross sections. For the interpretation of these experimental observations, the axial symmetry breaking shows up in nearly all heavy nuclei as predicted by Hartree–Fock–Bogoliubov (HFB) calculations; this indicates a nuclear Jahn–Teller effect.
We show that nearly no parameters remain free to be adjusted by separate fitting to level density or giant resonance data, if advance information on nuclear deformations, radii etc. are taken from such calculations with the force parameters already fixed. The data analysis and interpretation have to include the quantum mechanical requirement of zero point oscillations and the distinction between static vs. dynamic symmetry breaking has to be regarded.
  • Open Access LogoContribution to proceedings
    XXIV Nuclear Physics Workshop “Marie and Pierre Curie”, Kazimierz Dolny, Poland, September 20–24, 2017., 20.-24.09.2017, Kazimierz Dolny, Polen
    Acta Physica Polonica B, Vol. 11, No. 1-37
    DOI: 10.5506/APhysPolBSupp.11.37

Publ.-Id: 27226 - Permalink

Diffusion of oxygen in bcc Fe under the influence of other foreign atoms
Wang, X.; Posselt, M.; Faßbender, J.
First-principle calculations and kinetic Monte Carlo simulations are applied to investigate the diffusion of oxygen in bcc Fe under the influence of other foreign atoms, such as Al, Si, P, S, Ti,, Cr, Mn, Ni, Y, and Mo. In the first part of this work jumps of oxygen in pure bcc Fe, between first-, second-, and third-neighbor octahedral interstitial sites were investigated by DFT. It is found that a second-neighbor jump consists of two consecutive first-neighbor jumps and that the barrier of the third-neighbor jump is too high to be relevant. In the second part DFT was applied to determine the modified migration barriers, i.e. for the oxygen jump between the first and the second neighbor of a foreign atom, etc. It is found that Si, P, Ni and Mo influence the migration barriers of oxygen only slightly. Al and Cr cause moderate changes, while S, Ti, and Y lead to strong modifications. With the exception of Y the migration paths are first-neighbor jumps between (modified) octahedral sites with (modified) tetrahedral sites as saddle points. Y changes some migration paths considerably. Using the migration barriers calculated by DFT the diffusion coefficient of oxygen was determined by kinetic Monte Carlo simulations considering a dilute iron alloy. In general the foreign atoms cause a reduction of the mobility of oxygen compared to that in pure bcc Fe. The strongest decrease is obtained for the foreign atoms S, Ti, and Y.
Keywords: Diffusion, oxygen, bcc Fe, Density Functional Theory, Kinetic Monte Carlo simulations
  • Poster
    DPG-Frühjahrstagung und EPS-CMD27, 11.-16.03.2018, Berlin, Deutschland

Publ.-Id: 27225 - Permalink

Structure and energetics of Y-Ti-O nanoclusters in bcc Fe
Vallinayagam, M.; Posselt, M.; Faßbender, J.
In this research project the nature of yttria-based oxide nanoclusters in a bcc Fe matrix is investigated by DFT calculations. The main goal of these studies is the better understanding of the nucleation as well as the structure and composition of the clusters.
In the first part of the work three types of structures are considered: (i) clusters consisting of parts of the bixbyite (Y2O3) or pyrochlore (Y2Ti2O7) structure embedded in bcc Fe, (ii) clusters with Y, Ti, and O on substitutional sites, and (iii) clusters with of Y, Ti, on substitutional sites and O on octahedral interstitial sites of the bcc lattice. Simulation cells containing different structures but the same composition of atoms (Fe, Y, Ti, O) are compared. It is found that the energetics of three different structure types, i.e. their total binding energy, is very similar. This modifies the statement of Barnard et al. [1] who only considered the first type of structure and concluded that this is the most favorable. Further, more stable cluster structures are constructed using another model with the nanocluster core similar to the metal monoxide structure. Also the binding energy of monomers like O, Y, Ti, and the vacancy to the cluster are studied. O and the vacancy are strongly attracted by the nanoclusters, while the interaction with metal atoms is weaker.
[1] L. Barnard et al. Acta Mater. 60 935 (2012)
Keywords: Density Functional Theory, Y-Ti-O nanoclusters, bcc Fe
  • Poster
    DPG-Frühjahrstagung und EPS-CMD27, 11.-16.03.2018, Berlin, Deustchland

Publ.-Id: 27224 - Permalink

The role of radiative de-excitation in the neutralization process of highly charged ions interacting with a single layer of graphene
Schwestka, J.; Wilhelm, R. A.ORC; Gruber, E.; Heller, R.; Kozubek, R.; Schleberger, M.; Facsko, S.; Aumayr, F.
X-ray emission of slow (<1 a.u.) highly charged Argon and Xenon ions is measured for transmission through a freestanding single layer of graphene. To discriminate against X-ray emission originating from the graphene's support grid a coincidence technique is used. X-ray emission of 75 keV Ar17+ and Ar18+ ions with either one or two K-shell vacancies is recorded. Using a windowless Bruker XFlash detector allows us to measure additionally Ar KLL and KLM Auger electrons and determine the branching ratio of radiative vs. non-radiative decay of Ar K-shell holes. Furthermore, X-ray spectra for 100 keV Xe22+-Xe35+ ions are compared, showing a broad M-line peak for all cases, where M-shell vacancies are present. All these peaks are accompanied by emission lines at still higher energies indicating the presence of a hollow atom during X-ray decay. We report a linear shift of the main M-line peak to higher energies for increasing incident charge state, i.e. increasing number of M-shell holes.
Keywords: Slow highly charged ions; Graphene; X-ray emission


  • Secondary publication expected from 01.05.2019

Publ.-Id: 27223 - Permalink

Intrinsic magnetic properties of hydrided and non-hydrided Nd5Fe17 single crystals
Karpenkov, D. Y.; Skokov, K. P.; Lyakhova, M. B.; Radulov, I. A.; Faske, T.; Skourski, Y.; Gutfleisch, O.
We report on the spontaneous magnetization Ms, the exchange stiffness constant A and the magneto-crystalline anisotropy constants K1, K2, K3 and K4 of Nd5Fe17 and Nd5Fe17H16 single crystals. Field dependencies of magnetization M(H) were measured along a, b' and c principal crystallographic directions within the temperature range of 10-600 K and magnetic fields up to 40 T. Large anisotropies of spontaneous magnetization and high-field susceptibility were revealed for both compounds. The exchange stiffness parameter A was determined using Bloch's T3/2 law. In order to provide high accuracy detection of K1(T), K2(T), K3(T) and K4(T), we used two different approaches: the modified Sucksmith-Thompson technique and the Néel's phase method.

Publ.-Id: 27220 - Permalink

Electrically pumped graphene-based Landau-level laser
Brem, S.; Wendler, F.; Winnerl, S.; Malic, E.
Graphene exhibits a nonequidistant Landau quantization with tunable Landau-level (LL) transitions in the technologically desired terahertz spectral range. Here, we present a strategy for an electrically driven terahertz laser based on Landau-quantized graphene as the gain medium. Performing microscopic modeling of the coupled electron, phonon, and photon dynamics in such a laser, we reveal that an inter-LL population inversion can be achieved resulting in the emission of coherent terahertz radiation. The presented paper provides a concrete recipe for the experimental realization of tunable graphene-based terahertz laser systems.
Keywords: graphene, Landau quantization, laser, Landau-level laser


  • Secondary publication expected

Publ.-Id: 27219 - Permalink

ThMn12-type phases for magnets with low rare-earth content: Crystal-field analysis of the full magnetization process
Tereshina, I. S.; Kostyuchenko, N. V.; Tereshina-Chitrova, E. A.; Skourski, Y.; Doerr, M.; Pelevin, I. A.; Zvezdin, A. K.; Paukov, M.; Havela, L.; Drulis, H.
Rare-earth (R)-iron alloys are a backbone of permanent magnets. Recent increase in price of rare earths has pushed the industry to seek ways to reduce the R-content in the hard magnetic materials. For this reason strong magnets with the ThMn12 type of structure came into focus. Functional properties of R(Fe,T)12 (T-element stabilizes the structure) compounds or their interstitially modified derivatives, R(Fe,T)12-X (X is an atom of hydrogen or nitrogen) are determined by the crystal-electric-field (CEF) and exchange interaction (EI) parameters. We have calculated the parameters using high-field magnetization data. We choose the ferrimagnetic Tm-containing compounds, which are most sensitive to magnetic field and demonstrate that TmFe11Ti-H reaches the ferromagnetic state in the magnetic field of 52 T. Knowledge of exact CEF and EI parameters and their variation in the compounds modified by the interstitial atoms is a cornerstone of the quest for hard magnetic materials with low rare-earth content.

Publ.-Id: 27218 - Permalink

Field-effect transistors as electrically controllable nonlinear rectifiers for the characterization of terahertz pulses
Lisauskas, A.; Ikamas, K.; Massabeau, S.; Bauer, M.; Cibiraité, D.; Matukas, J.; Mangeney, J.; Mittendorff, M.; Winnerl, S.; Krozer, V.; Roskos, H. G.
We propose to exploit rectification in field-effect transistors as an electrically controllable higher-order nonlinear phenomenon for the convenient monitoring of the temporal characteristics of THz pulses, for example, by autocorrelation measurements. This option arises because of the existence of a gate-bias-controlled super-linear response at sub-threshold operation conditions when the devices are subjected to THz radiation. We present measurements for different antenna-coupled transistor-based THz detectors (TeraFETs) employing (i) AlGaN/GaN high-electron-mobility and (ii) silicon CMOS field-effect transistors and show that the super-linear behavior in the sub-threshold bias regime is a universal phenomenon to be expected if the amplitude of the high-frequency voltage oscillations exceeds the thermal voltage. The effect is also employed as a tool for the direct determination of the speed of the intrinsic TeraFET response which allows us to avoid limitations set by the read-out circuitry. In particular, we show that the build-up time of the intrinsic rectification signal of a patch-antenna-coupled CMOS detector changes from 20 ps in the deep sub-threshold voltage regime to below12 ps in the vicinity of the threshold voltage.
Keywords: Terahertz detection, field-effect transistor, nonlinear response, autocorrelation

Publ.-Id: 27217 - Permalink

Infrared/Terahertz Spectra of the Photogalvanic Effect in (Bi,Sb)Te based Three Dimensional Topological Insulators
Plank, H.; Pernul, J.; Gebert, S.; Danilov, S. N.; König-Otto, J.; Winnerl, S.; Lanius, M.; Kampmeier, J.; Mussler, G.; Aguilera, I.; Grützmacher, D.; Ganichev, S. D.
We report on the systematic study of infrared/terahertz spectra of photocurrents in (Bi,Sb)Te based three dimensional topological insulators. We demonstrate that in a wide range of frequencies, ranging from fractions up to tens of terahertz, the photocurrent is caused by the linear photogalvanic effect (LPGE) excited in the surface states. The photocurrent spectra reveal that at low frequencies the LPGE emerges due to free carrier Drude-like absorption. The spectra allow to determine the room temperature carrier mobilities in the surface states despite the presence of thermally activated residual impurities in the material bulk. In a number of samples we observed an enhancement of the linear photogalvanic effect at frequencies between 30 and 60 THz, which is attributed to the excitation of electrons from helical surface to bulk conduction band states. Under this condition and applying oblique incidence we also observed the circular photogalvanic effect driven by the radiation helicity.
Keywords: Topological insulators, terahertz spectroscopy, photocurrents, photogalvanic effect


Publ.-Id: 27216 - Permalink

Shielding and source calculations for the new cyclotron and possible activation in the soil
Konheiser, J.; Ferrari, A.; Naumann, B.; Müller, S.
This presentation summarizes the results of the Monte Carlo simulation of the shielding calculations and estimates of the soil activation for the new cyclotron of the HZDR (Helmholtz-Zentrum Dresden-Rossendorf). The dose values were determined on base of the resulting neutron flux at the 18F production and were carried out with the Monte Carlo code MCNP6. The calculation of the soil activations was performed with FLUKA. The neutron source term was provided by manufacturer. A source check with MCNP6 and FLUKA codes, significant discrepancies were found to the manufacturer supplied data for the neutron source term. For this reason, experiments were carried out on a cyclotron in operation. The comparison confirmed the results of the MCNP/FLUKA calculations.
The estimated dose rate in the public area is about 0.035 μSv/h (28 MeV protons) and thus significantly below the reference value of 0.5 μSv/h(3). After 5 years of continuous beam operation and a subsequent decay time of 30 days, the activity concentration of the soil is about 0.34 Bq/g.
Keywords: shielding calculation, neutron source calculation, cyclotron, MCNP6, FLUKA
  • Lecture (others)
    88. Sitzung des Arbeitskreises Dosimetrie, 20.-21.03.2018, TU Dresden, Deutschland

Publ.-Id: 27215 - Permalink

Transglutaminase 2 as potential target for functional tumour imaging – development of assay methods and inhibitors for this enzyme
Wodtke, R.
Transglutaminase 2 (TGase 2) is a unique multifunctional enzyme whose best-characterised function is the crosslinking of proteins, which has implications not only in physiological but also in a variety of pathological conditions including fibrotic and neoplastic processes. In this context, it becomes more and more apparent that TGase 2 is a key player for the progression of several kinds of cancer and elevated levels of TGase 2 expression are directly correlated with poor prognostic indicators for survival, e.g. metastatic phenotype and drug resistance of the cancer cells. Consequently, this enzyme is considered as a promising target for the diagnosis and therapy of these diseases. According to the motivation to develop radiotracers for TGase 2 imaging by positron emission tomography (PET), which will provide insight into the importance of the crosslinking function as well as the targeting of that enzyme in vivo, the PhD project was focused on two different goals.
Within the first part, a reliable fluorimetric assay method was established as prerequisite for the identification and characterisation of TGase 2-reactive molecules. The assay is based on the measurement of an increase in fluorescence due to the release of a coumarine derivative upon TGase 2-catalysed hydrolysis or aminolysis of the fluorogenic acyl donor. However, the fluorogenic acyl donors known from the literature are characterised by a low solubility in water, which limits their applicability (1). Therefore, a series of water-soluble small peptidic acyl donors were synthesised and kinetically characterised towards TGase 2. Finally, Z-Glu(HMC)-Gly-OH turned out to have the most favourable substrate properties (2). Additionally, this compound is also a suitable substrate for other TGases, which facilitates selectivity studies.
The second part was focused on irreversible inhibitors for TGase 2 as appropriate starting point for the development of radiotracers. Based on the Nε-acryloyllysine piperazides chemotype of TGase 2 inhibitors, a library of >50 inhibitors were synthesised and their inhibitory capacity towards TGase 2 and other TGases were determined on the basis of their inactivation constants kinact/KI. Structural modifications were focused on the introduction of fluorine but also other chemical groups were considered. Kinetic investigations have uncovered important structure-activity relationships, which in combination with in silico molecular docking shed light on the binding mode for this class of inhibitors. Evaluation of selected compounds at other TGases highlighted a favourable selectivity profile towards TGase 2. Regarding an initial pharmacokinetic profiling, the potential membrane permeability of the inhibitors were determined using the PAMPA method. Considering the determined inhibitory potencies in combination with these pharmacokinetic in vitro data will provide valuable hints for the development of radiotracers for TGase 2 imaging.

(1) Gillet, S. M.; Pelletier, J. N.; Keillor, J. W. Anal. Biochem. 2005, 347, 221.
(2) Wodtke et al. ChemBioChem 2016, 17, 1263.
  • Invited lecture (Conferences)
    Frontiers in Medicinal Chemistry, Verleihung Promotionspreis der GDCh-Fachgruppe Medizinische Chemie, 11.-14.03.2018, Jena, Deutschland

Publ.-Id: 27213 - Permalink

Anwendung von Anstaupackungen bei der CO2-Absorption in wässrigen Aminlösungen
Flechsig, S.; Sohr, J.; Schubert, M.; Hampel, U.; Kenig, E. Y.
Kolonneneinbauten stellen einen wichtigen Bestandteil fluider Trennprozesse dar und haben einen erheblichen Einfluss auf die Prozessleistung. Anzustrebende Eigenschaften von Einbauten sind eine hohe Trenneffizienz bei gleichzeitig geringem Druckverlust sowie eine hohe Kapazität. In den vergangenen Jahrzehnten konnten erhebliche Fortschritte zur Verbesserung von Einbauten erzielt werden. In diesem Bereich zeigt die Entwicklung von Anstaupackungen (AP) ein wesentliches Potenzial zur Prozessintensivierung auf. Diese bestehen aus zwei alternierenden Lagen strukturierter Packungen mit unterschiedlicher spezifischer Oberfläche. Die untere Anstaulage weist eine geringere Lastgrenze als die darüber angeordnete Abscheidelage auf. AP werden üblicherweise zwischen den Flutpunkten der beiden Lagen betrieben, weshalb ein heterogenes Strömungsmuster entsteht. Dabei bildet sich oberhalb der gefluteten Anstaulage eine Sprudelschicht, die durch eine intensive Vermischung der Phasen geprägt ist und eine hohe Trennleistung erzielt.
Im Rahmen eines DFG-geförderten Forschungsprojekts gilt es nun, die Auswirkungen der einzelnen Strömungsregime von AP auf Fluiddynamik und Stofftransport separat zu untersuchen. Für diesen Zweck werden erstmalig Experimente an einer Absorptions-/ Desorptionsanlage durch bildgebende Messungen der Strömung in AP ergänzt. An der Universität Paderborn werden für verschiedene Design- und Betriebsparameter Technikumsversuche zur CO2-Absorption in einer wässrigen Monethanolamin-Lösung durchgeführt. Die Anlage ermöglicht die Aufnahme von Temperaturprofilen der Gasphase sowie von Konzentrationsprofilen beider Phasen. In Kooperation mit der Technischen Universität Dresden wird mittels ultraschneller Röntgentomographie ein detaillierter Einblick in die Phasenverteilung der verschiedenen Strömungszustände ermöglicht. Die bei beiden Untersuchungen anfallenden Messdaten sollen zur Erarbeitung von Korrelationen für Stoffübergang, Phasengrenzfläche, Holdup und Druckverlust genutzt werden, welche in einem rate-based-Model Verwendung finden. In dieser Arbeit werden neben einer Vorstellung des Vorhabens erste experimentelle Daten zur Absorption mit AP präsentiert.
  • Poster
    Jahrestreffen der ProcessNet Fachgruppen Mechanische Flüssigkeitsabtrennung, Kristallisation, Phytoextrakte, Adsorption, Extraktion, Fluidverfahrenstechnik und Membrantechnik, 08.-10.03.2017, Köln, Deutschland

Publ.-Id: 27212 - Permalink

Experimentelle Untersuchungen zum Einfluss von Betriebs- und Designparameter auf das Absorptionsverhalten von Anstaupackungen
Flechsig, S.; Utchenko, Y.; Sohr, J.; Schubert, M.; Hampel, U.; Kenig, E. Y.
Aufgrund des hohen Energiebedarfs thermischer Trennverfahren besteht ein hoher Forschungsbedarf für die Entwicklung effizienter und ressourcenschonender Prozesse. Bei Trennkolonnen weisen Einbauten ein erhebliches Entwicklungspotential auf, welche die Fluiddynamik und den Stofftransport entscheidend beeinflussen.
Die Anstaupackung stellt eine Entwicklung im Bereich der Packungskolonnen dar, die eine Intensivierung des Stofftransports und eine Kapazitätserweiterung ermöglicht. Die Anstaupackung besteht aus einer Kombination von zwei Lagen typischer strukturierter Packungen mit unterschiedlicher spezifischer Oberfläche, welche alternierend angeordnet werden. Die untere Anstaulage weist dabei eine geringere Lastgrenze als die darüber angeordnete Abscheidelage auf. Anstaupackungen werden üblicherweise zwischen den Flutpunkten der beiden Lagen betrieben, wodurch ein axial heterogenes Strömungsmuster entsteht. Dabei bildet sich oberhalb der gezielt gefluteten Anstaulage eine Sprudelschicht, die durch eine intensive Vermischung und ein hohes Maß an Turbulenz der beteiligten Phasen geprägt ist und zu deutlich höheren Trennleistungen führen kann. Oberhalb der Sprudelschicht in der Abscheidelage dominiert die für Packungen typische Rieselfilmströmung in der die aus der Sprudelschicht mitgerissenen Tropfen abgeschieden werden [1].
Da bislang das Trennverhalten von Anstaupackung fast ausschließlich theoretisch analysiert wurde [2], werden im Rahmen eines von der DFG geförderten Kooperationsprojekts die Auswirkungen der einzelnen Strömungsregime auf Fluiddynamik und Stofftransport komplementär sowohl experimentell als auch theoretisch untersucht. Für diesen Zweck werden erstmalig Experimente an einer Absorptions-/ Desorptionsanlage durch bildgebende Messungen der Strömung in Anstaupackungen ergänzt. An der Universität Paderborn werden für verschiedene Design- und Betriebsparameter Technikumsversuche zur CO2-Absorption in einer wässrigen Monoethanolamin-Lösung durchgeführt. Die Anlage ermöglicht die Aufnahme von Temperaturprofilen der Gasphase sowie von Konzentrationsprofilen beider Phasen. Am Helmholtz-Zentrum Dresden-Rossendorf wird mittels ultraschneller Röntgentomographie ein detaillierter Einblick in die Phasenverteilung der verschiedenen Strömungszustände ermöglicht. Die Messdaten beider Projektpartner werden zur Erarbeitung von Korrelationen für Stoffübergang, Phasengrenzfläche, Holdup und Druckverlust genutzt, welche in einem rate-based-Model Verwendung finden.
Im Rahmen dieser Arbeit wird der Einfluss wichtiger Betriebs- und Designparameter auf das Absorptionsverhalten in Anstaupackungen experimentell untersucht, um einerseits effizienzsteigernde Betriebsbedingungen zu identifizieren und anderseits eine Basis für die experimentelle Validierung von neuen Simulationsmodellen zu schaffen. Zusätzlich wird eine empirische Korrelationsgleichung zur Bestimmung des integralen Stoffdurchgangskoeffizienten entwickelt, die den Einfluss der Temperatur des Lösungsmittels, der Gas- und Flüssigkeitsbelastung, der CO2-Konzentration im Rohgas sowie der MEA-Konzentration in der Lösung berücksichtigt. Die vorgeschlagene Korrelation ermöglicht damit eine überschlägige Auslegung von Absorptionskolonnen mit Anstaupackungen.

[1] U. Brinkmann, B. Kaibel, M. Jödecke, J. Mackowiak, E.Y. Kenig: Beschreibung der Fluiddynamik von Anstaupackungen, Chemie Ingenieur Technik 84: 36-45 (2012).
[2] Ö. Yildirim, E.Y. Kenig: Rate-based modelling and simulation of distillation columns with sandwich packings, Chemical Engineering and Processing: Process Intensification 98, 147-154 (2015).
  • Lecture (Conference)
    Jahrestreffen der Fachgemeinschaft Prozess-, Apparate- und Anlagentechnik, 20.-21.11.2017, Würzburg, Deutschland

Publ.-Id: 27211 - Permalink

Rate-based-Modellierung von CO2-Absorptionskolonnen mit Anstaupackungen
Flechsig, S.; Sohr, J.; Schubert, M.; Hampel, U.; Kenig, E. Y.
Eines der am häufigsten eingesetzten Trennverfahren zur Abscheidung von Kohlenstoffdioxid (CO2) aus Kraftwerksabgasen ist die Reaktivabsorption mit wässrigen Aminlösungen. Neben der Entwicklung effektiverer Lösungsmittel weisen die Kolonneneinbauten hinsichtlich Druckverlust, Kapazität und Trennleistung ein wesentliches Potenzial für die Prozessintensivierung und damit die Reduzierung des hohen Ressourcenbedarfs auf.
Eine Verbesserung der Trennleistung kann durch den Einsatz von Anstaupackungen erzielt werden. Diese bestehen aus zwei abwechselnden Lagen von Standardpackungen mit unterschiedlichen spezifischen Oberflächen. Die untere Packungslage (die sogenannte Anstaulage) hat eine geringere Belastungsgrenze im Vergleich zur darüberliegenden Abscheidelage. Anstaupackungen werden typischerweise bei Betriebsbedingungen zwischen den Flutpunkten beider Lagen betrieben. Durch das gezielte Fluten der Anstaulage bildet sich eine in die Abscheidelage hineinreichende Sprudelschicht, in der eine hohe Trennleistung mit intensiver Phasenvermischung erzielt wird. Im oberen Bereich der Abscheidelage können filmähnliche Strömungsmuster, Rinnsale und aus der Sprudelschicht mitgerissene Tropfen beobachtet werden [1]. Obwohl der für Trennverfahren vorteilhafte intensive Phasenkontakts bei dem integrierten Packungstyps bereits nachgewiesen wurde, fehlend validierte Auslegungsgrundlagen für eine breitere Anwendung [2].
Eine genaue Vorhersage der Leistungscharakteristik ist für die Auslegung von Anstaupackungen unerlässlich. In einem von der DFG geförderten Kooperationsprojekt zwischen Universität Paderborn und TU Dresden werden die Auswirkungen der einzelnen Strömungsregime auf die Fluiddynamik und den Stoffaustausch komplementär mit experimentellen und theoretischen Methoden untersucht. Um die Auswirkungen jedes einzelnen Strömungsregimes zu bestimmen, werden Experimente an einer Absorptions-/ Desorptionsanlage durch bildgebende Messungen in Anstaupackungen ergänzt. An der Universität Paderborn wird die CO2-Absorption in einer Pilotanlage für verschiedene Design- und Betriebsparameter untersucht. Die Anlage ermöglicht die Messung von Temperaturprofilen der Gasphase sowie von Konzentrationsprofilen beider Phasen. Mithilfe der ultraschnellen Röntgentomographie wird am Helmholtz-Zentrum Dresden-Rosendorf die Phasenverteilung innerhalb der Anstaupackung untersucht. Die Messdaten aus beiden experimentellen Methoden werden verwendet, um Korrelationen für Stofftransportkoeffizienten, Phasengrenzfläche, Holdup und Druckverlust zu entwickeln, die in einem rate-based-Modell für CO2-Absorptionsverfahren mit wässrigen Aminlösungen eingesetzt werden.
Der rate-based-Ansatz kann die Besonderheiten diverser Kolonneneinbauten durch einbautenspezifische Korrelationen berücksichtigen. Da die verschiedenen Fluiddynamikregime in Anstaupackungen unterschiedliche Auswirkungen auf den Stofftransport aufweisen, werden Absorptionskolonnen mit Anstaupackungen als eine Folge von abwechselnden Segmenten dargestellt und jedes Segment wird durch einen der Fluiddynamik entsprechenden Satz von Korrelationen beschrieben. Im Rahmen dieser Arbeit erfolgt eine Validierung des Modells mit experimentellen Daten zur CO2-Absorption.

[1] U. Brinkmann, B. Kaibel, M. Jödecke, J. Mackowiak, E.Y. Kenig: Beschreibung der Fluiddynamik von Anstaupackungen, Chemie Ingenieur Technik 84: 36-45 (2012).
[2] Ö. Yildirim, E.Y. Kenig: Rate-based modelling and simulation of distillation columns with sandwich packings, Chemical Engineering and Processing: Process Intensification 98, 147-154 (2015).
  • Lecture (Conference)
    Jahrestreffen der ProcessNet-Fachgruppe Fluidverfahrentechnik, 27.-28.02.2018, München, Deutschland

Publ.-Id: 27210 - Permalink

New Phenomena in Gamma-Ray Strength Functions
Schwengner, R.
The excitation and deexcitation of atomic nuclei by electromagnetic radiation are fundamental processes in reactions of this many-body quantum system. At high excitation energy and high level density, statistical models are applied to describe reaction rates, which use $\gamma$-ray strength functions (γSF) to describe the average transition probabilities in a certain range of excitation energy. The experimental determination and the theoretical understanding of the properties of γSF are important for the accurate description of photonuclear reactions and radiative-capture reactions, which play a central role in the synthesis of the elements in various stellar environments.
We report photon-scattering experiments using bremsstrahlung at the γELBE facility (HZDR) and quasi-monoenergetic, polarized γ beams at the HIγS facility (TUNL, Duke Univ., Durham, USA). Systematic studies of the dipole strength revealed new phenomena that are not described by the analytical approximations currently used in reaction codes. The (γ,γ') experiments at high energy show considerable contributions to the γSF from the quasicontinuum of states. Combined with (γ,n) cross sections, the (γ,γ') data provide experimental input γSF for statistical reaction codes.
Keywords: Photonuclear reactions, Nuclear resonance fluorescence, Bremsstrahlung, Monoenergetic gamma rays, Shell Model.
  • Invited lecture (Conferences)
    Frühjahrstagung 2018, 26.02.-02.03.2018, Bochum, Deutschland

Publ.-Id: 27208 - Permalink

Damage accumulation and structural modification in c-plane and a-plane GaN implanted with 400 keV Kr and Gd ions
Mackova, A.; Malinsky, P.; Jágerova, A.; Sofer, Z.; Klímová, K.; Sedmidubský, D.; Mikulics, M.; Böttger, R.; Akhmadaliev, S.
GaN is the most actively studied wide-bandgap material, applicable e.g. in short-wavelength optoelectronic devices, high-electron-mobility transistors, and semiconductor lasers. The crystallographic orientation of an implanted crystal can significantly influence the optical properties of the implanted layer, reflecting the rearrangement of the crystal matrix after annealing. The annealing procedure, influencing dynamic recovery, point defect diffusion and large defect stabilisation, depending on the GaN crystal orientation and the used ion implantation parameters, is still an important issue to be studied. We have studied the structural and compositional changes of the GaN-epitaxial-layers of c-plane and a-plane orientations grown by MOVPE and implanted with Gd and Kr ions using the ion energy of 400 keV and ion fluences of 5 × 1014 cm-2, 1 × 1015 cm-2 and 5 × 1015 cm-2 with subsequent annealing at 800 °C in ammonia. Dopant depth profiling was accomplished by Rutherford backscattering spectrometry (RBS). Induced structure disorder and its recovery during subsequent annealing were characterised by RBS channelling and Raman spectroscopy. Ion-implanted c-plane and a-plane GaN exhibit significant differences in damage accumulation simultaneously with post-implantation annealing, inducing a different structural reorganization of the GaN structure in the buried layer depending on the introduced disorder level, i.e. depending on the ion-implantation fluence and ion mass.
Keywords: GaN damage accumulation, RBS channelling studies of implanted GaN, Structure modification in c-plane and a-plane GaN

Publ.-Id: 27207 - Permalink

Effect of U(VI) aqueous speciation on the binding of uranium by the cell surface of Rhodotorula mucilaginosa, a natural yeast isolate from bentonites
Lopez-Fernandez, M.; Romero-Gonzalez, M.; Günther, A.; Solari, P. L.; Merroun, M. L.
This study presents the effect of aqueous uranium speciation (U-hydroxides and U-hydroxo-carbonates) on the interaction of this radionuclide with the cells of the yeast Rhodotorula mucigilanosa BII-R8. This strain was isolated from Spanish bentonites considered as reference materials for the engineered barrier components of the future deep geological repository of radioactive waste. X-ray absorption and infrared spectroscopy showed that the aqueous uranium speciation has no effect on the uranium binding process by this yeast strain. The cells bind mobile uranium species (U-hydroxides and U-hydroxo-carbonates) from solution via a time-dependent process initiated by the adsorption of uranium species to carboxyl groups. This leads to the subsequent involvement of organic phosphate groups forming uranium complexes with a local coordination similar to that of the uranyl mineral phase meta-autunite. Scanning transmission electron microscopy with high angle annular dark field analysis showed uranium accumulations at the cell surface associated with phosphorus containing ligands. Moreover, the effect of uranium mobile species on the cell viability and metabolic activity was examined by means of flow cytometry techniques, revealing that the cell metabolism is more affected by higher concentrations of uranium than the cell viability.The results obtained in this work provide new insights on the interaction of uranium with bentonite natural yeast from genus Rhodotorula under deep geological repository relevant conditions.
Keywords: Uranium biosorption, cell surface, speciation

Publ.-Id: 27199 - Permalink

Strong neutron pairing in core+4n nuclei
Revel, A.; Marqués, F. M.; Sorlin, O.; Aumann, T.; Caesar, C.; Holl, M.; Panin, V.; Vandebrouck, M.; Wamers, F.; Alvarez-Pol, H.; Atar, L.; Avdeichikov, V.; Beceiro-Novo, S.; Bemmerer, D.; Benlliure, J.; Bertulani, C. A.; Boillos, J. M.; Boretzky, K.; Borge, M. J. G.; Caamano, M.; Casarejos, E.; Catford, W. N.; Cederkäll, J.; Chartier, M.; Chulkov, L.; Cortina-Gil, D.; Cravo, E.; Crespo, R.; Datta Pramanik, U.; Diaz Fernandez, P.; Dillmann, I.; Elekes, Z.; Enders, J.; Ershova, O.; Estrade, A.; Farinon, F.; Fraile, L. M.; Freer, M.; Galaviz, D.; Geissel, H.; Gernhäuser, R.; Golubev, P.; Göbel, K.; Hagdahl, J.; Heftrich, T.; Heil, M.; Heine, M.; Heinz, A.; Henriques, A.; Hufnagel, A.; Ignatov, A.; Johansson, H. T.; Jonson, B.; Kahlbow, J.; Kalantar-Nayestanaki, N.; Kanungo, R.; Kelic-Heil, A.; Knyazev, A.; Kröll, T.; Kurz, N.; Labiche, M.; Langer, C.; Le Bleis, T.; Lemmon, R.; Lindberg, S.; Machado, J.; Marganiec, J.; Movsesyan, A.; Nacher, E.; Naja, M.; Nikolskii, E.; Nilsson, T.; Nociforo, C.; Paschalis, S.; Perea, A.; Petri, M.; Pietri, S.; Plag, R.; Reifarth, R.; Ribeiro, G.; Rigollet, C.; Röder, M.; Rossi, D.; Savran, D.; Scheit, H.; Simon, H.; Syndikus, I.; Taylor, J. T.; Tengblad, O.; Thies, R.; Togano, Y.; Velho, P.; Volkov, V.; Wagner, A.; Weick, H.; Wheldon, C.; Wilson, G.; Winfield, J. S.; Woods, P.; Yakorev, D.; Zhukov, M.; Zilges, A.; Zuber, K.
The emission of neutron pairs from the neutron-rich N =12 isotones 18-C and 20-O has been studied by high-energy nucleon knockout from 19-N and 21-O secondary beams, populating unbound states of the two isotones up to 15 MeV above their two-neutron emission thresholds. The analysis of triple fragment-n-n correlations shows that the decay 19N(-1p)18C* -> 16-C+n+n is clearly dominated by direct pair emission. The two-neutron correlation strength, the largest ever observed, suggests the predominance of a 14-C core surrounded by four valence neutrons arranged in strongly correlated pairs. On the other hand, a significant competition of a sequential branch is found in the decay 21-O(-1n)20-O* -> 18-O+n+n, attributed to its formation through the knockout of a deeply-bound neutron that breaks the 16-O core and reduces the number of pairs.
Keywords: R3B radioactive beams nuclear structure neutron-rich Coulomb dissociation

Publ.-Id: 27196 - Permalink

A high-efficiency gas target setup for underground experiments, and redetermination of the branching ratio of the 189.5 keV 22Ne(p,γ)23Na resonance
Ferraro, F.; Takács, M. P.; Piatti, D.; Mossa, V.; Aliotta, M.; Bemmerer, D.; Best, A.; Boeltzig, A.; Broggini, C.; Bruno, C. G.; Caciolli, A.; Cavanna, F.; Chillery, T.; Ciani, G. F.; Corvisiero, P.; Csedreki, L.; Davinson, T.; Depalo, R.; D'Erasmo, G.; Di Leva, A.; Elekes, Z.; Fiore, E. M.; Formicola, A.; Fülöp, Z.; Gervino, G.; Guglielmetti, A.; Gustavino, C.; Gyürky, G.; Imbriani, G.; Junker, M.; Kochanek, I.; Lugaro, M.; Marcucci, L. E.; Marigo, P.; Menegazzo, R.; Pantaleo, F. R.; Paticchio, V.; Perrino, R.; Prati, P.; Schiavulli, L.; Stöckel, K.; Straniero, O.; Szücs, T.; Trezzi, D.; Zavatarelli, S.
The experimental study of nuclear reactions of astrophysical interest is greatly facilitated by a low-background, high-luminosity setup. The Laboratory for Underground Nuclear Astrophysics (LUNA) 400 kV accelerator offers ultra-low cosmic-ray induced background due to its location deep underground in the Gran Sasso National Laboratory (INFN-LNGS), Italy, and high intensity, 250-500 μA, proton and α ion beams. In order to fully exploit these features, a high-purity, recirculating gas target system for isotopically enriched gases is coupled to a high-efficiency, six-fold optically segmented bismuth germanate (BGO) γ-ray detector. The beam intensity is measured with a beam calorimeter with constant temperature gradient. Pressure and temperature measurements have been carried out at several positions along the beam path, and the resultant gas density profile has been determined. Calibrated γ-intensity standards and the well-known Ep = 278 keV 14N(p,γ)15O resonance were used to determine the γ-ray detection efficiency and to validate the simulation of the target and detector setup. As an example, the recently measured resonance at Ep = 189.5 keV in the 22Ne(p,γ)23Na reaction has been investigated with high statistics, and the γ-decay branching ratios of the resonance have been determined.

Publ.-Id: 27186 - Permalink

Fluiddynamische Untersuchung von Anstaupackungen mittels ultraschneller Röntgentomographie
Sohr, J.; Schubert, M.; Flechsig, S.; Kenig, E. Y.; Hampel, U.
In Anstaupackungen bilden sich durch die Kombination von Packungslagen unterschiedlicher geometrischer Oberfläche abhängig von den Betriebsbedingungen Filmströmung und Sprudelschicht gleichzeitig aus. Durch die axial stark heterogene Strömungsmorphologie lassen integrale Holdup-Messungen keine Rückschlüsse auf lokale Flüssigkeitsinhalte in einzelnen Packungslagen zu.
Die ultraschnelle Röntgentomographie bietet dank einer Bildrate von bis zu 8000 Schnittbildern pro Sekunde die Möglichkeit, bei den hochdynamischen Zweiphasenströmungen relevante fluiddynamische Parameter in einzelnen Abschnitten der Anstaupackung nichtinvasiv zu bestimmen [1]. Neben der Ermittlung von Phasenanteilen und deren radialer sowie axialer Verteilung werden auch Methoden zur Ermittlung der Gas-Flüssigkeits-Grenzfläche angewandt. Ein weiterer entscheidender Parameter für die hydrodynamische Modellierung von Anstaupackungen ist die Höhe der Sprudelschicht [2]. Deren Bestimmung erfolgt zum einen mithilfe der ultraschnellen Röntgentomographie sowie ergänzend durch eine verteilte Druckverlustmessung mit einer axialen Auflösung von 10 mm. Im Rahmen dieses Beitrags werden sowohl die Messmethoden als auch Messergebnisse der experimentellen Untersuchungen vorgestellt.
Wir danken der DFG für die finanzielle Unterstützung des Kooperationsprojekts "Experimentelle und theoretische Untersuchung der Fluiddynamik und des Stofftrennverhaltens von Anstaupackungen" (KE 837/26-1, HA 3088/10-1).
[1] A. Janzen, M. Schubert, F. Barthel, U. Hampel, E.Y. Kenig, Chemical Engineering and Processing: Process Intensification 66, 20-26 (2013).
[2] U. Brinkmann, B. Kaibel, M. Jödecke, J. Maćkowiak, E.Y. Kenig, Chemie Ingenieur Technik 84: 36-45 (2012).
  • Poster
    Jahrestreffen der ProcessNet-Fachgruppe Fluidverfahrentechnik, 27.-28.02.2018, München, Deutschland

Publ.-Id: 27182 - Permalink

Cluster Formation in the Superconducting Complex Intermetallic Compound Be21Pt5
Amon, A.; Ormeci, A.; Bobnar, M.; Akselrud, L. G.; Avdeev, M.; Gumeniuk, R.; Burkhardt, U.; Prots, Y.; Hennig, C.; Leithe-Jasper, A.; Grin, Y.
Materials with the crystal structure of γ-brass type (Cu5Zn8 type) are typical representatives of intermetallic compounds. From the electronic point of view, they are often interpreted using the valence electron concentration approach of Hume−Rothery, developed previously for transition metals. The γ-brass-type phases of the main-group elements are rather rare. The intermetallic compound Be21Pt5, a new member of this family, was synthesized, and its crystal structure, chemical bonding, and physical properties were characterized. Be21Pt5 crystallizes in the cubic space group F4̅3m with lattice parameter a = 15.90417(3) Å and 416 atoms per unit cell. From the crystallographic point of view, the binary substance represents a special family of intermetallic compounds called complex metallic alloys (CMA). The crystal structure was solved by a combination of synchrotron and neutron powder diffraction data. Besides the large difference in the scattering power of the components, the structure solution was hampered by the systematic presence of very weak reflections mimicking wrong symmetry. The structural motif of Be21Pt5 is described as a 2 × 2 × 2 superstructure of the γ-brass structure (Cu5Zn8 type) or 6 × 6 × 6 superstructure of the simple bcc structural pattern with distinct distribution of defects. The main building elements of the crystal structure are four types of nested polyhedral units (clusters) with the compositions Be22Pt4 and Be20Pt6. Each cluster contains four shells (4 + 4 + 6 + 12 atoms). Clusters with different compositions reveal various occupation of the shells by platinum and beryllium. Polyhedral nested units with the same composition differ by the distance of the shell atoms to the cluster center. Analysis of chemical bonding was made applying the electron localizability approach, a quantum chemical technique operating in real space that is proven to be especially efficient for intermetallic compounds. Evaluations of the calculated electron density and electron localizability indicator (ELI-D) revealed multicenter bonding, being in accordance with the low valence electron count per atom in Be21Pt5. A new type of atomic interactions in intermetallic compounds, cluster bonds involving 8 or even 14 atoms, is found in the clusters with shorter distances between the shell atoms and the cluster centers. In the remaining clusters, four- and five-center bonds characterize the atomic interactions. Multicluster interactions within the polyhedral nested units and threecenter polar intercluster bonds result in a three-dimensional framework resembling the structural pattern of NaCl. Be21Pt5 is a diamagnetic metal and one of rather rare CMA compounds revealing superconductivity (Tc = 2.06 K).

Publ.-Id: 27181 - Permalink

Evidence for a dynamical ground state in the frustrated pyrohafnate Tb2Hf2O7
Anand, V. K.; Opherden, L.; Xu, J.; Adroja, D. T.; Hillier, A. D.; Biswas, P. K.; Herrmannsdörfer, T.; Uhlarz, M.; Hornung, J.; Wosnitza, J.
We report the physical properties of Tb2Hf2O7 based on ac magnetic susceptibility χac(T ), dc magnetic susceptibility χ(T ), isothermal magnetization M(H), and heat capacity C(T ) measurements combined with muon spin relaxation (μSR) and neutron powder diffraction measurements. No evidence for long-range magnetic order is found down to 0.1 K. However, χac(T ) data present a frequency-dependent broad peak (near 0.9 K at 16 Hz) indicating slow spin dynamics. The slow spin dynamics is further evidenced from the μSR data (characterized by a stretched exponential behavior) which show persistent spin fluctuations down to 0.3 K. The neutron powder diffraction data collected at 0.1 K show a broad peak of magnetic origin (diffuse scattering) but no magnetic Bragg peaks. The analysis of the diffuse scattering data reveals a dominant antiferromagnetic interaction in agreement with the negative Weiss temperature. The absence of long-range magnetic order and the presence of slow spin dynamics and persistent spin fluctuations together reflect a dynamical ground state in Tb2Hf2O7.

Publ.-Id: 27179 - Permalink

Increasing stripe-type fluctuations in AFe2As2 (A = K, Rb, Cs) superconductors probed by 75As NMR spectroscopy
Zhang, Z. T.; Dmytriieva, D.; Molatta, S.; Wosnitza, J.; Khim, S.; Gass, S.; Wolter, A. U. B.; Wurmehl, S.; Grafe, H.-J.; Kühne, H.
We report 75As nuclear magnetic resonance measurements on single crystals of RbFe2As2 and CsFe2As2. Taking previously reported results for KFe2As2 into account, we find that the anisotropic electronic correlations evolve towards a magnetic instability in the AFe2As2 series (with A = K, Rb, Cs). Upon isovalent substitution with larger alkali-metal ions, a drastic enhancement of the anisotropic nuclear spin-lattice relaxation rate and decreasing Knight shift reveal the formation of pronounced spin fluctuations with stripe-type modulation. Furthermore, a decreasing power-law exponent of the nuclear spin-lattice relaxation rate (1/T1)HIIab, probing the in-plane spin fluctuations, evidences an emergent deviation from Fermi-liquid behavior. All these findings clearly indicate that the expansion of the lattice in the AFe2As2 series tunes the electronic correlations towards a quantum critical point at the transition to a yet unobserved ordered phase.


Publ.-Id: 27178 - Permalink

Defect induced magnetism in SiC
Zhou, S.ORC
Defect induced magnetism, which can be controllably generated by ion or neutron irradiation, is attracting intensive research interest. It not only challenges the traditional opinions about magnetism, but also has some potential applications in spin-electronics. SiC is a new candidate for the investigation of defect-induced ferromagnetism after graphitic materials and oxides due to its high material purity and crystalline quality [1, 2]. In this contribution, we present a comprehensive investigation on the structural and magnetic properties of ion implanted and neutron irradiated SiC samples. In combination with X-ray absorption spectroscopy, high-resolution transmission electron microscopy and first-principles calculations, we try to understand the mechanism in a microscopic picture.
For neon or xenon ion implanted SiC, we identify a multi-magnetic-phase nature [3]. The magnetization of SiC can be decomposed into paramagnetic, superparamagnetic and ferromagnetic contributions. The ferromagnetic contribution persists well above room temperature and exhibits a pronounced magnetic anisotropy. By combining X-ray magnetic circular dichroism and first-principles calculations, we clarify that p-electrons of the nearest-neighbor carbon atoms around divacancies are mainly responsible for the long-range ferromagnetic coupling [4]. Thus, we provide a correlation between the collective magnetic phenomena and the specific electrons/orbitals. Moreover, a negative magnetoresistance has been observed in ferromagnetic an conducting SiC, indicating the interplay between magnetism and free carriers [5].
With the aim to verify if a sample containing defects through its bulk volume can persist ferromagnetic coupling, we applied neutron irradiation to introduce defects into SiC [6]. Besides a weak ferromagnetic contribution, we observe a strong paramagnetism, scaling up with the neutron fluence. The ferromagnetic contribution only occurs in a narrow fluence window or after annealing. First-principles calculations hint towards a mutually exclusive role of the concentration of defects: Defects favor spin polarization at the expense of magnetic interaction. Moreover, the interaction between the nuclear spin and the paramagnetic defect can effectively tune the spin-lattice relaxation time (T1) as well as the nuclear spin coherent time (T2) [7].

[1] L. Li, et al., Appl. Phys. Lett. 98, 222508 (2011).
[2] Y. Wang, et al., Phys. Rev. B 90, 214435 (2014).
[3] Y. Wang, et al., Phys. Rev. B 89, 014417 (2014).
[4] Y. Wang, et al., Scientific Reports, 5, 8999 (2015).
[5] Y. Liu, et al., Phys. Rev. B 95, 195309 (2017).
[6] Y. Wang, et al., Phys. Rev. B 92, 174409 (2015).
[7] Z. Zhang, et al., Phys. Rev. B 95, 085203 (2017).
  • Invited lecture (Conferences)
    International Workshop: Functionality of Oxide Interfaces, 26.02.-02.03.2018, Benedictine Abbey of Frauenwörth, Germany

Publ.-Id: 27177 - Permalink

Hydrogen-assisted Post-growth Doping of Tellurium into Molybdenum Disulfide Monolayers with Tunable Compositions
Yin, G.; Zhu, D.; Lv, D.; Zhang, Z.; Hashemi, A.; Krasheninnikov, A. V.ORC; Komsa, H.-P.; Jin, C.
Herein we report the successful doping of tellurium (Te) into molybdenum disulfide (MoS2) monolayers to form MoS2xTe2(1−x) alloy with variable compositions via a hydrogen-assisted post-growth chemical vapor deposition process. It is confirmed that H2 plays an indispensable role in the Te substitution into as-grown MoS2 monolayers. Atomic-resolution transmission electron microscopy allows us to determine the lattice sites and the concentration of introduced Te atoms. At a relatively low concentration, tellurium is only substituted in the sulfur sublattice to form monolayer MoS2(1−x)Te2x alloy, while with increasing Te concentration (up to ∼27.6% achieved in this study), local regions with enriched tellurium, large structural distortions, and obvious sulfur deficiency are observed. Statistical analysis of the Te distribution indicates the random substitution. Density functional theory calculations are used to investigate the stability of the alloy structures and their electronic properties. Comparison with experimental results indicate that the samples are unstrained and the Te atoms are predominantly substituted in the top S sublattice. Importantly, such ultimately thin Janus structure of MoS2(1−x)Te2x exhibits properties that are distinct from their constituents. We believe our results will inspire further exploration of the versatile properties of asymmetric 2D TMD alloys.
Keywords: 2D materials, post-growth, tellurium, TMDC, MoS2


  • Secondary publication expected from 16.02.2019

Publ.-Id: 27175 - Permalink

Big Bang Cosmology in the Lab: The 2H(p,γ)3He reaction studied at LUNA
Stöckel, K. For The Luna Collaboration
Recent high-precision measurements of the primordial 2H abundance have opened the path to use Big Bang nucleosynthesis to constrain the primordial baryon to photon ratio with similar precision as the cosmic microwave background. This would provide an independent cross-check on current Big Bang models. However, the interpretation of the abundance is limited by the lack of precise nuclear data, in particular on the main 2H destruction channel, the 2H(p,γ)3He reaction. A new experiment to study the 2H(p,γ)3He cross section directly in the Big Bang energy window is underway at the LUNA 400 kV accelerator, deep underground in the Gran Sasso laboratory, Italy. The progress of experiment and analysis will be summarized. – Supported by DFG (BE 4100/4-1).
  • Lecture (Conference)
    DPG-Frühjahrstagung Bochum 2018, 26.02.-02.03.2018, Bochum, Deutschland

Publ.-Id: 27174 - Permalink

High-Yield Optical Undulators Scalable to Optical Free-Electron Laser Operation by Traveling-Wave Thomson-Scattering
Steiniger, K.ORC
All across physics research, incoherent and coherent light sources are extensively utilized.
Especially highly brilliant X-ray sources such as third generation synchrotrons or free-electron lasers have become an invaluable tool enabling experimental techniques that are unique to these kinds of light sources.
But these sources have developed to large scale facilities and a demand in compact laboratory scale sources providing radiation of similar quality arises nowadays.

This thesis focuses on Traveling-Wave Thomson-Scattering (TWTS) which allows for the realization of ultra-compact, inherently synchronized and highly brilliant light sources.
The TWTS geometry provides optical undulators, through which electrons pass and thereby emit radiation, with hundreds to thousands of undulator periods by utilizing pulse-front tilted lasers pulses from high peak-power laser systems.

TWTS can realize incoherent radiation sources with orders of magnitude higher photon yield than established head-on Thomson sources.
Moreover, optical free-electron lasers (OFELs) can be realized with TWTS if state-of-the-art technology in electron accelerators and laser systems is utilized.

Tilting the laser pulse front with respect to the wavefront by half of this interaction angle optimizes electron and laser pulse overlap by compensating the spatial offset between electrons and the laser pulse-front at the beginning of the interaction when the electrons are far from the laser pulse axis. The laser pulse-front tilt ensures continuous overlap between electrons and laser pulse while the electrons cross the laser pulse cross-sectional area. Thus the interaction distance can be controlled in TWTS by the laser pulse width rather than laser pulse duration. Utilizing wide, petawatt class laser pulses allows realizing thousands of optical undulator periods.

This thesis will show that TWTS OFELs emitting ultraviolet radiation are realizable today with existing technology for electron accelerators and laser systems.
The requirements on electron bunch and laser pulse quality of these ultraviolet TWTS OFELs are discussed in detail as well as the corresponding requirements of TWTS OFELs emitting in the soft and hard X-ray range.
These requirements are derived from scaling laws which stem from a self-consistent analytic description of the electron bunch and radiation field dynamics in TWTS OFELs presented within this thesis.
It is shown that these dynamics in TWTS OFELs are qualitatively equivalent to the electron bunch and radiation field dynamics of standard free-electron lasers which analytically proves the applicability of TWTS for the realization of an optical free-electron laser.

Furthermore, experimental setup strategies to generate the pulse-front tilted TWTS laser pulses are presented and designs of experimental setups for the above examples are discussed.
The presented setup strategies provide dispersion compensation, required due to angular dispersion of the laser pulse, which is especially relevant when building compact, high-yield hard X-ray TWTS sources in large interaction angle setups.
An example of such an enhanced Thomson source by TWTS, which provides orders of magnitude higher spectral photon density than a comparable head-on interaction geometry, is presented, too.
Keywords: Traveling-Wave, Thomson scattering, X-ray, free-electron laser, pulse-front tilt
  • Open Access LogoWissenschaftlich-Technische Berichte / Helmholtz-Zentrum Dresden-Rossendorf; HZDR-089 2018


Publ.-Id: 27169 - Permalink

Plasmonic nanoparticles embedded in single crystals synthesized by gold ion implantation for enhanced optical nonlinearity and efficient Q-switched lasing
Nie, W. J.; Zhang, Y. X.; Yu, H. H.; Li, R.; He, R. Y.; Dong, N. N.; Wang, J.; Hübner, R.; Böttger, R.; Zhou, S. Q.; Amekura, H.; Chen, F.
We report on the synthesis of embedded gold (Au) nanoparticles (NPs) in Nd:YAG single crystals using ion implantation and subsequent thermal annealing. Both linear and nonlinear absorption of the Nd:YAG crystals have been enhanced significantly due to the embedded Au NPs, which is induced by the surface plasmon resonance (SPR) effect in the visible light wavelength band. Particularly, through a typical Z-scan system excited by a femtosecond laser at 515 nm within the SPR band, the nonlinear absorption coefficients of crystals with Au NPs have been observed to be nearly 5 orders of magnitude larger than that without Au NPs. This giant enhancement of nonlinear absorption properties is correlated with the saturable absorption (SA) effect, which is the basis of passive Q-switching or mode-locking for pulsed laser generation. In addition, the linear and nonlinear absorption enhancement could be tailored by varying the fluence of implanted Au+ ions, corresponding to the NP size and concentration modulation. Finally, the Nd:YAG wafer with embedded Au NPs has been applied as a saturable absorber in a Pr:LuLiF4 crystal laser cavity, and efficient pulsed laser generation at 639 nm has been realized, which presents superior performance to the MoS2 saturable absorber based system. This work opens an avenue to enhance and modulate the nonlinearities of dielectrics by embedding plasmonic Au NPs for efficient pulsed laser operation.

Publ.-Id: 27165 - Permalink

OpenFOAM – a contributer‘s point of view
Schlegel, F.; Liao, Y.; Oertel, R.; Meller, R.
Der Vortrag behinhaltet einen Überblick über die Arbeiten im Bereich Mehrphasen-Simulation der Abteilung FWDC mit Hilfe der C++-Bibliothek OpenFOAM.
  • Lecture (Conference)
    German CFD Meeting, 06.03.2018, München, Deutschland

Publ.-Id: 27164 - Permalink

Magnetic Properties of Coupled Co/Mo/Co Structures Tailored by Ion Irradiation
Wawro, A.; Kurant, Z.; Jakubowski, M.; Tekielak, M.; Pietruczik, A.; Böttger, R.; Maziewski, A.
Modifications of the magnetic properties of Co=Mo=Co films activated by irradiation with 30-keV Ar and 17-keV Ne ion beams are investigated and compared with the influence of 35-keV Ga ions. This system is magnetized in the sample plane and exhibits a twofold anisotropy. The interlayer coupling of magnetization in as-deposited structures is parallel except for the Mo spacer thickness range between 0.5 and 1.0 nm, where the magnetization of the Co layers is antiparallel oriented. The coupling changes and gradually reduced strength of the ferromagnetic properties are compared for all ion types and discussed as a function of the Mo spacer thickness and the ion fluence. The structural evolution of the studied films with increasing fluence determined from TRIDYN simulations is discussed in relation to the observed magnetic changes.We also propose various types of magnonic crystals that can be fabricated by exploiting the results presented in this work.
Keywords: Ion Irradiation, layered magnetic structures, interlayer coupling, magnetism

Publ.-Id: 27163 - Permalink

Localized ion beam mixing using a focused Neon beam for future SET applicatons
Xu, X.; Hlawacek, G.; Wolf, D.; Engelmann, H.-J.; Prüfer, T.; Hübner, R.; Bischof, L.; von Borany, J.; Facsko, S.; Heinig, K.-H.
The increased use of personal computing devices and the Internet of Things (IoT) is accompanied by a demand for a computation unit with extra low energy dissipation. The Single Electron Transistor (SET), which uses a Coulomb island to manipulate the movement of single electrons, is a candidate device for future low-power electronics. However, so far its development is hindered by low-temperature requirements and the absence of CMOS compatibility. By combining advanced top-down lithography with botom-up self-assembly of Si nano dots (NDs) we will overcome this barrier.
In this work, Si NDs—suitable as RT Coulomb islands—are formed via ion beam mixing followed by thermally stimulated phase separation. Spatial control over the ND formation is achieved by using the highly focused Neon beam with a diameter of only 2 nm available in the helium ion microscope (HIM).
The impinging energetic ions will locally mix excess Si from a top Si-layer and into a buried SiO 2 layer which is grown on a Si wafer. This results in a mixing volume small enough for restricted Ostwald ripening and successful single ND formation. The formation of spatially controlled single NDs with a diameter of only 2.2 nm is confrmed by comparing the energy fltered transmission electron microscopy (EFTEM) Si plasmon-loss intensity with simulated plasmon loss images. The conditions for ND formation, namely the dependence on primary energy, irradiation fuence, layer thickness and thermal budget during rapid thermal annealing (RTA), are optimized based on an extensive survey of this multidimensional parameter space. The investigation is guided by TRIDYN simulations of the Si excess in an SiO 2 layer due to ion beam mixing and 3D Kinetic Monte-Carlo (3DkMC) simulation for the phase separation during the thermal treatment. To achieve a CMOS compatible mass fabrication of individual NDs the results are than transferred to Si + broad beam irradiation and cross checked by EFTEM. In this case localization will be achieved by pre-structuring the sample into narrow pillars using lithography.
This work has been funded by the European Union’s Horizon 2020 Research and Innovation Program under grant agreement No. 688072 “IONS SET”.
Keywords: HIM
  • Lecture (Conference)
    picoFIB, 31.01.2018, Dresden, Germany

Publ.-Id: 27162 - Permalink

From the creation of carbon nanomembranes in a low energy electron microscope to perforation with highly charged ions
Wilhelm, R. A.ORC; Neumann, C.; Küllmer, M.; Winter, A.; Turchanin, A.
Carbon nanomembranes are materials with only nm thickness, which can be used as freestanding membranes in filtration applications. They exhibit interesting properties as they can be e.g. transformed into (semi-)metallic graphene, but are insulating in their pristine phase. Using a Low Energy Electron Microscope allowed us to follow the formation of a carbon nanomembrane by electron-induced cross-linking of a self-assembled monolayer in-situ and in real-time. Releasing the membrane from the substrate and irradiating it with highly chared ions leads finally to regularely sized nanopores.
  • Lecture (others)
    Seminar AG Turchanin, 11.01.2018, Jena, Deutschland

Publ.-Id: 27159 - Permalink

Switching the uniaxial magnetic anisotropy by ion irradiation induced compensation
Yuan, Y.; Amarouche, T.; Xu, C.; Rushforth, A.; Boettger, R.; Edmonds, K.; Campion, R.; Gallagher, B.; Helm, M.; von Bardeleben, H.; Zhou, S. Q.
In the present work, the uniaxial magnetic anisotropy of GaMnAsP is modified by helium ion irradiation. According to the micro-magnetic parameters, e.g. resonance fields and anisotropy constants deduced from ferromagnetic resonance measurements, a rotation of the magnetic easy axis from out-of-plane [001] to in-plane [100] direction is achieved. From the application point of view, our work presents a novel avenue in modifying the uniaxial magnetic anisotropy in GaMnAsP with the possibility of lateral patterning by using lithography or focused ion beam.

Publ.-Id: 27156 - Permalink

Electronic phase separation in insulating (Ga, Mn) As with low compensation: super-paramagnetism and hopping conduction
Yuan, Y.; Wang, M.; Xu, C.; Hübner, R.; Böttger, R.; Jakiela, R.; Helm, M.; Sawicki, M.; Zhou, S.
In the present work, low compensated insulating (Ga,Mn)As with 0.7% Mn is obtained by ion implantation combined with pulsed laser melting. The sample shows variable-range hopping transport behavior with a Coulomb gap in the vicinity of the Fermi energy, and the activation energy is reduced by an external magnetic field. A blocking super-paramagnetism is observed rather than ferromagnetism. Below the blocking temperature, the sample exhibits a colossal negative magnetoresistance. Our studies confirm that the disorder-induced electronic phase separation occurs in (Ga,Mn)As samples with a Mn concentration in the insulator–metal transition regime, and it can account for the observed superparamagnetism and the colossal magnetoresistance.

Publ.-Id: 27155 - Permalink

Investigation of a possible electronic phase separation in the magnetic semiconductors Ga1−xMnxAs and Ga1−xMnxP by means of fluctuation spectroscopy
Lonsky, M.; Teschabai-Oglu, J.; Pierz, K.; Sievers, S.; Schumacher, H. W.; Yuan, Y.; Böttger, B.; Zhou, S.; Müller, J.
We present systematic temperature-dependent resistance noise measurements on a series of ferromagnetic Ga1−xMnxAs epitaxial thin films covering a large parameter space in terms of the Mn content x and other variations regarding sample fabrication. We infer that the electronic noise is dominated by switching processes related to impurities in the entire temperature range. While metallic compounds with x>2% do not exhibit any significant change in the low-frequency resistance noise around the Curie temperature TC, we find indications for an electronic phase separation in films with x<2% in the vicinity of TC, manifesting itself in a maximum in the noise power spectral density. These results are compared with noise measurements on an insulating Ga1−xMnxP reference sample, for which the evidence for an electronic phase separation is even stronger and a possible percolation of bound magnetic polarons is discussed. Another aspect addressed in this work is the effect of ion-irradiation-induced disorder on the electronic properties of Ga1−xMnxAs films and, in particular, whether any electronic inhomogeneities can be observed in this case. Finally, we put our findings into the context of the ongoing debate on the electronic structure and the development of spontaneous magnetization in these materials.

Publ.-Id: 27154 - Permalink

Frust, T.ORC

RODARE (Rossendorf Data Repository) is the institutional data repository at Helmholtz-Zentrum Dresden-Rossendorf. The initial logos of the platform are collected in this upload and are available as Open Access.

  • Reseach data in the HZDR data repository RODARE
    Publication date: 2018-02-28
    DOI: 10.14278/rodare.1
    License: CC-BY-NC-4.0


Publ.-Id: 27151 - Permalink

Probing charged lepton flavor violation with the Mu2e experiment
Mueller, S. E.ORC
The Mu2e experiment, currently under construction at the Fermi National Accelerator Laboratory near Chicago, will search for the neutrinoless conversion of muons to electrons in the field of an aluminum nucleus. This charged lepton flavor-changing process is highly suppressed in the Standard Model and therefore undetectable. There exist however scenarios for physics beyond the Standard Model that predict small but observable rates.The Mu2e experiment aims at a sensitivity four orders of magnitude better than existing experiments. This is achieved by a rigorous control of all backgrounds that could mimic the monoenergetic signal electron.

The design and status of the Mu2e experiment will be presented. In addition, I will highlight the results from several test runs carried out at HZDR's ELBE facility to study the radiation hardness and performance of components for the Mu2e calorimeter and for the detector that monitors the rate of stopped muons in the aluminum target.
Keywords: charged lepton flavor violation muon to electron conversion MU2E ELBE
  • Lecture (Conference)
    DPG Spring Meeting 2018, 26.02.-02.03.2018, Bochum, Germany

Publ.-Id: 27145 - Permalink

Formation and Aggregation of ZrO2 Nanoparticles on Muscovite (001)
Qiu, C.; Eng, P. J.; Hennig, C.ORC; Schmidt, M.ORC
The aggregation of nanoparticles is a key step in the formation of solid phases and a controlling factor for the behavior of suspended nanoparticles in solution. Using a charged mineral surface [muscovite (001)] we apply the surface X-ray diffraction techniques Crystal Truncation Rod (CTR) measurements and Resonant Anomalous X-ray reflectivity (RAXR) to investigate the aggregation process of Zr nanoparticles at the sub-nm scale. The aggregation process was studied as a function of ionic strength (0, 1, 10, and 100 mM NaCl), and the interfacial particles were characterized by CTR/RAXR and AFM. The observations are consistent with an aggregation process that follows a multi-step mechanism, which starts with the 3D aggregation of primary building units to form nanosheets. These sheets continue to grow through addition of building units to their reactive edges at higher ionic strength. Once the size and concentration of aggregates is sufficient, “face-to-face” stacking of nanosheets becomes the preferred aggregation mechanism as this minimizes the electrostatic repulsion of the charge that accumulates along nanosheet edges.
Keywords: Zr, muscovite, X-ray surface diffraction


  • Secondary publication expected from 06.02.2019

Publ.-Id: 27143 - Permalink

High-field magnetoelasticity of Tm2Co17 and comparison with Er2Co17
Andreev, A. V.; Zvyagin, A. A.; Skourski, Y.; Yasin, S.; Zherlitsyn, S.
Acoustic properties (ultrasound velocity and attenuation) and magnetostriction were measured in pulsed fields up to 60 T applied along the c axis of Tm2Co17 single crystal. Similar to Er2Co17, the transition in Tm2Co17 is accompanied by clear anomalies in the sound velocity. The observed 0.3% jump of the sound velocity at the transition is negative in Tm2Co17, whereas it is positive in Er2Co17. The magnetostriction at the transition also differs very much from that in Er2Co17. In Tm2Co17, the transition is accompanied by a smooth minimum of 0.15×10-4 in longitudinal magnetostriction whereas in Er2Co17 by a very sharp expansion of much larger magnitude (1.2×10-4). In the transverse mode, the effect in Tm2Co17 looks as very broad minimum of low amplitude (<0.1×10-4) whereas in Er2Co17 as very sharp and large shrinkage (2.6×10-4). Thus, both the magnetoacoustics and magnetostriction are rather different in Tm2Co17 and Er2Co17. This supports different nature of the field-induced transitions in these compounds.

Publ.-Id: 27141 - Permalink

Unconventional field induced phases in a quantum magnet formed by free radical tetramers
Saúl, A.; Gauthier, N.; Askari, R. M.; Coté, M.; Maris, T.; Reber, C.; Lannes, A.; Luneau, D.; Nicklas, M.; Law, J. M.; Green, E. L.; Wosnitza, J.; Bianchi, A. D.; Feiguin, A.
We report experimental and theoretical studies on themagnetic and thermodynamic properties ofNIT-2Py, a free radical based organic magnet. From magnetization and specific-heat measurements we establish the temperature versus magnetic field phase diagram which includes two Bose-Einstein condensates (BEC) and an infrequent half-magnetization plateau. Calculations based on density functional theory demonstrate that magnetically this system can be mapped to a quasi-two-dimensional structure of weakly coupled tetramers. Density matrix renormalization group calculations show the unusual characteristics of the BECs where the spins forming the low-field condensate are different than those participating in the high-field one.

Publ.-Id: 27140 - Permalink

Multiplet of skyrmion states on a curvilinear defect: Reconfigurable skyrmion lattices
Kravchuk, V. P.; Sheka, D. D.; Kákay, A.; Volkov, O. M.; Rößler, U. K.; van den Brink, J.; Makarov, D.; Gaididei, Y.
Typically, the chiral magnetic Skyrmion is a single-state excitation. Here we propose a system, where multiplet of Skyrmion states appears and one of these states can be the ground one. We show that the presence of a localized curvilinear defect drastically changes the magnetic properties of a thin perpendicularly magnetized ferromagnetic film. For a large enough defect amplitude a discrete set of equilibrium magnetization states appears forming a ladder of energy levels. Each equilibrium state has either a zero or a unit topological charge; i.e., topologically trivial and Skyrmion multiplets generally appear. Transitions between the levels with the same topological charge are allowed and can be utilized to encode and switch a bit of information. There is a wide range of geometrical and material parameters, where the Skyrmion level has the lowest energy. Thus, periodically arranged curvilinear defects can result in a Skyrmion lattice as the ground state.
Keywords: Skyrmions, curvilinear defects


Publ.-Id: 27139 - Permalink

Clinical translation and regulatory aspects of CAR/TCR-based adoptive cell therapies-the German Cancer Consortium approach.
Krackhardt, A. M.; Anliker, B.; Hildebrandt, M.; Bachmann, M.; Eichmüller, S. B.; Nettelbeck, D. M.; Renner, M.; Uharek, L.; Willimsky, G.; Schmitt, M.; Wels, W. S.; Schüssler-Lenz, M.
Adoptive transfer of T cells genetically modified by TCRs or CARs represents a highly attractive novel therapeutic strategy to treat malignant diseases. Various approaches for the development of such gene therapy medicinal products (GTMPs) have been initiated by scientists in recent years. To date, however, the number of clinical trials commenced in Germany and Europe is still low. Several hurdles may contribute to the delay in clinical translation of these therapeutic innovations including the significant complexity of manufacture and non-clinical testing of these novel medicinal products, the limited knowledge about the intricate regulatory requirements of the academic developers as well as limitations of funds for clinical testing. A suitable good manufacturing practice (GMP) environment is a key prerequisite and platform for the development, validation, and manufacture of such cell-based therapies, but may also represent a bottleneck for clinical translation. The German Cancer Consortium (DKTK) and the Paul-Ehrlich-Institut (PEI) have initiated joint efforts of researchers and regulators to facilitate and advance early phase, academia-driven clinical trials. Starting with a workshop held in 2016, stakeholders from academia and regulatory authorities in Germany have entered into continuing discussions on a diversity of scientific, manufacturing, and regulatory aspects, as well as the benefits and risks of clinical application of CAR/TCR-based cell therapies. This review summarizes the current state of discussions of this cooperative approach providing a basis for further policy-making and suitable modification of processes.
Keywords: CAR/TCR-transgenic T cells; Cellular therapy; Clinical translation; Regulatory aspects

Publ.-Id: 27138 - Permalink

Hydrogen burning: Study of the 22Ne(p,gamma)23Na, 3He(alpha,gamma)7Be and 7Be(p, gamma)8B reactions at ultra-low energies
Takács, M. P.
The neon-sodium cycle (NeNa cycle) of hydrogen burning is active in stars of the Asymptotic Giant Branch, in classical novae, and in supernovae of type Ia. The thermonuclear reaction rate of the 22Ne(p,γ)23Na reaction is determined by a large number of resonances, and it represents the most uncertain rate in the NeNa cycle. This PhD thesis reports on an experiment to study tentative 22Ne(p,γ)23Na resonances at Elab = 71 and 105 keV, as well as the direct capture component of the reaction rate for Elab ≤ 400 keV. The measurements were performed deep underground at the Laboratory for Un- derground Nuclear Astrophysics - LUNA (Gran Sasso, Italy), taking advantage of the strong reduction in the cosmic ray induced background. The LUNA-400-kV electrostatic accelerator and a differentially pumped, windowless gas target of iso- topically enriched 22Ne gas were used. The γ-rays from the reaction were detected with a 4π bismuth germanate scintillator. The data show upper limits on the strengths of the resonances at Elab = 71 and 105 keV of 5.8 × 10−11 and 7.0 × 10−11 eV respectively. The resonances at Elab = 156.2, 189.5 and 259.7 keV have been re-studied and show 20% higher strength than the literature. The present experiment did not show any evidence for the direct capture process at the low energies studied. In addition to the experimental work at LUNA, the 3He(α, γ)7Be and 7Be(p, γ)8B reactions were studied using the most recent solar neutrino data available. Based on the standard solar model and the experimentally measured fluxes of solar 7Be and 8B neutrinos, the astrophysical S-factors of both reactions were evaluated directly in the solar Gamow peak.
Keywords: Nuclear Astrophysics Solar Neutrinos LUNA Neon-sodium cycle
  • Open Access LogoWissenschaftlich-Technische Berichte / Helmholtz-Zentrum Dresden-Rossendorf; HZDR-087 2018


Publ.-Id: 27110 - Permalink

Overexpression of receptor tyrosine kinase EphB4 triggers tumor growth and hypoxia in A375 melanoma xenografts: insights from multitracer small animal imaging experiments
Neuber, C.; Belter, B.; Meister, S.; Hofheinz, F.; Bergmann, R.; Pietzsch, H.-J.; Pietzsch, J.ORC
Experimental evidence has associated receptor tyrosine kinase EphB4 with tumor angiogenesis also in malignant melanoma. Considering the limited in vivo data available, we have conducted a systematic multitracer and multimodal imaging investigation in EphB4-overexpressing and mock-transfected A375 melanoma xenografts. Tumor growth, perfusion, and hypoxia were investigated by positron emission tomography. Vascularization was investigated by fluorescence imaging in vivo and ex vivo. The approach was completed by magnetic resonance imaging, radioluminography ex vivo, and immunohistochemical staining for blood and lymph vessel markers. Results revealed EphB4 to be a positive regulator of A375 melanoma growth, but a negative regulator of tumor vascularization. Resulting in increased hypoxia, this physiological characteristic is considered as highly unfavorable for melanoma prognosis and therapy outcome. Lymphangiogenesis, by contrast, was not influenced by EphB4 overexpression. In order to distinguish between EphB4 forward and EphrinB2, the natural EphB4 ligand, reverse signaling a specific EphB4 kinase inhibitor was applied. Blocking experiments show EphrinB2 reverse signaling rather than EphB4 forward signaling to be responsible for the observed effects. In conclusion, functional expression of EphB4 is considered a promising differentiating characteristic, preferentially determined by non-invasive in vivo imaging, which may improve personalized theranostics of malignant melanoma.
Keywords: Eph receptor tyrosine kinase family; Ephrin ligands; tumor microenvironment; malignant melanoma; small animal positron emission tomography; tumor angiogenesis; tumor hypoxia

Publ.-Id: 27108 - Permalink

Experimentelle Untersuchung der Wärmeübertragung, des Druckverlustes und des Strömungsfeldes an ovalen Rippenrohren unter Variation des Anströmwinkels
Unger, S.; Beyer, M.; Arlit, M.; Hampel, U.
Rippenrohrwärmeübertrager finden in vielen Bereichen der Industrie Anwendung, wie beispielsweise in der Klimatechnik, Kältetechnik, Kraftwerkstechnik und in chemischen Anlagen. Da ca. 90% des gesamten thermischen Widerstandes gasseitig auftreten, werden hier Oberflächenerweiterungen in Form von Rippen genutzt. Bei vielen Anwendungsfällen werden die Rippenrohrwärmeübertrager geneigt installiert, um den benötigten Bauraum zu reduzieren oder um ein Abfließen von Kondensat auf der Rohrinnenseite zu gewährleisten. Daher soll der Einfluss des Anströmwinkels auf die Wärmeübertragungsleistung und Strömungscharakteristik untersucht und beschrieben werden.

Messtechnik, experimenteller Aufbau und Durchführung
Die stationären Messungen wurden in einem ca. 6.5 m langen, senkrechten und transparenten Strömungskanal mit rechteckigem Querschnitt durchgeführt. Im Einströmbereich des Kanals befinden sich drei Sieb- sowie ein Wabengleichrichter zur Strömungsformierung an die sich eine Testsektion mit den zu untersuchenden Rippenrohren anschließt. Es wurden 3 Rippenrohre mit Rippenabständen von 6 mm,11 mm und 16 mm jeweils unter vier Anströmwinkeln (0°,20°,30° und 40°) untersucht. Die Strömung wurde durch einen Kompressor aufgeprägt und die mittlere Strömungsgeschwindigkeit zwischen 0,5 m/s und 3 m/s variiert. Die ovalen Rippenrohre wurden additiv aus 316L Edelstahl (Wärmeleitfähigkeit: 16.2 W/mK) gefertigt und sind durch Haltebuchsen an den Kanalwänden fixiert. Der Austausch von Haltebuchsen und dazugehörigen Kanalwänden ermöglichte die Positionierung der Rippenrohre mit den erforderlichen Winkeln. Im Inneren der Rippenrohre befinden sich drei elektrisch beheizte Heizpatronen. Um eine gute Wärmeleitung zum Rippenrohr zu gewährleisten, sind die Zwischenräume mit Kupferpulver ausgefüllt. Aus jeweils drei stromaufwärts und –abwärts angeordneten Thermoelementen wurde die mittlere Lufttemperatur bestimmt. Das radiale Temperaturprofil der Rippen wurde mithilfe von 12 Thermoelementen entlang der Rippenoberfläche vermessen, um den Rippenwirkungsgrad zu bestimmen. An senkrechten Bohrungen der Kanalwand unter- und oberhalb der Testsektion befinden sich die Anschlüsse der Differenzdruckmessung.
Zur Einstellung der stationären Versuchsrandbedingungen wurde die mittlere Oberflächentemperatur des Rippenrohres, durch Anpassung der elektrischen Leistung in Abhängigkeit von der Anströmgeschwindigkeit konstant bei 60° C gehalten. Die Aufzeichnung der Messdaten erfolgte mit einer zeitlichen Auflösung von 1Hz. Ein Temperaturgittersensor wurde verwendet um in 16 Messstellen stromabwärts der Versuchsstrecke das Temperatur- und Geschwindigkeitsfeld mithilfe von Widerstandstemperaturmessung und thermischer Anemometrie zu bestimmen.

Die Messergebnisse zeigen einen deutlichen Anstieg des Wärmeübergangskoeffizienten mit größerem Rippenabstand. Hintergrund sind die Strömungsgrenzschichten, welche bei niedrigerem Abstand der Rippen schon früher stromabwärts zusammenwachsen und den Wärmeübergangskoeffizient reduzieren. Des Weiteren wurde festgestellt, dass bei einem Rippenabstand von 6 mm der Rippenwirkungsgrad am höchsten und bei 16 mm am kleinsten ist. Generell wurden höhere Temperaturen der Rippe im thermischen Nachlaufgebiet hinter dem Rohr sowie niedrigere Rippentemperaturen im Anströmbereich des Rippenrohres gemessen. Aufgrund der erhöhten Oberfläche ist bei 6 mm Rippenabstand der Druckverlust am höchsten, gefolgt von den Abständen 11 mm und 16 mm.
Durch einen erhöhten Anströmwinkel von 40° nimmt die Turbulenz entlang der Rippenoberfläche zu und der Wärmeübergangskoeffizient erhöht sich um 38 % bei 6 mm Rippenabstand gegenüber der senkrechten Anströmung. Der Druckverlust nimmt mit dem Anströmwinkel stark zu. Somit ist der Druckverlust in der 40° Position gegenüber der senkrechten Anströmung für 6 mm um den Faktor 3.23 größer.
  • Lecture (Conference)
    Jahrestreffen der ProcessNet Fachgruppen Mehrphasenströmungen (MPH), Wärme- und Stoffübertragung (WSUE) und Computional Fluid Dynamics (CFD), 06.-07.03.2018, Bremen, Deutschland

Publ.-Id: 27107 - Permalink

Projektidee KESS Kreislaufwirtschaftliches EntscheidungsSimulationsSystem
van den Boogaart, K. G.
Das Projekt KESS - Kreislaufwirtschaftliches EntscheidungsSimulationsSystem beschäftigt sich mit der Vorhersage von Entscheidungen, Wert- und Stoffströmen einer zukünfigen Kreislaufwirtschaft. Gesucht werden Kooperationspartner aus den Bereichen Psychologie, Wirtschaftsrecht, Wirtschaft, Reuse, Repair, und Recyclingmodellierung, sowie Mathematik und Informatik. Besonders Willkommen sind Wirtschaftsunternehmen mit Fragestellungen zu zukünftigen Geschäftsmodellen im Rahmen der Kreislaufwirtschaft.
Keywords: Kreislaufwirtschaft, Spieltheorie, Entscheidungstheorie, Stoffstrommodellierung
  • Lecture (others)
    Vernetzungs- und Informationsveranstaltung, 22.02.2018, Berlin, Deutschlad

Publ.-Id: 27106 - Permalink

Near-field optical examination of potassium n-butyl 2 xanthate / chalcopyrite flotation products
Firkala, T.; Kuschewski, F.; Nörenberg, T.; Klopf, J. M.; Pashkin, A.; Foerstendorf, H.; Rudolph, M.; Kehr, S. C.; Eng, L. M.
The present study introduces scattering-type scanning near-field infrared optical nanospectroscopy (s-SNIM) as a valuable and well-suited tool for spectrally fingerprinting n-butyl xanthate (KBX) molecules adsorbed to chalcopyrite (CCP) sample surfaces. The collector KBX is well known to float CCP and is used in beneficiation. We thus identify KBX molecules both by IR optical far and near field techniques, applying attenuated total internal reflection Fourier-transform infrared spectroscopy (ATR FT-IR) in comparison to s-SNIM, respectively. The major KBX band around 880 cm−1 is probed in s-SNIM using both the tunable free-electron laser FELBE at the Helmholtz-Zentrum Dresden-Rossendorf, Germany and CO2 table-top laser illumination. We then are able to monitor the KBX agglomeration in patches of < 500 nm in diameter at the CCP surface, but equally to nanospectroscopically identify the presence of KBX molecules down to the 10−4 M concentration.
Keywords: potassium n-butyl xanthate; chalcopyrite; flotation; near-field nanoscopy; IR spectroscopy; scanning probe microscopy; fingerprint region; ultra-low concentration.

Publ.-Id: 27104 - Permalink

Magnetic stirring and sonication of metal melts
Gerbeth, G.
  • Invited lecture (Conferences)
    XVIII International UIE-Congress, 06.-09.06.2017, Hannover, Germany

Publ.-Id: 27103 - Permalink

Experimental Modelling of Metallurgical Processes
Eckert, G.; Gerbeth, S.
  • Invited lecture (Conferences)
    12th International Conference on CFD in Oil & Gas, Metallurgical and Process Industries - SINTEF, 30.05.-01.06.2017, Trondheim, Norway

Publ.-Id: 27102 - Permalink

Interaction of Stem Cell Properties and DNA Repair determine the Radiosensitizing Effect after Inhibition of CHK1, RAD51 and PARP1 in TNBCs
Meyer, F.; Becker, S.; Niecke, A.; Werner, S.; Peitzsch, C.; Hein, L.; Dubrovska, A.; Goy, Y.; Parplys, A.; Petersen, C.; Riepen, B.; Zielinski, A.; Rothkamm, K.; Borgmann, K.

Publ.-Id: 27100 - Permalink

Recent update on the KLOE ISR-measurements
Keshavarzi, A.; Müller, S. E.ORC; Teubner, T.; Venanzoni, G.
Recent updates on KLOE ISR measurements
  • Invited lecture (Conferences)
    Workshop on hadronic vacuum polarization contributions to muon g-2, 12.-14.02.2018, KEK Tsukuba, Japan

Publ.-Id: 27097 - Permalink

Intratumoral heterogeneity and TERT promoter mutations in progressive/higher-grade meningiomas
Juratli, T. A.; Thiede, C.; Koerner, M. V. A.; Tummala, S. S.; Daubner, D.; Shankar, G. M.; Williams, E. A.; Martinez-Lage, M.; Soucek, S.; Robel, K.; Penson, T.; Krause, M.; Appold, S.; Meinhardt, M.; Pinzer, T.; Miller, J. J.; Krex, D.; Ely, H. A.; Silverman, I. M.; Christiansen, J.; Schackert, G.; Wakimoto, H.; Kirsch, M.; Brastianos, P. K.; Cahill, D. P.
Background: Recent studies have reported mutations in the telomerase reverse transcriptase promoter (TERTp) in meningiomas. We sought to determine the frequency, clonality and clinical significance of telomere gene alterations in a cohort of patients with progressive/higher-grade meningiomas.

Methods: We characterized 64 temporally- and regionally-distinct specimens from 26 WHO grade III meningioma patients. On initial diagnoses, the meningiomas spanned all WHO grades (3 grade I, 13 grade II and 10 grade III). The tumor samples were screened for TERTp and ATRX/DAXX mutations, and TERT rearrangements. Additionally, TERTp was sequenced in a separate cohort of 19 patients with radiation-associated meningiomas. We examined the impact of mutational status on patients’ progression and overall survival.

Results: Somatic TERTp mutations were detected in six patients (6/26 = 23%). Regional intratumoral heterogeneity in TERTp mutation status was noted. In 4 patients, TERTp mutations were detected in recurrent specimens but not in the available specimens of the first surgery. Additionally, a TERT gene fusion (LPCAT1-TERT) was found in one sample. In contrary, none of the investigated samples harbored an ATRX or DAXX mutation. In the cohort of radiation-induced meningiomas, TERTp mutation was detected in two patients (10.5%). Importantly, we found that patients with emergence of TERTp mutations had a substantially shorter OS than their TERTp wild-type counterparts (2.7 years, 95% CI 0.9 – 4.5 years versus 10.8 years, 95% CI 7.8 -12.8 years, p=0.003).

Conclusions: In progressive/higher-grade meningiomas,TERTp mutations are associated with poor survival, supporting a model in which selection of this alteration is a harbinger of aggressive tumor development. In addition, we observe spatial intratumoral heterogeneity of TERTp mutation status, consistent with this model of late emergence in tumor evolution. Thus, early detection of TERTp mutations may define patients with more aggressive meningiomas. Stratification for TERT alterations should be adopted in future clinical trials of progressive/higher-grade meningiomas.

Publ.-Id: 27096 - Permalink

An Image Reconstruction Framework and Camera Prototype Aimed for Compton Imaging for In-vivo Dosimetry of Therapeutic Ion Beams
Schoene, S.; Enghardt, W.; Fiedler, F.; Golnik, C.; Pausch, G.; Rohling, H.; Kormoll, T.
Prompt γ-ray imaging in hadron therapy is a novel approach for range verification. Due to the high energy of prompt γ-rays emitted during therapeutic irradiation in the order of MeV, Compton imaging is a feasible method. In this work, an imaging prototype together with the corresponding data handling and an image reconstruction framework are presented. Data and reconstructed images from laboratory measurements are shown and evaluated. A spatial resolution of 7 mm full width at half maximum in a distance of 7 cm has been achieved. More importantly, current limitations were identified for further work. It has been shown that an assumption on the unknown initial photon energy can considerably improve the imaging result.

Publ.-Id: 27095 - Permalink

Robustness evaluation of single-and multifield optimized proton plans for unilateral head and neck
Cubillos-Mesías, M.; Baumann, M.; Troost, E. G. C.; Appold, S.; Krause, M.; Richter, C.; Stützer, K.

Publ.-Id: 27094 - Permalink

Adhesion- and stress-related adaptation mechanisms eliciting glioblastoma radiochemoresistance can be effectively circumvented by beta1 integrin/JNK co-targeting
Vehlow, A.; Klapproth, E.; Storch, K.; Dickreuter, E.; Seifert, M.; Dietrich, A.; Bütof, R.; Temme, A.; Cordes, N.
Glioblastoma multiforme (GBM) is the most common brain tumor in adults and characterized by poor clinical outcome due to genetic and epigenetic alterations in resistance-mediating genes and destructive infiltration into the normal brain. Upon therapy, malignant tumors show adaptation to maintain their homeostasis. Two critical determinants of this adaptation process are cell adhesion by beta1 integrins and stress signaling via c-Jun N-terminal kinases (JNK). Here, we evaluated the potential of simultaneous beta1 integrin/JNK targeting to overcome GBM adaptation controlling radiochemoresistance and invasion.

Comparative Oncomine data base analysis was performed on the expression of JNK1/2/3 isoforms, beta1 integrin and its ligands in GBM with normal brain. Different human GBM cell populations (patient-derived, stem-like, established) were analyzed for sphere formation, clonogenicity, 3D collagen type-1 invasion, cell cycling, chromatin organization, DNA double strand break (DSB) repair (γH2AX foci assay), broad-spectrum phosphoproteome analysis, FACS analysis and protein expression/phosphorylation upon irradiation (0-6 Gy X-rays) and chemotherapy (Temozolomide) with and without single and simultaneous inhibition of beta1 integrin (AIIB2) and JNK (SP600125, JNKi). The radiochemosensitizing potential of AIIB2/JNKi was also investigated in an orthotopic GBM mouse model using stem-like cells.

In contrast to JNK isoforms, beta1 integrin and col1 showed significant overexpression in GBM compared with normal brain. While single inhibition of beta1 integrin and JNK mediated cytotoxicity, only combined targeting resulted in radiochemosensitization. Intriguingly, double AIIB2/JNKi treatment abrogated GBM cell invasion. Importantly, dual beta1 integrin/JNK inhibition elicited a significant reduction in tumor growth and longer survival of mice concomitantly treated with radiotherapy/Temozolomide. Mechanistically, JNK blocking induced beta1 integrin expression for stimulating diverse signaling pathways controlling cell cycling, invasion and radiochemosensitivity. Radiosensitization by AIIB2/JNKi is caused by enhanced ATM phosphorylation and prolonged G2/M cell cycle arrest as well as impaired DNA double strand break repair in the context of elevated levels of euchromatin.

In summary, our data reveal that dual beta1 integrin/JNK targeting efficiently impairs adhesion and stress-related adaptation mechanisms involved in radiochemoresistance and invasion. More in-depth evaluation is warranted to clarify the potential of this kind of beta1 integrin/JNK multi-targeting strategy administrated concomitantly to standard radiochemotherapy in patients suffering from GBM.

Publ.-Id: 27093 - Permalink

Annual Report 2017 - Institute of Resource Ecology
Stumpf, T.; Foerstendorf, H.ORC; Bok, F.; Richter, A.
THE INSTITUTE OF RESOURCE ECOLOGY (IRE) IS ONE of the eight institutes of the Helmholtz-Zentrum Dresden – Rossendorf (HZDR). The research activities are mainly integrated into the program “Nuclear Waste Management, Safety and Radiation Research (NUSAFE)” of the Helmholtz Association (HGF) and focused on the topics “Safety of Nuclear Waste Disposal” and “Safety Research for Nuclear Reactors”
  • Open Access LogoWissenschaftlich-Technische Berichte / Helmholtz-Zentrum Dresden-Rossendorf; HZDR-085 2018
    ISSN: 2191-8708

Publ.-Id: 27092 - Permalink

Ein möglicher prognostischer Biomarker für das Therapieansprechen und therapeutisches Zielmolekül zur Strahlensensitivierung in Kopf-Hals-Plattenepithelkarzinomen
Digomann, D.; Kurth, I.; Linge, A.; Hein, L.; Baumann, M.; Dubrovska, A.
  • Abstract in refereed journal
    Strahlentherapie und Onkologie 193(2017), S25-S26

Publ.-Id: 27090 - Permalink

Preparation of small animal irradiation experiments with laser-accelerated protons
Kroll, F.; Beyreuther, E.; Brack, F. E.; Gaus, L.; Karsch, L.; Kraft, S.; Metzkes, J.; Pawelke, J.; Schlenvoigt, H. P.; Schürer, M.; Zeil, K.; Schramm, U.
  • Open Access LogoAbstract in refereed journal
    Biomedical Engineering / Biomedizinische Technik 62(2017)Suppl. 1, S239
    DOI: 10.1515/bmt-2017-5044

Publ.-Id: 27087 - Permalink

The oxidation of borohydrides by photoexcited [UO2(CO3)3]4−
Takao, K.ORC; Tsushima, S.ORC
The carbonate ion is an effective quencher of uranyl(VI) luminescence and makes uranyl(VI) tricarbonate barely luminecent and photochemically inactive. We demonstrate here that photoexcited uranyl(VI) tricarbonate, *[UVIO2(CO3)3]4− can however oxidize borohydrides (BH3X, X = H, CN) to give boric acid and H2 gas, reducing itself to [UVO2(CO3)3]5−. This hypothesis was supported by UV-Vis and NMR spectroscopies as well as quantum chemical calculations. The charge transfer states associated with photoreduction processes were modelled by density functional theory calculations. These results suggest that the mechanism of photoreduction of [UVIO2(CO3)3]4− is similar to that in [[UVIO2(H2O)5]2+ and that it occurs through one–photon reduction process.

Publ.-Id: 27086 - Permalink

Crystal dissolution kinetics studied by a combination of Monte Carlo and Voronoi methods
Rohlfs, R. D.; Fischer, C.; Kurganskaya, I.; Luttge, A.
Kinetic Monte Carlo (kMC) methods have been used extensively for the study of crystal dissolution kinetics and surface reactivity. A current restriction of kMC simulation calculations is their limitation in spatial system size. Here we explore a new and very fast method for the calculation of the reaction kinetics of a dissolving crystal, capable of being used for much larger systems. This method includes a geometrical approach, the Voronoi distance map, to generate the surface morphology including etch pit evolution and to calculate reaction rate maps and rate spectra in an efficient way. We calculate Voronoi distance maps that are based on a distance metric corresponding to the crystal lattice, weighted additively in relation to stochastic etch pit depths.
We show the opportunity to parameterize Voronoi distance maps by kMC simulation results. As a result, the resulting temporal sequences of Voronoi maps provide kinetic information.
By comparing temporal sequences of kMC simulation and Voronoi distance maps of identical etch pit distributions, we demonstrate the opportunity of making specific predictions about the dissolution reaction kinetics, based on rate maps and rate spectra. The dissolution of an initially flat Kossel crystal surface served as an example to show that a sequence of Voronoi calculations can predict dissolution kinetics based on the information about the distribution of screw defects.
The results prove the geometrical relationship between material flux from the surface at a certain point and the distance (or, when considering anisotropy, a function of distance) to the nearest defect. In this study, for the sake of comparability, the calculations are made using input parameters directly derived from the KMC models operating at the atomic scale. We show that, using values of v(rpit) and weighting factors obtained by kMC, the resulting surface morphologies and material flux are almost identical. This implies that discrete Voronoi calculations of starting and end points of the dissolution are sufficient to calculate material flux maps, without having to simulate all-atomic time-consuming calculations in between. This opens a new promising venue to efficiently upscale full-atomic KMC models to the continuum macroscopic level where reactive transport and Lattice Boltzmann calculations can be applied.
Keywords: fluid-solid reaction kinetics, kinetic Monte Carlo simulation, Voronoi distance, rate map, rate spectra

Publ.-Id: 27085 - Permalink

Experimental observation of Bethe strings
Wang, Z.ORC; Wu, J.; Yang, W.; Bera, A. K.; Kamenskyi, D.; Islam, A. T. M. N.; Xu, S.; Law, J. M.; Lake, B.; Wu, C.; Loidl, A.
Almost a century ago, string states—complex bound states of magnetic excitations—were predicted to exist in one-dimensional quantum magnets. However, despite many theoretical studies, the experimental realization and identification of string states in a condensed-matter system have yet to be achieved. Here we use high-resolution terahertz spectroscopy to resolve string states in the antiferromagnetic Heisenberg–Ising chain SrCo2V2O8 in strong longitudinal magnetic fields. In the field-induced quantum-critical regime, we identify strings and fractional magnetic excitations that are accurately described by the Bethe ansatz. Close to quantum criticality, the string excitations govern the quantum spin dynamics, whereas the fractional excitations, which are dominant at low energies, reflect the antiferromagnetic quantum fluctuations. Today, Bethe’s result1 is important not only in the field of quantum magnetism but also more broadly, including in the study of cold atoms and in string theory; hence, we anticipate that our work will shed light on the study of complex many-body systems in general.
Keywords: Bethe ansatz, string excitations, Heisenberg-Ising chain, THz/infrared spectroscopy, high magnetic field

Publ.-Id: 27084 - Permalink

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