Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

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32337 Publications
Multistage bioassociation of uranium to a halophilic archaeon under highly saline conditions
Bader, M.; Müller, K.; Foerstendorf, H.; Drobot, B.; Schmidt, M.; Musat, N.; Swanson, J. S.; Reed, D. T.; Stumpf, T.; Cherkouk, A.;
For the final disposal of radioactive waste in a deep geological repository, salt rock is considered as a potential host rock formation. A lot of research has been conducted regarding the physical and geochemical properties and retention suitability of this potential host rock. However, information about the indigenous microorganisms and their impact on the migration behavior of radionuclides in a worst-case scenario – the release of radionuclides – are widely missing in particular. In this work, we studied the interactions between the radionuclide uranium and the extreme halophilic archaeon Halobacterium (Hbt.) noricense. Extensive investigations were performed with an isolate originating from an Austrian salt mine, Hbt. noricense DSM-15987 [1]. Surprisingly, the obtained kinetics of the sorption experiments showed that bioassociation is not only a sorption process; i.e. fast sorption within the first hours until reaching a stable equilibrium state. The obtained kinetics showed a multistage process with a fast sorption phase during the first two hours of exposure. For the next hours an increasing amount of uranium was detectable (ICP-MS) in the supernatant, implying that the sorbed uranium was released from the cells. Subsequently, the amount of bioassociated uranium was found to increase very slowly until a maximum sorption of 80% was reached after 48 h. For more molecular information of these, hitherto unknown, bioassociation processes on archaeal cells, several spectroscopic and microscopic methods were applied. In situ Attenuated Total Reflection Fourier-transform Infrared (ATR FT-IR) spectroscopy provided evidence that uranium simultaneously binds to carboxylic and to phosphate groups within the initial sorption process of uranium to cells of Hbt. noricense DSM-15987. Despite of the high chloride concentration (3 M) required for the experiments and of the resulting quenching effect of chloride on uranium luminescence, we were able to detect weak signals by Laser-induced Fluorescence spectroscopy. The obtained results support the bioassociation kinetics where a higher amount of sorbed uranium was found after 2 hours of exposure time than after 5 hours. From parallel factor analysis, a preference for uranium to carboxylic groups could be verified. Furthermore, the impact of uranium on archaeal cells over time was monitored microscopically, and the viability was proven using the LIVE/DEAD® Bac LightTM Bacterial Viability Kit from Molecular probes. Moreover, it was shown that with increasing uranium concentration the cells tend to form biofilm-like agglomerates. We assume that this effect might reflect a stress reaction to protect the cells from environmental challenges like the presence of uranium. The heavy metal ions could be localized on the cell surface of the halophilic archaeon within the first sorption phase and later on in the biofilm-like agglomerates by scanning electron microscopy coupled with energy dispersive X-ray spectroscopy.
Due to the fact that Hbt. noricense is an archaeon commonly found in salt rock, the kinetics of uranium bioassociation was investigated as well with the Hbt. noricense WIPP strain isolated from the Waste Isolation Pilot Plant (WIPP), NM, USA. The obtained kinetic curve showed the same shape as the one from the Hbt. noricense DSM-15987 strain. Additionally, Hbt. noricense WIPP formed similar but smaller biofilm-like structures. In summary, independent of the origin of both strains, both halophilic archaea obviously interact with dissolved uranium within a unique bioassociation process. This process, including the subsequent biofilm formation, will be investigated in more detail in the near future.
[1] Gruber, C. et al. (2004) Extremophiles, Vol. 8, 431-439.
Keywords: Halophilic archaeon, uranium bioassociation, Halobacterium noricense
  • Lecture (Conference)
    Halophiles (11th International Meeting), 22.-26.05.2016, San Juan, Puerto Rico

Publ.-Id: 23463 - Permalink


Insights into the use of specific metal binding of self-assembling S-layer proteins
Vogel, M.; Drobot, B.; Günther, T.; Lehmann, F.; Weinert, U.; Pollmann, K.; Raff, J.;
Most bacteria and all archaea possess as outermost cell envelope surface-layer (S-layer) proteins. These self-assembling proteins form nanostructured lattices with different symmetries, provide regular arranged pores with defined size and possess different kinds of regular arranged functional groups. The formation of stable and functional S-layer lattices via self-assembly on the cell surface, on different technical surfaces as well as interfaces is a dynamic and complex process. Despite the fact that S-layer proteins have been investigated for over 30 years, the full reaction cascade of self-assembly, which includes the role of different bivalent cations such as Ca2+ and Mg2+, are still not fully understood.
Furthermore, S-layers have a number of important intrinsic properties, e.g. they provide cellular wall protection, mediate selective exchange of molecules and therefore function as molecular sieves. Interestingly, S-layers from bacterial isolates recovered from heavy metal contaminated environments have outstanding metal binding properties and are highly stable. They show potential for selective binding of several metals some of them with high affinity. Therefore, three aspects of the metal-interactions with S-layer proteins must be taken into account.
First, S-layers possess different functionalities, e.g. carboxyl-, phosphoryl, hydroxyl groups, binding toxic metals and metalloids, like U and As, unspecifically and by this hinder them to enter the interior of prokaryotic cells. This interaction process is strongly driven by pH-value as the functionalities need to be deprotonated. Second, precious metals like Au and Pd are likewise bound unspecifically to functional groups, but presumably covalently making the binding irreversible unless the S-layer protein is destroyed completely.
Third, some metals are needed for native protein folding of the S-layer protein monomer, self-assembly, and the formation of highly-ordered lattices. These particular metals are bivalent cations such as Ca2+. As known from titration experiments, certain S-layer proteins bind Ca2+ specifically, thereby forming very stable complexes. There are at least two different binding sites for these bivalent cations showing different binding affinities. Important is that these binding sites not only allow selective binding of calcium, but also of chemical-equal elements including the trivalent lanthanides (Eu3+, Tb3+), possessing comparable ionic radii. This was proven by titration and laser fluorescence spectroscopic experiments.
This study shows that the intrinsic properties and physiological functions of the S-layer proteins build the base for its selective metal binding behavior and its potential for fabrication of biohybrid materials. So by combining S-layers with a layer-by-layer technique different materials can be furnished with coatings. The produced biohybrid materials can be directly used as selective metal filter material for the removal or recovery of strategic relevant metals using pH-value as regulating parameter for selective metal binding and also conceivably release.
Keywords: S-layer, metal binding, coatings, biohybrid, lanthanides
  • Lecture (Conference)
    Materials Science and Engineering - MSE 2016 Congress, 27.-29.09.2016, Darmstadt, Deutschland

Publ.-Id: 23462 - Permalink


Nanoparticle guests in lyotropic liquid crystals
Dölle, S.; Park, J. H.; Schymura, S.; Scalia, G.; Lagerwall, J. P. F.;
In this chapter we discuss the benefits, peculiarities and main challenges related to nanoparticle templating in lyotropic liquid crystals. We first give a brief bird’s-eye view of the field, discussing di↵erent nanoparticles as well as di↵erent lyotropic hosts that have been explored, but then quickly focus on the dispersion of carbon nanotubes in surfactant-based lyotropic nematic phases. We discuss in some detail how the trans- fer of orientational order from liquid crystal host to nanoparticle guest can be verified and which degree of ordering can be expected, as well as the importance of choosing the right surfactant and its concentra- tion for the stability of the nanoparticle suspension. We introduce a method for dispersing nanoparticles with an absolute minimum of stabi- lizing surfactant, based on dispersion below the Kra↵t temperature, and we discuss the peculiar phenomenon of filament formation in lyotropic nematic phases with a su cient concentration of well-dispersed carbon nanotubes. Finally, we describe how the total surfactant concentration in micellar nematics can be greatly reduced by combining cat- and an- ionic surfactants, and we discuss how nanotubes can help in inducing the liquid crystal phase close to the isotropic–nematic boundary.
Keywords: Nanopartikel, nanoparticles, lyotrope, Flüssigkristalle, lyotropic liquid crystals, Kohlenstoffnanoröhrchen, carbon nanotubes
  • Book chapter
    Lagerwall, Jan P.F., Scalia, Giusy: Liquid Crystals with Nano and Microparticles, London: World Scientific, 2016, 695-722
    DOI: 10.1142/9789814619264_0020

Publ.-Id: 23460 - Permalink


Free-surface dynamics in the Ribbon Growth on Substrate (RGS) process
Beckstein, P.; Galindo, V.; Gerbeth, G.; Schönecker, A.;
he cost efficient, high throughput production of metal- and semiconductor alloys is the foundation of many advanced technologies. With the development of the Ribbon Growth on Substrate (RGS) technology, a new crystallization technique is available that allows the controlled, high crystallization rate production of silicon wafers and advanced metal-silicide alloys. Compared to other crystallization methods, such as melt spinning, the RGS process allows better crystallization control, high volume manufacturing and high material yield due to the substrate driven process. In order to optimize RGS further, insights from modelling the liquid metal in the casting frame under electromagnetic fields are very desirable. We performed numerical investigations in order to study the involved AC magnetic fields, which are an essential part of the RGS process to realize a magnetic retention effect. Our simulation results demonstrate the effect of the applied AC magnetic fields on the silicon melt flow. The main focus is thereby devoted to the simulation of the melt surface deformation based on a complex modelling approach. This time-dependent free-surface flow under the influence of magnetic forces is the key for optimizing the RGS process.
Keywords: Ribbon Growth on Substrate, Semi-conductor processing, AC magnetic fields, Magnetic retention, OpenFOAM extensions, COMSOL Multiphysics, Moving mesh, Surface-tracking, Free-surface, Dome-shaping
  • Contribution to proceedings
    8th International Conference on Electromagnetic Processing of Materials, 12.-16.10.2015, Cannes sur Mer, France
    EPM 2015 8th International Conference on Electromagnetic Processing of Materials, St. Martin d'Héres: SIMAPLaboratory, 978-2-9553861-0-1, 167-170
  • Lecture (Conference)
    8th International Conference on Electromagnetic Processing of Materials, 12.-16.10.2016, Cannes sur Mer, France

Publ.-Id: 23459 - Permalink


Translation of a prompt gamma based proton range verification system to first clinical application
Richter, C.; Pausch, G.; Barczyk, S.; Priegnitz, M.; Golnik, G.; Bombelli, L.; Enghardt, W.; Fiedler, F.; Fiorini, C.; Hotoiu, L.; Janssens, G.; Keitz, I.; Mein, S.; Perali, I.; Prieels, D.; Smeets, J.; Thiele, J.; Vander Stappen, F.; Werner, T.; Baumann, M.;
To improve precision of particle therapy, in vivo range verification is highly desirable to reduce range uncertainties and thereby increase the advantage of proton therapy. Methods based on prompt gamma rays emitted during treatment seem promising but have not yet been applied clinically, although proposed 12 years ago. We report on the translational implementation as well as the worldwide first clinical application of prompt gamma imaging (PGI) based range verification. A prototype of a PGI camera was used to measure the prompt gamma depth distribution during proton treatment of a head and neck tumor. Inter-fractional variations of the prompt gamma profile were evaluated and anatomical changes were independently verified.
  • Lecture (Conference)
    ESTRO 35, European society for radiotherapy and oncology, 29.04.-03.05.2016, Turin, Italy

Publ.-Id: 23458 - Permalink


First clinical application of a prompt gamma based in vivo proton range verification using a knife-edge slit camera
Richter, C.; Pausch, G.; Barczyk, S.; Priegnitz, M.; Keitz, I.; Thiele, J.; Smeets, J.; Vander Stappen, F.; Bombelli, L.; Fiorini, C.; Hotoiu, L.; Perali, I.; Prieels, D.; Enghardt, W.; Baumann, M.;
To improve precision of particle therapy, in vivo range verification is highly desirable. Methods based on prompt gamma rays emitted during treatment seem promising but have not yet been applied clinically. Here we report on the worldwide first clinical application of prompt gamma imaging (PGI) based range verification.
  • Lecture (Conference)
    ICTR-PHE 2016, International Conference on Translational Research in Radio-Oncology | Physics for Health in Europe, 15.-19.02.2016, Geneva, Switzerland
  • Abstract in refereed journal
    Radiotherapy and Oncology 118(2016)Suppl. 1, S89-S90
    DOI: 10.1016/S0167-8140(16)30184-0

Publ.-Id: 23457 - Permalink


Comparison of SIMS and RBS for depth profiling of silica glasses implanted with metal ions
Lorinčík, J.; Veselá, D.; Vytykáčová, S.; Švecová, B.; Nekvindová, P.; Macková, A.; Mikšová, R.; Malinský, P.; Böttger, R.;
Ion implantation of metal ions, followed by annealing, can be used for the formation of buried layers of metal nanoparticles in glasses. Thus, photonic structures with nonlinear optical properties can be formed. In this study, three samples of silicaglasses were implanted with Cu+, Ag+, or Au+ ions under the same conditions (energy 330 keV and fluence 1 × 1016 ions/cm2), and compared to three identical silicaglass samples that were subsequently coimplanted with oxygen at the same depth. All the implantedglasses were annealed at 600 °C for 1 h, which leads to the formation of metal nanoparticles. The depth profiles of Cu,Ag, and Au were measured by Rutherford backscattering and by secondary ion mass spectrometry and the results are compared and discussed.
Keywords: Rutherford backscattering, Secondary ion mass spectroscopy, Gold, Silver, Amorphous metals

Publ.-Id: 23456 - Permalink


A strategy for the qualification of multi-fluid approaches for nuclear reactor safety
Lucas, D.; Rzehak, R.; Krepper, E.; Ziegenhein, T.; Liao, Y.; Kriebitzsch, S.; Apanasevich, P.;
CFD-simulations for two-phase flows applying the multi-fluid approach are not yet qualified to provide reliable predictions for unknown flows. Among others, one important reason is the missing agreement within the community on closure models to be used. Considering specific phenomena or not, using different models and adjustable constants, most papers presenting a model validation end up with a good agreement with experimental data. However a case by case selection of models and constants does not help to improve the predictive capabilities of such models. For this reason the definition of baseline models considering all known phenomena that could be important is proposed. In such baseline models all parameter have to be defined, i.e., there are no tuning parameters by definition. Therefore these baseline models have to be applied to many experiments with different complexity. Shortcomings of the models and our physical understanding of the complex flow phenomena have to be identified by detailed analyses on the deviations between experimental data and simulation results. A modification of the baseline model will only be done if it bases on physical considerations and improves the overall performance of the model. This requires a huge effort, but seems to be the only way to improve the situation. In particular more complete experimental data are required. Joint activities on the development of such baseline models are desirable. The paper illustrates this strategy by a baseline model for polydisperse bubbly flows which is presently developed at HZDR.
Keywords: CFD, two-phase flow, multi-fluid, bubbly flow, validation

Publ.-Id: 23455 - Permalink


Terahertz spectroscopy of individual donors in silicon by low-temperature s-SNOM
Lang, D.; Winnerl, S.; Schneider, H.; Li, J.; Clowes, S.; Murdin, B.; Döring, J.; Kehr, S. C.; Eng, L. M.; Helm, M.;
Isolated atoms or ions, typically confined in traps, are ideal systems for studying fascinating coherent quantum effects such as photon echoes. Likewise, isolated donor impurity atoms in semiconductors like silicon show a hydrogen-like spectrum, shifted to the far infrared due to the small effective mass and high dielectric constant [1]. Excited Rydberg states are of particular interest for quantum information, because they allow one to prepare long-living microscopic polarization states.

In contrast to previous far-field spectroscopic studies which probed ensembles of many impurities, we aim here at studying individual impurity centers. To this end, low-temperature scattering-type scanning near-field optical microscopy (s-SNOM) is employed and a free-electron laser is used as a precisely tunable terahertz source [2]. Our silicon samples contain different donors (P, Bi) with different defect densities, respectively, and are pre-characterized by conventional Fourier transform infrared spectroscopy.

[1] Greenland et al., Nature 465, 1057 (2010).
[2] Döring et al., Appl. Phys. Lett. 105, 053109 (2014).
Keywords: terahertz, silicon, nanoscopy, s-SNOM, spectroscopy, low-temperature, impurities, free-electron laser
  • Lecture (Conference)
    80. Jahrestagung der DPG und DPG-Frühjahrstagung, 06.-11.03.2016, Regensburg, Deutschland
  • Poster
    Silicon Quantum Information Processing 2016: Towards hybrid quantum circuits, 08.09.2016, Cambridge, United Kingdom

Publ.-Id: 23454 - Permalink


Overview of methodology for spatial homogenization in the Serpent 2 Monte Carlo code
Leppanen, J.; Pusa, M.; Fridman, E.;
This paper describes the methods used in the Serpent 2 Monte Carlo code for producing homogenized group constants for nodal diffusion and other deterministic reactor simulator calculations. The methodology covers few-group reaction cross sections, scattering matrices, diffusion coefficients and poison cross sections homogenized in infinite and B1 leakage-corrected critical spectra, as well the calculation of assembly discontinuity factors, pin-power form factors, delayed neutron parameters and total and partial albedos. Also included is a description of an automated burnup sequence, which was recently implemented for the handling of restart calculations with branch variations. This capability enables covering the full range of local operating conditions required for the parameterization of group constants within a single run. The purpose of this paper is to bring the methodological description provided in earlier publications up to date, and provide insight into the developed methods and capabilities, including their limitations and known flaws.
Keywords: Serpent, Monte Carlo, spatial homogenization, group constants, automated burnup sequence

Downloads:

Publ.-Id: 23453 - Permalink


Bipolar resistive switching of p-YMnO3/n-SrTiO3:Nb junctions
Bogusz, A.; Blaschke, D.; Abendroth, B.; Skorupa, I.; Bürger, D.; Schmidt, O. G.; Schmidt, H.;
Resistive switching (RS) phenomena of oxides in metal-insulatormetal structures have been widely investigated due to promising applications as a non-volatile memory and in neuromorphic circuits. In our previous works, we have demonstrated unipolar RS of YMnO3-based structures [1]. This work investigates the non-volatile RS switching in Au/YMnO3-/Nb:SrTiO3-/Al structures with (p-YMnO3-)-(n-Nb:SrTiO3-) junctions. The YMnO3- films are deposited by pulsed laser deposition on the (100)-SrTiO3- doped with 0.5 wt.% of Nb substrates and exhibit bipolar RS. Observed RS behavior is assigned to the coupled electronic and ionic processes which depend on the depletion layer extension in the p-n junction. Exploitation of RS in p-n junctions offers additional functionalities of memristive devices, e.g. related to their optical properties.
[1] A. Bogusz et al., AIP Advances 4 (2014), A. Bogusz et al., Adv. Mater. Res. 1101 (2015).
  • Lecture (Conference)
    DPG Spring Meeting, 06.-11.03.2016, Regensburg, Germany

Publ.-Id: 23452 - Permalink


Nonlinear Terahertz Absorption of Graphene Plasmons
Jadidi, M. M.; König-Otto, J. C.; Winnerl, S.; Sushkov, A. B.; Drew, H. D.; Murphy, T. E.; Mittendorff, M.;
Subwavelength graphene structures support localized plasmonic resonances in the terahertz and mid-infrared spectral regimes. The strong field confinement at the resonant frequency is predicted to significantly enhance the light-graphene interaction, which could enable nonlinear optics at low intensity in atomically thin, subwavelength devices. To date, the nonlinear response of graphene plasmons and their energy loss dynamics have not been experimentally studied. We measure and theoretically model the terahertz nonlinear response and energy relaxation dynamics of plasmons in graphene nanoribbons. We employ a terahertz pump − terahertz probe technique at the plasmon frequency and observe a strong saturation of plasmon absorption followed by a 10 ps relaxation time. The observed nonlinearity is enhanced by 2 orders of magnitude compared to unpatterned graphene with no plasmon resonance. We further present a thermal model for the nonlinear plasmonic absorption that supports the experimental results. The model shows that the observed strong linearity is caused by an unexpected red shift of plasmon resonance together with a broadening and weakening of the resonance caused by the transient increase in electron temperature. The model further predicts that even greater resonant enhancement of the nonlinear response can be expected in high-mobility graphene, suggesting that nonlinear graphene plasmonic devices could be promising candidates for nonlinear optical processing.
Keywords: Graphene, plasmons, nonlinear, pump−probe, terahertz

Publ.-Id: 23451 - Permalink


The twofold nature of Coulomb scattering in graphene
König-Otto, J. C.; Mittendorff, M.; Winzer, T.; Malic, E.; Knorr, A.; Pashkin, A.; Schneider, H.; Helm, M.; Winnerl, S.;
Utilizing the anisotropy of the optical excitation in graphene, we reveal the twofold nature of Coulomb scattering in graphene. The initial non-equilibrium charge carrier distribution in graphene created by linearly polarized light possesses a pronounced anisotropy, which has been observed in our recent experiment [1]. In the present study we perform polarization-dependent pump-probe measurements using a photon energy of 88meV to suppress efficiently the optical phonon scattering as the photon energy is below the optical phonon energy (~200meV). In this case the relaxation dynamics leading to an isotropic distribution is dominated by noncollinear Coulomb scattering. By varying the pump fluence over a range of several orders of magnitudes we are able to successfully control the efficiency of this process (see Fig. 1). This reveals a surprising twofold nature of Coulomb scattering in graphene: Whereas collinear Coulomb scattering is known to be a very fast process on the fs timescale, noncollinear scattering is remarkably slow, resulting in a thermalization time of several ps in our experiment. Our experimental findings are complemented by the results of microscopic modelling in which the carrier injection and relaxation dynamics is calculated by solving graphene Bloch equations including orientational phase and energy relaxation in Born-Markov approximation.

References
[1] M. Mittendorff et al., Nano Lett. 14, 1504 (2014).
  • Poster
    Graphene Week 2016, 13.-17.06.2016, Warszawa, Polska

Publ.-Id: 23450 - Permalink


Slow noncollinear Coulomb scattering in the vicinity of the Dirac point in graphene
König-Otto, J.; Mittendorff, M.; Winzer, T.; Kadi, F.; Malic, E.; Knorr, A.; Berger, C.; de Heer, W. A.; Pashkin, A.; Schneider, H.; Helm, M.; Winnerl, S.;
The Coulomb scattering dynamics in graphene in energetic proximity to the Dirac point is investigated by polarization resolved pump-probe spectroscopy and microscopic theory. Collinear Coulomb scattering rapidly thermalizes the carrier distribution in k-directions pointing radially away from the Dirac point. Our study reveals, however, that in almost intrinsic graphene full thermalization in all directions relying on noncollinear scattering is much slower. For low photon energies, carrier-optical-phonon processes are strongly suppressed and Coulomb mediated noncollinear scattering is remarkably slow, namely on a ps timescale. This effect is very promising for infrared and THz devices based on hot carrier effects.

Publ.-Id: 23448 - Permalink


Fast graphene-based hot-electron bolometer covering the spectral range from terahertz to visible
Mittendorff, M.; Kamann, J.; Eroms, J.; Weiss, D.; Drexler, C.; Ganichev, S. D.; Kerbusch, J.; Erbe, A.; Suess, R. J.; Murphy, T. E.; Chatterjee, S.; Kolata, K.; Ohser, J.; König-Otto, J. C.; Schneider, H.; Helm, M.; Winnerl, S.;
By using broadband absorber materials, bolometric detectors can typically cover an extremely large spectral range. However, since their response relies on the lattice temperature of the employed material, they exhibit slow response times. Hot electron bolometers (HEBs), on the other hand, can be extremely fast, because they exploit a change in device resistance caused by a varying electron temperature. A major drawback of HEBs based on superconductors is the required cooling to very low temperatures. We have developed a detector for room temperature operation, where the broadband absorption of the gapless material graphene is utilized. To this end, a graphene flake grown by chemical vapor deposition (CVD) is transferred to a SiC substrate and coupled to a logarithmic periodic antenna. Fast detection with a rise time of 40 ps is demonstrated for frequencies ranging from 0.6 THz to 390 THz [1]. Interestingly, the detector properties do not deteriorate for wavelength within the Reststrahlen band of SiC (25 – 50 THz). With a noise-equivalent power of 20 µW/Hz½ (800 µW/Hz½) in the near infrared (mid- and far infrared) the detector is capable of recording pulses with energies of the order of 10 pJ (1 nJ). We show that the detector is a versatile device for timing measurements in multi-color ultrafast spectroscopy studies.
Keywords: Detector, graphene, fast detctor, broadband detector
  • Lecture (Conference)
    7th international workshop on terahertz technology and applications, 15.-16.03.2016, Kaiserslautern, Deutschland

Publ.-Id: 23447 - Permalink


Graphene-based fast hot-electron bolometer with bandwidth from THz to VIS
Mittendorff, M.; Kamann, J.; Eroms, J.; Weiss, D.; Drexler, C.; Ganichev, S. D.; Kerbusch, J.; Erbe, A.; Suess, R. S.; Murphy, T. E.; König-Otto, J. C.; Schneider, H.; Helm, M.; Winnerl, S.;
We present a fast detector (rise time 40 ps) operating at room temperature that is capable to detect radiation from the THz to visible spectral range (demonstrated wavelengths 500 µm – 780 nm) [1]. The detector consists of a CVD-grown graphene flake contacted by a broadband logarithmic periodic antenna. SiC acts as a substrate material that does not interfere with the detection mechanism in the desired frequency range, even within the Reststrahlen band of SiC (6 – 12 µm). The detector is ideal for timing purposes. Near infrared (mid- and far infrared) pulse energies of the order of 10 pJ (1 nJ) are sufficient to obtain good signal-to-noise ratios. We suggest that the bandwidth is limited by the antenna dimensions (typically several mm) on the long wavelength side and by the bandgap of SiC (380 nm) on the short wavelength side.
[1] M. Mittendorff et al., Opt. Express 23, 28728 (2015).
Keywords: detector, graphene, fast detector, broadband detector
  • Lecture (Conference)
    DPG-Frühjahrstagung der Sektion Kondensierte Materie, 06.-11.03.2016, Regensburg, Deutschland

Publ.-Id: 23446 - Permalink


Noncollinear Coulomb scattering in graphene
König-Otto, J.; Mittendorff, M.; Winzer, T.; Malic, E.; Knorr, A.; Pashkin, A.; Schneider, H.; Helm, M.; Winnerl, S.;
Utilizing the anisotropy of the optical excitation in graphene, we reveal the twofold nature of Coulomb scattering in graphene. The initial nonequilibrium charge carrier distribution in graphene created by linearly polarized light possesses a pronounced anisotropy, which has been observed in our recent experiment [1]. In the present study we perform polarization-dependent pump-probe measurements using a photon energy of 88 meV to suppress efficiently the optical phonon scattering. In this case the relaxation dynamics leading to an isotropic distribution is dominated by noncollinear Coulomb scattering. By varying the pump fluence over a range of several orders of magnitudes we are able to successfully control the efficiency of this process. This reveals a surprising twofold nature of Coulomb scattering in graphene: Whereas collinear Coulomb scattering is known to be a very fast process on the fs timescale, noncollinear scattering is remarkably slow, resulting in a thermalization time of several ps in our experiment. Our experimental findings are complemented by the results of microscopic modelling.
[1] M. Mittendorff et al., Nano Lett. 14, 1504 (2014).
Keywords: graphene, ultrafast dynamics, anisotropy
  • Lecture (Conference)
    80. Jahrestagung der DPG und DPG-Frühjahrstagung, 06.-11.03.2016, Regensburg, Deutschland

Publ.-Id: 23445 - Permalink


Unusual Coulomb Effects in Graphene
Winnerl, S.;
After a brief overview on the ultrafast carrier dynamics in graphene we focus on two Coulomb-mediated effects. The first one is related to the very different scattering times for collinear versus non-collinear scattering. Collinear Coulomb scattering, due to many possibilities to fulfill energy and momentum conservation requirements, is extremely fast (sub-100 fs timescale). Non-collinear scattering, on the other hand, can be surprisingly slow, namely on the scale of a few ps. This observation is in contrast to the common belief that a non-equilibrium carrier distribution in graphene fully thermalizes on a sub-100 fs timescale. We show that polarization resolved pump-probe experiments at low photon energies, i.e. below the optical phonon energy of ~200 meV, allow one to trace the non-collinear Coulomb scattering and to control its efficiency by varying the pump fluence. The second surprising Coulomb effect is the direct observation of strong Auger scattering in Landau quantized graphene. The Auger scattering in this case can efficiently deplete an energy level while that level is optically pumped at the same time. Finally the potential of graphene for photonic and fast optoelectronic devices such as THz sources and detectors will be discussed.
Keywords: graphene, ultrafast dynamics
  • Lecture (others)
    Seminarvortrag im Rahmen des Graduiertenkollegs Electronic Properties of Carbon Based Nanostructures, 22.01.2016, Regensburg, Deutschland

Publ.-Id: 23444 - Permalink


Emittance compensation schemes for a superconducting rf injector
Vennekate, H.; Arnold, A.; Lu, P.; Murcek, P.; Teichert, J.; Xiang, R.;
Contemporary particle injector technologies provide different advantages depending on the chosen design. In the case of copper rf injectors these is primarily the high accelerating field, enabling the generation of high charge bunches with very low emittance. However, the cost of that is a comparably low repetition rate. DC guns, on the other hand, can provide higher repetition rates and consequently increased beam currents at lower beam quality, i.e., increased emittance. The concept of a superconducting rf injector offers the opportunity to combine the advantages of both these concepts. However, it demands special concepts for emittance compensation, as the common approach with overlapping magnetic fields during the rf acceleration interferes with the limitations of superconductivity. The ELBE SRF Gun project is one of the most advanced in this field. Gun II, the second SRF injector at the Electron Linear accelerator with high Brilliance and low Emittance (ELBE), introduces new features for emittance compensation which were studied in detail over the last years. One of these methods is the integration of a superconducting solenoid into the cryostat. Another method uses rf focusing by retracting the photocathode’s tip from the last cell of the resonator. This paper discusses both of these schemes by briefly outlining their setups, discussing results of numerical simulations of their impact, and presenting results of initial experimental beam measurements with Gun II.
Keywords: SRF Gun, Solenoid, RF Focusing, Emittance Compensation, Transverse Emittance

Publ.-Id: 23443 - Permalink


Plasmonic efficiency enhancement at the anode of strip line photoconductive terahertz emitters
Singh, A.; Winnerl, S.; König-Otto, J. C.; Stephan, D. R.; Helm, M.; Schneider, H.;
We investigate strip line photoconductive terahertz (THz) emitters in a regime where both the direct emission of accelerated carriers in the semiconductor and the antenna-mediated emission from the strip line play a significant role. In particular, asymmetric strip line structures are studied. The widths of the two electrodes have been varied from 2 µm to 50 µm. The THz emission efficiency is observed to increase linearly with the width of the anode, which acts here as a plasmonic antenna giving rise to enhanced THz emission. In contrast, the cathode width does not play any significant role on THz emission efficiency. This is a consequence of the emission being caused by photoexcited electrons while the effect of photoexcited holes is negligible.
Keywords: Terahertz emitters, photoconductivity, plasmonic antenna

Publ.-Id: 23441 - Permalink


A review of thermal processing in the subsecond range: semiconductors and beyond
Rebohle, L.; Prucnal, S.; Skorupa, W.;
Thermal processing in the subsecond range comprises modern, non-equilibrium annealing techniques which allow various material modifications at the surface without affecting the bulk. Flash lamp annealing (FLA) is one of the most diverse methods of short time annealing with applications ranging from the classical field of semiconductor doping to the treatment of polymers and flexible substrates. It still continues to extend to other material classes and applications, and becomes of interest for an increasing number of users.
In this review we present a short, but comprehensive and consistent picture about the current state of the art of FLA, sometimes also called pulsed light sintering. In the first part we take a closer look to the physical and technological background, namely to the electrical and optical specifications of flash lamps, the resulting temperature profiles and the corresponding implications on process-relevant parameters like reproducibility and homogeneity. The second part briefly considers the various applications of FLA starting with the classical task of defect minimization and ultra-shallow junction formation in Si, followed by further applications in Si technology, namely in the fields of hyperdoping, crystallization of thin amorphous films and photovoltaics. Subsequent chapters cover the topics of doping and crystallization in Ge and silicon carbide, doping of III-V semiconductors, diluted magnetic semiconductors, III-V nanocluster synthesis in Si, annealing of transparent conducting oxides and high-k materials, nanoclusters in dielectric matrices and the use of FLA for flexible substrates.
Keywords: flash lamp annealing, pulsed light sintering, semiconductors

Publ.-Id: 23440 - Permalink


Arguing on entropic and enthalpic first-order phase transitions in strongly interacting matter
Wunderlich, F.; Yaresko, R.; Kämpfer, B.;
The pattern of isentropes in the vicinity of a first-order phase transition is proposed as a key for a sub-classification. While the confinement–deconfinement transition, conjectured to set in beyond a critical end point in the QCD phase diagram, is often related to an entropic transition and the apparently settled gas-liquid transition in nuclear matter is an enthalphic transition, the conceivable local isentropes w.r.t. ”incoming” or ”outgoing” serve as another useful guide for discussing possible implications, both in the presumed hydrodynamical expansion stage of heavy-ion collisions and the core-collapse of supernova explosions. Examples, such as the quark-meson model and two-phase models, are shown to distinguish concisely the different transitions.

Publ.-Id: 23439 - Permalink


Laser assisted Breit-Wheeler and Schwinger processes
Nousch, T.; Otto, A.; Seipt, D.; Kämpfer, B.; Titov, A. I.; Blaschke, D.; Panferov, A. D.; Smolyansky, S. A.;
The assistance of an intense optical laser on electron-positron pair production by the Breit-Wheeler and Schwinger processes in XFEL fields is analyzed. The impact of a laser beam on high-energy photon collisions with XFEL photons consists in a phase space redistribution of the pairs emerging in the Breit-Wheeler sub-process. We provide numerical examples of the differential cross section for parameters related to the European XFEL. Analogously, the Schwinger type pair production in pulsed fields with oscillating components referring to a superposition of optical laser and XFEL frequencies is evaluated. The residual phase space distribution of created pairs is sensitive to the pulse shape and may differ signifcantly from transiently achieved mode occupations.

Publ.-Id: 23438 - Permalink


Electromagnetic probes of a pure-glue initial state in nucleus-nucleus collisions at energies available at the CERN Large Hadron Collider
Vovchenko, V.; Karpenko, I. A.; Gorenstein, M. I.; Satarov, L. M.; Mishustin, I. N.; Kämpfer, B.; Stöcker, H.;
Partonic matter produced at the early stage of ultrarelativistic nucleus-nucleus collisions is assumed to be composed mainly of gluons, but quarks and antiquarks are produced at later times.
The dynamical evolution of this chemically nonequilibrium system is described by the ideal (2+1)–dimensional hydrodynamics with a time dependent (anti)quark fugacity. The equation of state is taken as a linear interpolation of the lattice data for the pure gluonic matter and the chemically equilibrated quark-gluon plasma. The spectra and elliptic flows of thermal dileptons and photons are calculated for central Pb+Pb collisions at the LHC energy. The results are obtained assuming different equilibration times, including the case when the complete chemical equilibrium of partons is reached already at the initial stage. It is shown that a suppression of quarks at early times leads to a significant reduction of the invariant mass spectra of dileptons, but a rather modest suppression of the pT -distributions of direct photons. It is demonstrated that a noticeable enhancements of photon and dilepton elliptic flows might be a good signature of the pure glue initial state.

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Publ.-Id: 23437 - Permalink


Spectral caustics in laser-assisted x-ray Compton scattering
Seipt, D.; Surzhykov, A.; Fritzsche, S.; Kämpfer, B.;
We study the process of laser-assisted Compton scattering: The Compton scattering of x-rays from an XFEL off electrons that are driven by a relativistically intense short optical laser pulse. The frequency spectrum of the laser-assisted Compton radiation shows a broad plateau in the vicinity of the laser-free Compton line due to a nonlinear mixing between x-ray and laser photons [1]. We observe sharp peak structures in the plateau region. These structures are interpreted as spectral caustics by using a semiclassical analysis of the laser-assisted QED matrix element, relating the caustic peak positions to the laser-driven electron motion [2].
  • Contribution to external collection
    in: Jahresbericht 2015 Helmholtz-Institut Jena (HIJ):, Jena: HIJ, 2016

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Publ.-Id: 23436 - Permalink


Bonding structure and morphology of chromium oxide films grown by pulsed-DC reactive magnetron sputter deposition
Gago, R.; Vinnichenko, M.; Hübner, R.; Redondo-Cubero, A.;
Chromium oxide (CrOx) thin films were grown by pulsed-DC reactive magnetron sputter deposition in an Ar/O2 discharge as a function of the O2 fraction in the gas mixture (f) and for substrate temperatures, Ts, up to 450 ºC. The samples were analysed by Rutherford backscattering spectrometry (RBS), spectroscopic ellipsometry (SE), atomic force microscopy (AFM), scanning (SEM) and transmission (TEM) electron microscopy, X-ray diffraction (XRD), and X-ray absorption near-edge structure (XANES). On unheated substrates, by increasing f the growth rate is higher and the O/Cr ratio (x) rises from ~2 up to ~2.5. Inversely, by increasing Ts the atomic incorporation rate drops and x falls to ~1.8 . XRD shows that samples grown on unheated substrates are amorphous and that nanocrystalline Cr2O3 (x = 1.5) is formed by increasing Ts. In amorphous CrOx , XANES reveals the presence of multiple Cr environments that indicate the growth of mixed-valence oxides, with progressive promotion of hexavalent states with f. XANES data also confirms the formation of single-phase nanocrystalline Cr2O3 at elevated Ts. These structural changes also reflect on the optical and morphological properties of the films.
Keywords: oxide materials; vapour deposition; atomic scale structure; NEXAFS/XANES

Publ.-Id: 23435 - Permalink


Attachment of hydrophobic particles to the surface of an immersed gas bubble
Lecrivain, G.; Yamamoto, R.; Hampel, U.; Taniguchi, T.;
The transport of colloidal particles at the fluidic interface of a binary fluid is of significant importance to the flotation process. Flotation is a separation process in which hydrophobic particles attach to the surface of rising air bubbles while the undesired hydrophilic particles settle down the bottom of the cell to eventually be discharged. Current numerical models developed for the simulation of the particle attachment process are still at an early stage of development. The fine attaching particles have so far been modelled as point particles, thereby neglecting the deformation of the fluidic interface. Here the combination of the smooth profile method with an in-house binary fluid model is suggested to directly simulate the attachment of a single particle to an immersed bubble under various capillary numbers.
Keywords: Froth flotation, Three-phase system, Particle attachment
  • Contribution to proceedings
    81st Annual meeting of the Society of Chemical Engineers Japan, 13.-15.03.2016, Kansai University, Senriyama Campus, Japan
    Proceedings of the 81st Annual meeting of the Society of Chemical Engineers Japan

Publ.-Id: 23434 - Permalink


Proton Beams for Physics Experiments at OncoRay
Helmbrecht, S.; Fiedler, F.; Meyer, M.; Kaever, P.; Kormoll, T.;
Purpose: At the OncoRay center in Dresden at proton therapy facility is in operation. The first patient was treated in December 2014. The system is driven by an IBA (IBA Proton Therapy, Louvain-la-Neuve, Belgium) Cyclone 230 isochronous cyclotron with a maximum proton energy of 230 MeV. Patients are treated in one room equipped with a 360° rotating gantry. Besides patient treatment a strong focus is on research. A dedicated experimental room is part of the facility. In the current state of expansion this room is equipped with a fixed beam line. Beam energies between 70 and 230 MeV and currents up to about 120 nA at 230 MeV can be provided.
Materials and Methods: An in house developed control system (figure 1) allows for a parallel operation of the treatment and the experimental beamline. Absolute priority for the treatment room is ensured by the control software.
The beam current is controlled by a dedicated hardware directly. Continuous wave beams as well as pulsed beams with repetition rates up to 333 Hz with variable duty cycles are available. The beam is monitored by means of a segmented ionization chamber. The beam can be activated manually, for a defined time or until a certain charge has been reached at the beam exit. A direct continuance after a beam switch to the treatment room is possible.
Results: The proton therapy system itself is operated by an IBA team, that ensures excellent beam stability and availability. Since only one treatment room is present, experiments can be performed conveniently during the day shifts. Requests from the treatment room cause interruptions of 1-2 min duration in intervals of about 20 min.
Conclusions: In summary, the OncoRay center is equipped with an experimental beamline that combines the reliability and beam quality of a commercial clinical proton therapy system with the flexibility of an in house developed control system whose design parameters are governed by the needs of physical and translational research.
  • Poster
    ICTR-PHE 2016 - International Conference on Translational Research in Radio-Oncology - Physics for Health in Europe, 15.05.2016, Genf, Schweiz
  • Open Access LogoAbstract in refereed journal
    Radiotherapy and Oncology 118(2016)S1, S60-S61
    DOI: 10.1016/S0167-8140(16)30124-4

Publ.-Id: 23433 - Permalink


Comparison of a Separated Flow Response to Localized and Global-type Disturbances
Monnier, B.; Williams, D. R.; Weier, T.; Albrecht, T.;
The flow structure and lift response of a separated flow over an airfoil that is subjected to an impulsive type of pitching motion is compared to the response produced by a localized pulse disturbance at the leading edge of an airfoil. Time-resolved PIV data is used to obtain the velocity field on the suction surface of the airfoil. POD analysis shows that the majority of energy is contained within the first four modes. Strong similarities in the shapes of the POD basis functions are found, irrespective of the type of actuation (global or local). The time-varying coefficient of the second POD mode tracks the negative of the lift coefficient in each case. Basis functions from the localized actuation data were projected on the velocity field of the globally actuated flow to obtain a hybrid set of coefficients. The hybrid coefficients matched reasonably well with the coefficients obtained from the original POD analysis for the globally excited flow. Both types of actuation were found to generate very similar Lagrangian flow structures. The results suggest a certain degree of universality in the POD modes/flow structures for the separated flow over an airfoil, irrespective of the type of excitation.

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Publ.-Id: 23432 - Permalink


Simulation of liquid metal batteries
Weber, N.; Beckstein, P.; Galindo, V.; Herreman, W.; Landgraf, S.; Nore, C.; Stefani, F.; Weier, T.;
The increasing deployment of highly fluctuating renewable energy sources, as e.g. wind and solar power plants, demands for stationary energy storage. Pumped storage hydro power, which is the only technology widely used today, can not be applied in all places; new technologies are therefore required. A promising alternative is the liquid metal battery (LMB). Easy scale-up, low priced raw materials, a simple set-up, long life-time and extremely high current densities make it a promising candidate for grid-scale energy storage. Liquid metal batteries are built as a stable density stratification of two liquid metals, separated by a likewise liquid salt. During discharge, the upper metal will lose electrons; the ion will diffuse through the electrolyte layer and alloy there with the cathode metal. In order to build such batteries cheap, they have to be large; however, this implies currents in the order of kilo-amperes. The battery current and its interaction with magnetic fields may be the source of different instabilities, leading to a fluid flow in the liquid metal battery. Stirring the cathode may be advantageous by mixing or removing reaction products from the salt-cathode interface. However, very strong fluid flow may even wipe away the electrolyte layer and lead to a short-cirucit. This must be avoided.

We present a numerical model implemented in OpenFOAM, coupling the Navier-Stokes equation with Maxwell’s equations. The electric potential is determined by solving a Poisson equation; the current by Ohm’s law and the
magnetic field by Biot-Savart’s law. This model is used to simulate the Tayler instability in the batterie’s anode. A multi-region model, similar to chtMultiRegionFoam, is used to model electro-vortex flow. Finally, a multiphase model, based on multiphaseInterFoam, allows to simulate deformation of the electrolyte layer as well as metal pad rolling, known from aluminium reduction cells.
  • Lecture (Conference)
    11th OpenFOAM Workshop, 26.-30.06.2016, Guimarães, Portugal

Publ.-Id: 23431 - Permalink


Interaction of Eu(III) and Cm(III) with mucin – a key component of the human mucosa
Wilke, C.; Raff, J.; Barkleit, A.; Ikeda-Ohno, A.; Stumpf, T.;
Lanthanides (Ln) and actinides (An) could potentially be chemo- and radiotoxic when they are incorporated into the food chain after accidental releases to the environment. This spectroscopic study focuses on the interaction of Ln(III) and An(III) with mucin, one of the essential components of human mucosa, for better understanding of their behaviour in human gastrointestinal tract in case of oral ingestion. The first spectroscopic screening with TRLFS (Time-Resolved Laser-Induced Fluorescence Spectroscopy) revealed mucin as a fundamental binding partner of Eu(III) as well as of Cm(III) in the human gastrointestinal tract. Mucin is an important glycoprotein of the mucosa, working as an important protective barrier on the digestive system and functions. Mucin can interact with metal ions via a variety of their saccharides. This contribution is dedicated to the identification of dominant binding groups of Mucin with Ln(III) and An(III) by spectroscopy (TRLFS, IR, NMR) and thermodynamic calculations
Keywords: lanthanides, actinides, Eu(III), Cm(III), TRLFS, spectroscopy, mucin
  • Contribution to proceedings
    Goldschmidt, 26.06.-01.07.2016, Yokohama, Japan
  • Lecture (Conference)
    Goldschmidt, 26.06.-01.07.2016, Yokohama, Japan

Publ.-Id: 23430 - Permalink


Anisotropic metal growth on phospholipid nanodiscs via lipid bilayer expansion
Oertel, J.; Keller, A.; Prinz, J.; Schreiber, B.; Hübner, R.; Kerbusch, J.; Bald, I.; Fahmy, K.;
Self-assembling biomolecules provide attractive templates for the preparation of metallic nanostructures. However, the intuitive transfer of the “outer shape” of the assembled macromolecules to the final metallic particle depends on the intermolecular forces among the biomolecules which compete with interactions between template molecules and the metal during metallization. The shape of the bio-template may thus be more dynamic than generally assumed. Here, we have studied the metallization of phospholipid nanodiscs which are discoidal particles of ~ 10 nm diameter containing a lipid bilayer ~ 5 nm thick. Using negatively charged lipids, electrostatic adsorption of amine-coated Au nanoparticles was achieved and followed by electroless gold deposition. Whereas Au nanoparticle adsorption preserves the shape of the bio-template, metallization proceeds via invasion of Au into the hydrophobic core of the nanodisc. Thereby, the lipidic phase induces a lateral growth that increases the diameter but not the original thickness of the template. Infrared spectroscopy reveals lipid expansion and suggests the existence of internal gaps in the metallized nanodiscs, which is confirmed by surface-enhanced Raman scattering from the encapsulated lipids. Interference of metallic growth with non-covalent interactions can thus become itself a shape-determining factor in the metallization of particularly soft and structurally anisotropic biomaterials.
Keywords: metallization biotemplate infrared FTIR Raman SERS gold nanoparticle

Publ.-Id: 23429 - Permalink


Development of antioxidant COX-2 inhibitors as radioprotective agents for radiation therapy – a hypothesis-driven review
Laube, M.; Kniess, T.; Pietzsch, J.;
Radiation therapy (RT) evolved to be a primary treatment modality for cancer patients. Unfortunately, the cure or relief of symptoms is still accompanied by radiation-induced side effects with severe acute and late pathophysiological consequences. Inhibitors of cyclooxygenase-2 (COX-2) are potentially useful in this regard because radioprotection of normal tissue and/or radiosensitizing effects on tumor tissue have been described for several compounds of this structurally diverse class. This review aims to substantiate the hypothesis that antioxidant COX-2 inhibitors are promising radioprotectants because of intercepting radiation-induced oxidative stress and inflammation in normal tissue, especially the vascular system. For this, literature reporting on COX inhibitors exerting radioprotective and/or radiosensitizing action as well as on antioxidant COX inhibitors will be reviewed comprehensively with the aim to find cross-points of both and, by that, stimulate further research in the field of radioprotective agents.
Keywords: Coxibs, Cyclooxygenases, Normal tissue, NSAIDS, Oxidative stress, Radiation-induced vascular dysfunction, Radioprotection, Radiosensitization, Reactive oxygen/nitrogen species, Tumor models

Publ.-Id: 23428 - Permalink


Improving Performance of Two-Group Interfacial Area Transport Equation Models using Genetic Algorithms and High Resolution Experimental Data
Dave, A.; Manera, A.; Beyer, M.; Lucas, D.;
In the two-fluid transport model, the coupling of mass, momentum and energy transfer between phases is highly dependent on interfacial area transfer terms. Several research efforts in the past have been focused on the development of an interfacial area transport equation model (IATE), in order to eliminate the drawbacks of static flow regime maps currently used in best-estimate thermal-hydraulic system codes. The IATE attempts to model the dynamics that are involved in two phase flows by accounting for the different interaction mechanisms affecting bubble transport in the flow.
In general, current IATE models perform poorly in high void fraction flow regimes. As both models depend on closure relations that require empirically determined coefficients, a genetic algorithm is implemented to study their optimization. The preliminary study indicates that improvements are achievable by application of the genetic algorithm.
Optimization of coefficients for an entire set of high-resolution wire mesh sensor (WMS) data provided a single set of optimal coefficients. The application of WMS-optimized coefficients to external tests improved IATE performance for similar hydraulic diameters and provided a neutral change in performance for significantly smaller/larger hydraulic diameters. This is a crucial outcome as an optimized set of coefficients that provide significant improvement for a subset of experimental data – is shown to benefit performance in external data for which the coefficients are not specifically optimized.
Keywords: Interfacial area transport, Optimization, Genetic algorithm
  • Lecture (Conference)
    American Nuclear Society Annual Meeting 2016, 12.-16.06.2016, New Orleans LA, USA
  • Contribution to proceedings
    American Nuclear Society Annual Meeting 2016, 12.-16.06.2016, New Orleans LA, USA
    International Topical Meeting on Advances in Thermal Hydraulics 2016

Publ.-Id: 23427 - Permalink


Evaluating Performance of Two-Group Interfacial Area Transport Equation for Vertical Small and Large Diameter Pipes
Dave, A.; Manera, A.; Beyer, M.; Lucas, D.;
In the two-fluid transport model, the coupling of mass, momentum and energy transfer between phases is highly dependent on interfacial area transfer terms. Several research efforts in the past have been focused on the evelopment of an interfacial area transport equation model (IATE), in order to eliminate the drawbacks of static flow regime maps currently used in best-estimate thermal-hydraulic system codes. The IATE attempts to model the dynamics that are involved in two phase flows by accounting for the different interaction mechanisms affecting bubble transport in the flow.
The further development and validation of IATE models has been hindered by the lack of adequate experimental data in regions beyond the bubbly flow regime. At the Helmholtz-Zentrum Dresden Rossendorf (HZDR) experiments utilizing wire mesh sensors have been performed over all flow regimes, establishing a database of high-resolution (in space and time) data. Two sets of data from small and large diameter pipes fitted with wire mesh sensors are utilized in this work. Analysis of flow conditions in the bubbly, churn turbulent and annular flow regimes is presented.
The performance of the Fu-Ishii two-group model is evaluated against small diameter database. Results indicate good performance (< 10% error) for small group 1 bubbles, and poor performance for large group 2 bubbles. The Smith two-group large diameter IATE model is evaluated for the large diameter database. In low void-fraction regimes, the Smith model performs well. In high void-fraction regimes, there is poor group-wise interfacial area prediction – however the total interfacial area is erroneously predicted well as group-wise errors compensate each other. Overall, the study suggests that further efforts and re-evaluation of closure terms are needed in order to extend the range of validity of the IATE models.
Keywords: Interfacial area transport, Validation, Wire mesh sensor, Air-water
  • Lecture (Conference)
    American Nuclear Society Annual Meeting 2016, 12.-16.06.2016, New Orleans LA, USA
  • Contribution to proceedings
    American Nuclear Society Annual Meeting 2016, 12.-16.06.2016, New Orleans LA, USA
    International Topical Meeting on Advances in Thermal Hydraulics 2016

Publ.-Id: 23426 - Permalink


Modellierung von Tayler-Instabilität und Elektrowirbelströmungen in Flüssigmetallbatterien
Weber, N.;
Diese Arbeit behandelt numerisch die Fluiddynamik in Flüssigmetallbatterien. Insbesonders die Tayler-Instabilität und Elektrowirbelströmungen werden ausführlich betrachtet. Die Motivation der Untersuchungen besteht zum einen in einer Steigerung von Leistung und Sicherheit und zum anderen in der Senkung von Produktions- und Betriebskosten von Flüssigmetallbatterien.
Es wird ein Lösungsverfahren für zeitabhängige magnetohydrodynamische Strömungen entwickelt und in OpenFOAM implementiert. Die Basisversion des Lösers erlaubt die Analyse einer flüssige Elektrode. Eine Erweiterung dient der Untersuchung des Einflusses von Stromsammler und Zuleitung der Batterie. Simulationen werden vorwiegend für zylindrische, aber auch für quaderförmige Elektrodengeometrien durchgeführt.
Der Hauptteil der Arbeit widmet sich der stromgetriebenen Tayler-Instabilität, die in großen Batterien bei Strömen von einigen Kiloampere auftritt und dort zu einer Strömung in Form von Konvektionszellen führt. Das Auftreten, Wachstum und die Geschwindigkeiten dieser Instabilität werden analysiert und deren Bedeutung für die Batterie diskutiert. Zur Dämpfung bzw. Unterdrückung der Strömung werden eine Reihe von Gegenmaßnahmen vorgestellt und deren praktischer Nutzen bewertet. Der zweite, kürzere Teil der Arbeit befasst sich mit Elektrowirbelströmungen, deren Charakterisierung und ihren Wechselwirkungen mit der Tayler-Instabilität. Die besondere Bedeutung von Elektrowirbelströmungen für die Integrität der Elektrolytschicht sowie ihre Anwendbarkeit für die Verbesserung des Stofftransports in Flüssigmetallbatterien werden hervorgehoben.
Keywords: Tayler Instabilität, Elektrowirbelströmung; Flüssigmetallbatterie
  • Doctoral thesis
    TU Dresden, 2016

Publ.-Id: 23425 - Permalink


Superlattice growth and rearrangement during evaporation induced nanoparticle self-assembly
Josten, E.; Wetterskog, E.; Glavic, A.; Boesecke, P.; Feoktystov, A.; Brauweiler-Reuters, E.; Rücker, U.; Salazar-Alvarez, G.; Brückel, T.; Bergström, L.;
Understanding the assembly of nanoparticles into superlattices with well-defined morphology and structure is technologically important but challenging as it requires novel combinations of in-situ methods with suitable spatial and temporal resolution. In this study, we have followed evaporationinduced assembly during drop casting of superparamagnetic, oleate-capped γ-Fe2O3 nanospheres dispersed in toluene in real time with Grazing Incidence Small Angle X-ray Scattering (GISAXS) in combination with droplet height measurements and direct observation of the dispersion. The scattering data was evaluated with a novel method that yielded time-dependent information of the relative ratio of ordered (coherent) and disordered particles (incoherent scattering intensities), superlattice tilt angles, lattice constants, and lattice constant distributions. We find that the onset of superlattice growth in the drying drop is associated with the movement of a drying front across the surface of the droplet. We couple the rapid formation of large, highly ordered superlattices to the capillary-induced fluid flow. Further evaporation of interstitital solvent results in a slow contraction of the superlattice.
The distribution of lattice parameters and tilt angles was significantly larger for superlattices prepared by fast evaporation compared to slow evaporation of the solvent.
Keywords: magnetic nanoparticles, in-situ GISAXS, self-assembly, X-ray scattering, 3D nanoparticle superlattice

Publ.-Id: 23424 - Permalink


Vibrational spectroscopy of Ga+ ion implanted ta-C films
Berova, M.; Sandulov, M.; Tsvetkova, T.; Bischoff, L.; Boettger, R.; Abrashev, M.;
In the present work, low energy Ga+ ion beam implantation was used for the structural and optical properties modification of tetrahedral amorphous carbon (ta-C) thin films, using gallium (Ga+) as the ion species. Thin film samples (d~40nm) of ta-C, deposited by filtered cathodic vacuum arc (FCVA), have been implanted with Ga+ at ion energy E = 20 keV and ion doses D=3.1014÷3.1015 cm-2. The Ga+ ion beam induced structural modification of the implanted material results in a considerable change of its optical properties, displayed in a significant shift of the optical absorption edge to lower photon energies as obtained from optical transmission measurements. This shift is accompanied by a considerable increase of the absorption coefficient (photo-darkening effect) in the measured photon energy range (0.5÷3.0 eV). These effects could be attributed both to additional defect introduction and increased graphitisation, as well as to accompanying formation of bonds between the implanted ions and the host atoms of the target, as confirmed by infra-red (IR) and Raman measurements. The optical contrast thus obtained (between implanted and unimplanted film material) could be made use of for information archiving, in the area of high-density optical data storage, while using focused Ga+ ion beams.
Keywords: ta-C, ion implantation, Raman, FTIR, spectroscopy

Publ.-Id: 23423 - Permalink


Silicon nanoparticles: a platform towards multimodal imaging
Faramus, A.; Licciardello, N.; Ddungu, J. L. Z.; Singh, G.; Stephan, H.; de Cola, L.;
Multimodal imaging combines information from several imaging techniques in order to accurately image and diagnose various medical conditions. A well designed probe can offer imaging prospects using optical imaging, positron emission tomography using a radioactive label and magnetic resonance imaging.[1]
Silicon nanoparticles are an interesting material for biological and medical applications. These nanoparticles combine the low toxicity of silicon and the ultrasmall size (< 5 nm) achievable through wet chemistry techniques.[2] The surface termination of silicon nanocrystals can be functionalized from simple amino acid groups to photoemissive dyes, radiotracers and targeting agents, such as peptides, thus making silicon nanoparticles an interesting platform for targeted multimodal imaging.
After synthesis and purification, the crucial step towards the utilization of silicon nanoparticles as multimodal probes is the modification of the surface. An accurate quantification of the number of available functional groups is both important and a great challenge to determine.
Our research is focused on the surface modification and characterization of silicon nanocrystals and their use as imaging agent in biomedicine.

[1]. Louie A. Multimodality Imaging Probes: Design and Challenges. Chem.Rev. 2010, 110, 3146-3195. Doi:10.1021/cr9003538
[2]. Shiohara A., Lai P.-S., Northcote P, Tilley R.D. Sized controlled synthesis, purification, and cell studies with silicon quantum dots. Nanoscale. 2011, 8, 2040-3364. Doi: 10.1039/C1NR10458F
Keywords: silicon nanoparticle, surface modification, multimodal imaging, biomedical application
  • Lecture (Conference)
    E-MRS spring meeting 2016, 02.-06.05.2016, Lille, France

Publ.-Id: 23422 - Permalink


Improvement of Depth Resolution of VEPAS by Sputtering Techniques
Krause-Rehberg, R.; John, M.; Akhmadaliev, S.; Böttger, R.; Anwand, W.; Wagner, A.;
Variable energy positron annihilation spectroscopy (VEPAS) allows to measure depthdependent defect profiles. While the depth resolution is still in the nm range for low positron energies, it broadens strongly at higher penetration energies. The reason is the broad positron implantation profile often described as Makhov profile [1].
To avoid this problem and to determine real defect profiles in a depth of several µm, one can remove the surface step-by-step or continuously by sputtering the surface away, e.g. by low energy Ar ions. Of course, the advantage of VEPAS to have a non-destructing testing tool is lost. However, one gains from relatively sharp depth profile down to several µm and improved defect sensitivity in larger depth.
In the talk details of the sputtering process will be discussed and several examples of photovoltaic CIGS layers and defects after ion implantation in Si will demonstrate the power of this type of defect profiling.
Keywords: VEPAS, Positron annihilation spectroscopy, CIGS, Si, defects, ion implantation
  • Invited lecture (Conferences)
    14th International Workshop on Slow Positron Beam Techniques & Applications, 22.-27.05.2016, Matsue, Japan

Publ.-Id: 23420 - Permalink


Fe doped InAs: what is the exchange interaction?
Yuan, Y.; Hübner, R.; Potzger, K.; Liu, F.; Sawicki, M.; Dietl, T.; Helm, M.; Zhou, S.;
Fe doped InAs layers have been prepared by ion implantation and pulsed laser annealing. Fe ions exist in the +3 valence state when located in Indium sites, which indicates that Fe atoms do not introduce free carriers in the InAs layer and only act as the local spins. However, (In, Fe)As or (In, Fe)As codoped with Se (provide free electrons) exhibits typically superparamagnetic behavior, which is proven by both static and dynamic magnetic measurements. This is most probably due to the formation of Fe-rich nanoregions in the InAs matrix, similarly to the case of Cr-doped ZnTe [1]. However, the co-doping by Zn (which introduces free holes) increases both the saturation magnetization and the Curie temperature. A systematic comparison between (In, Fe)As, (In, Fe)As:Zn and (In, Fe)As:Se leads to the re-affirmation of the pd-exchange as the key gradient in dilute ferromagnetic semiconductors [2].

[1]. K. Kanazawa et al., Nanoscale, 6, 14667-14673 (2014)
[2]. T. Dietl et al., Science, 287, 1019-1022 (2000)
  • Lecture (Conference)
    DPG-Frühjahrstagung der Sektion Kondensierte Materie 2016, 06.-11.03.2016, Regensburg, Germany

Publ.-Id: 23419 - Permalink


Thallium dispersal and contamination in surface sediments from South China and its source identification
Liu, J.; Wang, J.; Chen, Y.; Shen, C.-C.; Jiang, X.; Xi, X.; Chen, D.; Lippold, H.; Wang, C.;
Thallium (Tl) is a non-essential element in humans, and it is considered to be highly toxic. In this study, the contents, sources, and dispersal of Tl were investigated in surface sediments from a riverine system (the western Pearl River Basin, China), whose catchment has been contaminated by mining and roasting of Tl-bearing pyrite ores. The isotopic composition of Pb and total contents of Tl and other relevant metals (Pb, Zn, Cd, Co, and Ni) were measured in the pyrite ores, mining and roasting wastes, and the river sediments. Widespread contamination of Tl was observed in the sediments across the river, with the highest concentration of Tl (17.3 mg/kg) measured 4 km downstream from the pyrite industrial site. Application of a modified Institute for Reference Materials and Measurement (IRMM) sequential extraction scheme in representative sediments unveiled that 60 - 90% of Tl and Pb were present in the residual fraction of the sediments. The sediments contained generally lower 206Pb/207Pb and higher 208Pb/206Pb ratios compared with the natural Pb isotope signature (1.2008 and 2.0766 for 206Pb/207Pb and 208Pb/206Pb, respectively). These results suggested that a significant fraction of non-indigenous Pb could be attributed to the mining and roasting activities of pyrite ores, with low 206Pb/207Pb (1.1539) and high 208Pb/206Pb (2.1263). Results also showed that approximately 6 - 88% of Tl contamination in the sediments originated from the pyrite mining and roasting activities. This study highlights that Pb isotopic compositions could be used for quantitatively fingerprinting the sources of Tl contamination in sediments.
Keywords: Tl contamination; Pb isotope; pyrite; binary model

Publ.-Id: 23418 - Permalink


CFD modelling of downward two phase pipe flow
Krepper, E.; Lucas, D.; Rzehak, R.;
A widely used approach to model two-phase bubbly flows for industrial applications is the Eulerian two-fluid framework of interpenetrating continua. The loss of small-scale physics caused by the averaging procedure has to be compensated by introduction of closure relations. These concern the momentum exchange between the phases, the effect of the bubbles on the liquid turbulence and bubble breakup and coalescence. The quest for models with a broad range of applicability allowing predictive simulations is an ongoing venture. A set of best available submodels was assembled and validated against different bubbly flow situations (Rzehak and Krepper 2013, 2015). The present contribution deals with two phase downward pipe flow. Experiments were performed at HZDR using an ultrafast X-ray tomographic measurement technique. Gas fraction distribution, gas velocities, and bubble size distributions were measured at different distances from the gas injection. Deduced from the experimental data, in some tests the complexity of the closure problem could be reduced imposing a fixed bubble size distribution. Considering the effect of bubble sizes on the closure relations the agreement of the simulations with the measurements could be improved remarkably.
Keywords: Multiphase flow, CFD, Euler-Eulerian approach, downward flow
  • Lecture (Conference)
    9th International Conference on Multiphase Flow, 22.-27.05.2016, Florenz, Italien
  • Contribution to proceedings
    9th International Conference on Multiphase Flow, 22.-27.05.2016, Florenz, Italien

Publ.-Id: 23417 - Permalink


Mobility and transport of copper(II) influenced by the microbial siderophore DFOB: Column experiment and modelling
Karimzadeh, L.; Lippmann-Pipke, J.; Franke, K.; Lippold, H.;
Acid Cu leaching from the European Kupferschiefer ore deposits is a challenge e.g. due to its high carbonate content. In this study, we investigated the transport behaviour of Cu under conditions related to a biohydrometallurgical leaching approach using neutrophil microorganisms in neutral to slightly alkaline solutions. We studied the effect of the microbial siderophore desferrioxamineB (DFOB) as a model leaching organic ligand on Cu mobility in column experiments with kaolinite. The results revealed that DFOB strongly enhances Cu mobility. The breakthrough of Cu occurs considerably earlier in the presence of DFOB than in the absence of the organic ligand. Furthermore, complete elution of Cu was observed at 5 pore volume exchanges faster compared to elution with deionized water. The established geochemical transport model shows good agreement with the experimental data and suggests a maximum efficiency at a Cu to DFOB molar ratio of 1:1. In addition, results of modelling revealed that in the absence of the ligand, a pH increase from 6.5 to 8.5 significantly retarded Cu breakthrough, whereas in the presence of DFOB, Cu breakthrough curves were nearly insensitive to pH changes and close to the breakthrough curve of a non-reactive tracer.
Keywords: Mobility of metals, Microbial siderophore DFOB, Kaolinite, Column experiment, Geochemical modelling

Publ.-Id: 23416 - Permalink


Review of Subcooled Boiling Flow Models
Krepper, E.; Ding, W.;
In this chapter the present capabilities of CFD-modelling for wall boiling in industrial applications are described. The basis is the Eulerian two-fluid framework of interpenetrating continua. From the first attempts heat flux partitioning algorithms were used to describe boiling at a heated wall. Based on a mechanistic model representation of the microscopic processes the framework is described by empirical correlations. The developments of the main correlations for the bubble size at detachment and for the nucleation site density are described. Different approaches for the bubble size in the bulk are presented. Further the extension of the conventional heat partitioning model towards the high heat flux will be also stated. Finally an outlook on further model improvement is given.
Keywords: CFD, two phase flow, wall boiling
  • Book chapter
    Guan Heng Yeoh: Handbook of Multiphase Flow Science and Technology, Singapore: Springer, 2017, 978-981-4585-86-6
    DOI: 10.1007/978-981-4585-86-6_20-1

Publ.-Id: 23415 - Permalink


Tuning the structure and crystal habit of mesocrystals using magnetic fields
Wetterskog, E.; Klapper, A.; Disch, S.; Josten, E.; Hermann, R.; Rücker, U.; Brückel, T.; Bergström, L.; Alvarez, G.-S.;
A precise control over the meso- and microstructure of ordered and aligned nanoparticle assemblies, i.e., mesocrystals, is essential in the quest of exploiting collective material properties for potential applications. In this work, we produce evaporation-induced self-assembled mesocrystals with different mesostructures and crystal habits based on iron oxide nanocubes by varying the nanocube size and shape, and by applying magnetic fields. A full 3D characterization of the mesocrystals was performed using image analysis, high-resolution scanning electron microscopy and Grazing Incidence Small Angle X-ray Scattering (GISAXS). This enables structural determination of e.g. multi-domain mesocrystals with complex crystal habits, and the quantification of interparticle distances with sub-nm precision. We find a lower size limit for crystallization in the absence of a magnetic field. Mesocrystals of small nanocubes (l = 8.6 – 12.6 nm) are isostructural with a body centered tetragonal (bct) lattice whereas mesocrystals assembly of the largest nanocubes in this study (l = 13.6 nm) additionally form a simple cubic (sc) lattice. The mesocrystal habit can be tuned from a square, hexagonal to star-like and pillar shapes depending on the particle size, shape, and the applied magnetic field strength. Finally, we outline a qualitative phase diagram of the evaporation-induced self-assembled superparamagnetic iron oxide nanocube mesocrystals based on nanocube edge length and magnetic field strength.
Keywords: iron oxide, nanoparticles, magnetic field, assembly, cubes, GISAXS, mesocrystal, superstructure, normal field instability

Publ.-Id: 23414 - Permalink


Micrometer-sized highly ordered 3D nanoparticle superlattices investigated by microresonator ferromagnetic resonance
Josten, E.; Narkowicz, R.; Kakay, A.; Meertens, D.; Banholzer, A.; Bergström, L.; Suter, D.; Brückel, T.; Lenz, K.; Fassbender, J.ORC; Lindner, J.
Magnetic nanoparticles and their assembly into highly correlated structures are of great interest for future applications as e.g. spin-based data storage. These systems are not only distinguished by the obvious miniaturization but by the novel physical properties emerging due to their limited size and ordered arrangement. These superstructures are formed from nanometer-sized building blocks - ordered like atoms in a crystal - which renders them a new class of materials.

Fundamental investigation of magnetic nanostructures represents an important step towards the control and understanding of these systems. Recently, single micrometer-sized 3-dimensional nanoparticle assemblies (so called mesocrystal) became available, exhibiting a high degree of structural order close to that of an atomic crystal. This system provides a good basis for the magnetic investigation of static and dynamic processes inside and of the nanoparticle superstructure.

Microresonators, provide a straightforward method for the investigation of static and dynamic magnetic properties of nm and micrometer sized objects using ferromagnetic resonance (FMR) [1,2]. Due to the much higher filling factor as compared to conventional microwave cavities, they offer several orders of magnitude increased sensitivity. A focused ion beam (FIB) approach is used to isolate an individual 3D mesocrystal from an ensemble [3] and to transfer it into a microresonator loop. The FMR study reveals the dynamic magnetic properties and magnetic anisotropy of the single mesocrystal - an object composed of highly ordered nanoparticles.
Keywords: magnetic nanoparticles, self-assembly, mesocrystals, microresonator, FMR
  • Poster
    603. Wilhelm und Else Heraeus-Seminar, Magnonics, Spin Waves Connecting Charges, Spins and Photons, 06.-08.01.2016, Physikzentrum Bad Honnef, Deutschland
  • Lecture (Conference)
    MMM Intermag, 11.-15.01.2016, San Diego, USA

Publ.-Id: 23413 - Permalink


How to catch the generation Y: Identifying consumers of ecological innovations among youngsters
Gurtner, S.; Soyez, K.;
The economic damage of environmental pollution is remarkable, thus protecting the environment has become a pressing issue during the last decades. Consequently, for companies there is an obvious need to consider environmental issues in product development and to understand why consumers adopt ecological innovations. The success of eco-innovations, however, depends on the individual adoption decision of the consumer. Hence, the question arises, why do consumers adopt ecological innovations? By integrating two areas of consumer characteristics, namely environmental consciousness and consumer innovativeness with a special focus of young consumers as the next generation of eco-innovators, the present study provides an answer to this question. Furthermore, we focus on the promising market segment of young consumers as potential agents of change. In total 446 young consumers were surveyed. The results provide insights on what drives eco-innovativeness and thus, how to market new eco-logical products. Structural equation modeling led to the result that joyful consumption is an important antecedent of domain-specific eco-innovativeness. Additionally, a biospheric value orientation leads to higher eco-innovativeness, whereas altruistic values reduce ecoinnovativeness.
The results show that practitioners and product designers have to take into account not only the benefit for nature but also the hedonic component of a new product.
Keywords: consumer innovativeness, new product adoption, eco-innovations, structural equation modeling, generation Y, young consumers

Publ.-Id: 23412 - Permalink


Numerical simulations for the DRESDYN precession dynamo
Giesecke, A.; Gundrum, T.; Stefani, F.; Gerbeth, G.;
In a next generation dynamo experiment currently under development at Helmholtz-Zentrum Dresden-Rossendorf (HZDR) a fluid flow of liquid sodium, solely driven by precession, will be considered as a possible source for magnetic field generation. We will present results from non-linear hydrodynamic simulations with moderate precessional forcing dedicated to the planned experiment.
Our results have been used for flow models in kinematic dynamo simulations in order to determine whether a precession driven flow will be capable to drive a dynamo at experimental conditions and to limit the parameter space within which the occurrence of dynamo action is most promising.
Keywords: dynamo precession DRESDYN
  • Lecture (Conference)
    PAMIR 2016 International Conference Fundamental and Applied MHD, 20.-24.06.2016, Cagliari, Italia
  • Contribution to proceedings
    PAMIR 2016 International Conference Fundamental and Applied MHD, 20.-24.06.2016, Cagliari, Italia

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Publ.-Id: 23411 - Permalink


Numerical simulations of precession driven flows and their ability to drive a dynamo.
Giesecke, A.; Stefani, F.;
In a next generation dynamo experiment currently under development at Helmholtz-Zentrum Dresden-Rossendorf (HZDR) a fluid flow of liquid sodium, solely driven by precession, will be considered as a possible source for magnetic field generation.

In my talk I will present results from hydrodynamic simulations of a precession driven flow in cylindrical geometry. In a second step, the velocity fields obtained from the hydrodynamic simulations have been applied to a kinematic solver for the magnetic induction equation in order to determine whether a precession driven flow will be capable to drive a dynamo at experimental conditions.

It turns out that excitation of dynamo action in a precessing cylinder at moderate precession rates is difficult and future dynamo simulations are required in more extreme parameter regimes where a more complex fluid flow is observed in water experiments which is supposed to be beneficial for dynamo action.
Keywords: dynamo precession DRESDYN
  • Invited lecture (Conferences)
    PASC16 - Platform for Scientifik Computing, 08.-10.06.2016, Lausanne, Switzerland

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Publ.-Id: 23410 - Permalink


Measurement of isomeric ratios for 89g,mZr, 91g,mMo, and 97g,mNb in the bremsstrahlung end-point energies of 16 and 45-70 MeV
Naik, H.; Kim, G. N.; Schwengner, R.; Kim, K.; Zaman, M.; Yang, S. C.; Shin, S. G.; Kye, Y.-U.; Massarczyk, R.; John, R.; Junghans, A.; Wagner, A.; Goswami, A.; Cho, M.-H.;
The independent isomeric yield ratios of 89g,mZr from the nat Zr(gamma,xn) reactions and those of 91g,mMo and 97g,m Nb from the nat Mo(g,x) reactions with the bremsstrahlung end-point energy of 45 - 70 MeV were determined by an off-line gamma-ray spectrometric technique using the 100 MeV electron linac at the Pohang Accelerator Laboratory, Korea. The isomeric yield ratios of 89g,mZr and 97g,mNb from the nat Zr(g,xn) and nat Mo(gamm,x) reactions at the bremsstrahlung end-point energy of 16 MeV were also determined by the same technique using the 20 MeV electron linac at Helmholtz-Zentrum Dresden-Rossendorf, Germany. The measured isomeric yield ratios of 89g,mZr, 91g,mMo, and 97g,mNb were compared with literature data to examine the role of the Giant Dipole Resonance (GDR). The isomeric yield ratios of the 89g,mZr, 91g,mMo, and 97g,mNb from the above reactions were also calculated by using the computer code TALYS 1.6 and compared with the experimental data to examine the validity of the theoretical model for independent isomeric yield ratio calculations.
Keywords: Photodissociation, Photoactivation, isomeric yield ratios.

Publ.-Id: 23409 - Permalink


Multidimensional “smart Kd-matrices” for realistic description of sorption processes
Stockmann, M.; Brendler, V.; Flügge, J.; Noseck, U.;
Sorption on mineral surfaces is an important retardation process to be considered in safety assessments of both chemotoxic and radioactive waste repositories. Most often conventional conservative concepts with temporally and spatially constant distribution coefficients (Kd values) are applied in reactive transport simulations.
In this work, the reactive transport program r³t is extended towards a more realistic description of the contaminant migration by implementing pre-computed multidimensional smart Kd matrices that are able to reflect changing geochemical conditions, e.g. caused by climatic changes.
Three computer codes were coupled to form one tool: PHREEQC, UCODE and SIMLAB. This strategy has various benefits: (1) One can calculate smart Kd values for a reasonable numbers of environmental parameter combinations; (2) It is possible to perform uncertainty and sensitivity analysis based on such smart Kd matrices; (3) The approach is highly flexible with respect to chemical reactions and environmental conditions; (4) The overall methodology is much more efficient in computing time than a direct coupling of the geochemical speciation code with the transport code r3t.
The capability of this new methodology is demonstrated for the sorption of repository-relevant radionuclides on a natural sandy aquifer. This proof-of-concept is able to describe the sorption behavior in dependence of changing geochemical conditions quite well.
Keywords: Waste Disposal, Safety Assessment; Smart Kd; Sorption; Radionuclides; Sensitivity and Uncertainty Analysis
  • Lecture (Conference)
    Water-Rock Interaction, 16.-21.10.2016, Évora, Portugal

Publ.-Id: 23408 - Permalink


Metal leaching from Kupferschiefer using bulk and biotechnologically produced organic acids
Kostudis, S.; Bachmann, K.; Kutschke, S.; Pollmann, K.; Gutzmer, J.;
The European Kupferschiefer deposits constitute a challenging local resource of base metals such as copper. In order to exploit them both efficiently and environmentally benignly, biotechnological leaching approaches are investigated. Commonly used acidophilic bioleaching is limited by high carbonate content of up to 18 % resulting in an increased pH value of more than 2. Hence, alternative processes such as neutral leaching are tested. We could show that using organic acids in neutral pH range has a higher leaching impact than in acidic milieu.
The paper summarises research results on bioleaching of copper from Kupferschiefer ore in neutral to alkaline environment: Glutamic and citric acid were investigated regarding their leaching performance depending on pH, particle size and temperature. Furthermore the leaching performance of biotechnologically produced citric acid was investigated. For that purpose the yeast Yarrowia lipolytica was grown on raw glycerol, and leaching effect of the cultivation supernatant was ascertained.
  • Lecture (Conference)
    Biohydromet'16, 20.-22.06.2016, Falmouth, United Kingdom

Publ.-Id: 23407 - Permalink


Further insights into the chemistry of the Bi-U-O system
Popa, K.; Prieur, D.; Manara, D.; Naji, M.; Vigier, J.-F.; Martin, P.; Blanco, O. D.; Scheinost, A. C.; Prüssmann, T.; Vitova, T.; Raison, P. E.; Somers, J.; Konings, R. J. M.;
Cubic fluorite-type phases have been reported in the UIVO2-Bi2O3 system for the entire compositional range, but an unusual non-linear variation of the lattice parameter with uranium substitution has been observed. In the current extensive investigation of the uranium(IV) oxide - bismuth (III) oxide system, this behaviour of the lattice parameter evolution with composition has been confirmed and its origin identified. Even under inert atmosphere at 800 oC, UIV oxidises to UV/UVI as a function of the substitution degree. Thus, using a combination of three methods (XRD, XANES and Raman) we have identified the formation of the BiUVO4 and Bi2UVIO6 compounds, within this series. Moreover, we present here the Rietveld refinement of BiUVO4 at room temperature and we report the thermal expansion of both BiUVO4 and Bi2UVIO6 compounds.
Keywords: XRD XANES XAFS Raman lead bismuth eutectic fast reactor

Publ.-Id: 23406 - Permalink


Simulating spectral detectors - synthetic radiation diagnostics with PIConGPU and ClaRa
Pausch, R.; Debus, A.; Huebl, A.; Irman, A.; Krämer, J.; Steiniger, K.; Widera, R.; Schramm, U.; Bussmann, M.;
We present both the in-situ far field radiation diagnostics in the particle-in-cell code PIConGPU and the offline radiation diagnostic code ClaRa. The first was developed to close the gap between simulated plasma dynamics and radiation observed in laser plasma experiments. The second is used to quantitatively simulate radiation observed in e.g. Thomson scattering experiment. Both methods are based on the far field approximation of the Liénard-Wiechert potential. Their predictive capabilities, both qualitative and quantitative, have been tested against analytical models.

We will discuss the advantages of the in-situ approach of PIConGPU over ClaRa that allows predicting both coherent and incoherent radiation spectrally from infrared to x-rays and provides the capability to resolve the radiation polarization and determine the temporal and spatial origin of the radiation. Furthermore, we explain why the direct integration into the highly-scalable GPU framework of PIConGPU allows computing radiation spectra for thousands of frequencies, hundreds of detector positions and billions of particles efficiently.

In this talk we will demonstrate these capabilities on resent simulations of laser wakefield acceleration (LWFA), high harmonics generation during target normal sheath acceleration (TNSA) and Thomson scattering during laser electron interactions.
Keywords: radiation, synthetic diagnostics, spectra, ClaRa, PIConGPU, LWFA, HHG, TNSA, Thomson scattering, GPU, PHOENIX
  • Poster
    2. Annual MT Meeting, 08.-10.03.2016, Karlsruhe, Deutschland

Publ.-Id: 23405 - Permalink


Radiation as synthetic diagnostic in the particle-in-cell code PIConGPU
Pausch, R.; Debus, A.; Huebl, A.; Steiniger, K.; Widera, R.; Bussmann, M.; Schramm, U.;
A brief talk starting on how to simulate laser plasma interactions for laser driven accelerators and light sources and conclude on how simulating radiation on top of the laser plasma simulation can give insights for diagnostics in experiments.
Keywords: PIConGPU, laser, plasma, LWFA, radiation, spectra
  • Lecture (Conference)
    Second MT Student Retreat, 07.-08.03.2016, Karlsruhe, Deutschland

Publ.-Id: 23404 - Permalink


The inverse-trans-influence as a general principle of f-block chemistry
Gregson, M.; Lu, E.; Mills, D. P.; Tuna, F.; Mcinnes, E. J. L.; Hennig, C.; Scheinost, A. C.; Mcmaster, J.; Lewis, W.; Blake, A. J.; Kerridge, A.; Liddle, S. T.;
Across the periodic table the trans-influence operates, where tightly-bonded ligands selectively lengthen mutually-trans metal-ligand bonds. Conversely, in high oxidation state actinide complexes the inverse-trans-influence (ITI) operates, where normally cis strongly-donating ligands instead reside trans and actually strengthen each other. However, restricted to high valent actinyls and a few uranium(V/VI) complexes, over decades the ITI has had limited scope in an area with few unifying rules. Here, we report cerium, uranium, and thorium bis(carbene) complexes with trans C=M=C cores where characterization data consistently suggest the presence of an ITI. By applying appropriate metal-ligand-matching, this work now demonstrates the occurrence of the ITI beyond high oxidation state 5f metals extended to encompass mid-range oxidation state actinides and lanthanides. Thus, the ITI emerges as an overarching f-block principle.
Keywords: actinides lanthanides coordination chemistry cerium uranium thorium XAFS

Publ.-Id: 23403 - Permalink


99mTc-Cyclopentadienyl Tricarbonyl Chelate-Labeled Compounds as Selective Sigma‑2 Receptor Ligands for Tumor Imaging
Li, D.; Chen, Y.; Wang, X.; Deuther-Conrad, W.; Chen, X.; Jia, B.; Dong, C.; Steinbach, J.; Brust, P.; Liu, B.; Jia, H.;
We have designed and synthesized a series of cyclopentadienyl tricarbonyl rhenium complexes containing a 5,6-dimethoxyisoindoline or a 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline pharmacophore as σ2 receptor ligands. Rhenium compound 20a possessed low nanomolar σ2 receptor affinity (Ki = 2.97 nM) and moderate subtype selectivity (10-fold). Moreover, it showed high selectivity toward vesicular acetylcholine transporter (2374-fold), dopamine D2L receptor, NMDA receptor, opiate receptor, dopamine transporter, norepinephrine transporter, and serotonin transporter. Its corresponding radiotracer [99mTc]20b showed high uptake in a time- and dose-dependent manner in DU145 prostate cells and C6 glioma cells. In addition, this tracer exhibited high tumor uptake (5.92% ID/g at 240 min) and high tumor/blood and tumor/muscle ratios (21 and 16 at 240 min, respectively) as well as specific binding to σ receptors in nude mice bearing C6 glioma xenografts. Small animal SPECT/CT imaging of [99mTc]20b in the C6 glioma xenograft model demonstrated a clear visualization of the tumor at 180 min after injection.

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Publ.-Id: 23402 - Permalink


PET imaging and biodistribution studies with ultrasmall nanoparticles
Licciardello, N.; Hunoldt, S.; Faramus, A.; Prasetyanto, E. A.; Bergmann, R.; Silvestrini, S.; Maggini, M.; Stephan, H.; de Cola, L.;
For the past decade, renally clearable ultrasmall nanoparticles (sub-10 nm size) have attracted enormous attention for biomedical applications[1]. In this direction, ultrasmall silicon nanoparticles (Si NPs) and carbon “quantum” dots (CQDs) are gaining in importance[2, 3]. These quantum-sized particles display tunable photoluminescence, they are highly resistant against photo-bleaching, chemically stable after functionalization and biocompatible. Covalent functionalization of the surface with appropriate bifunctional chelator agents (BFCAs) for radiometals such as 99mTc, 111In, 64Cu, 68Ga enabling SPECT or PET, and simultaneously targeting vector molecules opens the avenue for the development of promising targeted dual-labelled imaging agents.
Here we report on the synthesis and characterization of Si NPs and CQDs (size < 5 nm), containing 64CuII-NOTA for PET imaging. The biodistribution data demonstrate that the 64Cu-labelled particles are rapidly excreted from the body using the renal pathway. In particular, the surface charge of Si NPs and CQDs seems to influence the biodistribution pattern.

Work financially supported by Helmholtz Virtual Institute “Nano-Tracking”, Agreement No. VH-VI-421


[1] B. H. Kim, M. J. Hackett, J. Park, T. Hyeon, Chemistry of Materials 2014, 26, 59-71

[2] Tu, C., X. Ma, A. House, S. M. Kauzlarich, A. Y. Louie, ACS Medicinal Chemistry Letters 2011, 2, 285

[3] Hong, G., S. Diao, A. L. Antaris, H. Dai, Chemical Reviews 2015, 115, 10816–10906
  • Lecture (Conference)
    E-MRS spring meeting 2016, 02.-06.05.2016, Lille, France

Publ.-Id: 23401 - Permalink


Synthesis and characterization of ultrasmall nanoparticles for biomedical applications
Singh, G.; Hunoldt, S.; Faramus, A.; Licciardello, N.; Stephan, H.; de Cola, L.;
The synthesis of multimodal imaging agents is indeed a growing field and a lot of research is currently being done in this area because of its wide biomedical applications. The idea behind this research is to prepare a single molecule/nanoparticle which is suitable for two or more imaging techniques and thus can act as a multimodal imaging agent, for example, the combination of optical and nuclear imaging modalities may provide complementary information for improving diagnosis as well as the treatment of diseases. These imaging agents combat the limitations of sensitivity, spatial and temporal resolution and also tissue penetrability. The high hydrophilicity of the nanoparticles and fast renal clearance of the complex from the body are the major highlights.
Amine terminated ultrasmall Silicon nanoparticles of size <4 nm were synthesized by hydrothermal method and purified by dialysis. Sulfo-Cy5 and NOTA-Bn-SCN was attached selectively to the amine terminated Si USNPs. Next step would be the radiolabeling of the particles by 64Cu and could be used for the in vitro and in vivo studies. Bispidines can also be tried as a copper chelator in the complex. Further, we could also attach single domain antibodies via PEG linkers bearing maleimide group.
The substituents after coupling with the USNPs are assumed to act as excellent multimodal imaging agent which can be used for the cancer diagnosis and therapy.
Keywords: multimodal imaging agent, ultrasmall silicon nanoparticles, bispidines
  • Poster
    2nd International Symposium on Nanoparticles/Nanomaterials and Applications, 18.-21.01.2016, Caparica, Portugal

Publ.-Id: 23400 - Permalink


Closure of the Mott gap and formation of a superthermal metal in the Fröhlich-type nonequilibrium polaron Bose-Einstein condensate in UO2+x
Conradson, S.; Durakiewicz, T.; Tayal, A.; Andersson, D.; Bagus, P.; Baldinozzi, G.; Bishop, A.; Boland, K.; Bradley, J.; Byler, D.; Clark, D.; Conradson, D.; Espinosa-Faller, F.; Gilbertson, S. M.; Kas, J.; Kozimor, S.; Kvashnina, K.; Lezama-Pacheco, J.; Martucci, M.; Nordlund, D.; Rehr, J.; Rodriguez, G.; Seidler, G.; Valdez, J.;
Mixed valence O-doped UO2+x and photoexcited UO2 containing transitory U3+ and U5+ host a coherent polaronic quantum phase (CPQP) that exhibits the characteristics of a Fröhlich-type, nonequilibrium, phononcoupled Bose-Einstein condensatewhose stability and coherence are amplified by collective, anharmonic motions of atoms and charges. Complementary to the available, detailed, real space information from scattering and EXAFS, an outstanding question is the electronic structure. Mapping the Mott gap in UO2, U4O9, and U3O7 with O XAS and NIXS and UM5 RIXS shows that O doping raises the peak of the U5f states of the valence band by ∼0.4 eV relative to a calculated value of 0.25 eV. However, it lowers the edge of the conduction band by 1.5 eV vs the calculated 0.6 eV, a difference much larger than the experimental error. This 1.9 eV reduction in the gap width constitutes most of the 2–2.2 eV gap measured by optical absorption. In addition, the XAS spectra show a tail that will intersect the occupied U5f states and give a continuous density-of-states that increases rapidly above its constricted intersection. Femtosecond-resolved photoemission measurements of UO2, coincident with the excitation pulse with 4.7 eV excitation, show the unoccupied 5f states of UO2 and no hot electrons. 3.1 eV excitation, however, complements the O-doping results by giving a continuous population of electrons for several eV above the Fermi level. The CPQP in photoexcited UO2 therefore fulfills the criteria prescribed for a nonequilibrium condensate. The electron distributions resulting from both excitations persist for 5–10 ps, indicating that they are the final state that therefore forms without passing through the initial continuous distribution of nonthermal electrons observed for other materials. Three exceptional findings are:
(1) the direct formation of both of these long lived (>3–10 ps) excited states without the short lived nonthermal intermediate;
(2) the superthermal metallic state is as or more stable than typical photoinduced metallic phases; and
(3) the absence of hot electrons accompanying the insulating UO2 excited state. This heterogeneous, nonequilibrium, Fröhlich BEC stabilized by a Fano-Feshbach resonance therefore continues to exhibit unique properties.

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Publ.-Id: 23399 - Permalink


Benchmarking PET for geoscientific applications: 3D quantitative diffusion coefficient estimation in clay rock
Lippmann-Pipke, J.; Gerasch, R.; Schikora, J.; Kulenkampff, J.;
For the first time ever the diagonal anisotropic effective diffusion coefficient, Deff = (Dxx, Dyy, Dzz), was quantified in a geologic core material in one single object of investigation. That is possible due to the combination of the non-invasive observation of Na+ diffusion in Opalinus clay by means of GeoPET (PET: positron emission tomography) followed by quantitative 3D+t data evaluation by means of finite element numerical modelling (FEM). The extracted anisotropic effective diffusion coefficient parallel (||) and normal (|) to the bedding of the clay rock, Deff =(D||, D|, D||) are comparable to those of earlier experimental studies reported by (Van Loon, et al. 2004. ES&T 38, 5721-5728). They were obtained on the same type of geomaterial (Opalinus clay, Switzerland), but by invasive methods which requires sample aliquots. We consider this study as benchmark for the long-standing development of our GeoPET method. We suggest GeoPET based fluid flow transport visualization combined with computer based process simulation henceforth as gold standard for the effective transport parameter quantification in the geosciences.
Keywords: Benchmarking GeoPET, Ddiffusion, Opalinus clay, FEM simulation

Publ.-Id: 23398 - Permalink


Magnetic storage technology and spintronic applications
Fassbender, J.ORC
Review of magnetic storage technology and spintronic applications
Keywords: magnetic storage, spintronics
  • Lecture (others)
    Invited talk at ICT / Applied Materials, 09.03.2016, München, Deutschland

Publ.-Id: 23397 - Permalink


Ion beam modification of magnetic materials - revisited
Fassbender, J.ORC
In 2009 the Gaede prize was awarded for the ion induced modification and patterning of thin magnetic films. At that time most of the investigations were dealing with the local modification of magnetic anisotropies and exchange bias phenomena. In recent years we could show that also other magnetic properties, e.g. magnetic relaxation processes [1], can be tailored, but also the ferromagnetic state itself can be created [2] or destroyed depending on the material system under investigation. In particular the latter modifications open a route to the creation of nanomagnets [3] and magnonic crystals [4] by local ion irradiation. A current review will be given.
[1] M. Körner et al., Phys. Rev. B 88, 054405 (2013).
[2] R. Bali et al., Nano Lett. 14, 435 (2014).
[3] F. Röder et al., Sci. Rep. 5, 16786 (2015).
[4] B. Obry et al., Appl. Phys. Lett. 102, 202403 (2013).
Keywords: ion beam modification, magnetism
  • Invited lecture (Conferences)
    DPG Spring Meeting, 06.-11.03.2016, Regensburg, Deutschland

Publ.-Id: 23396 - Permalink


Petawatt Lasers for Particle Acceleration at the HZDR Dresden
Schramm, U.;
Vortrag zum Status der Petawattlaserentwicklung beim Symposium Advanced Concepts for High Peak Power Ultrafast Lasers 2016
der DPG Frühjahrstagung
Keywords: Petawatt Laser
  • Invited lecture (Conferences)
    DPG Frühjahrstagung, 29.02.-04.03.2016, Hannover, Deutschland

Publ.-Id: 23395 - Permalink


Identifying the linear phase of the relativistic Kelvin-Helmholtz instability and measuring its growth rate via radiation
Pausch, R.; Bussmann, M.; Huebl, A.; Steiniger, K.; Widera, R.; Debus, A.;
For the relativistic Kelvin-Helmholtz instability (KHI) which occurs at shear interfaces between two plasma streams, we report results on the polarized radiation over all observation directions and frequencies emitted by the plasma electrons from ab-initio kinetic simulations. We find the polarization of the radiation to provide a clear signature for distinguishing the linear phase of the KHI from its other phases. During the linear phase, we predict the growth rate of the KHI radiation power to match the growth rate of the KHI to a high degree. Our predictions are based on a model of the vortex dynamics which describes the electron motion in the vicinity of the shear interface between the two streams. Albeit the complex and turbulent dynamics happening in the shear region, we find excellent agreement between our model and large-scale particle-in-cell simulations. Our findings pave the way for identifying the KHI linear regime and for measuring its growth rate in astrophysical jets observable on earth.
Keywords: Kelvin-Helmholtz instability, KHI, PIConGPU, Astrophysics, radiation, polarization, jets, AGN, SNR

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Publ.-Id: 23394 - Permalink


Upconverting Nanophosphors: Preparation Strategies for highly colloidal Stable Particles; International Caparica Congress on Nanoparticles, Nanomaterials and Applications 2016
Nsubuga, A.; Stephan, H.; Hesse, J.;
Neodymium containing upconverting nanophosphors (UCNPs)[1] Photon-upconverting nanoparticles (UCNPs) can be excited by near-infrared light and emit visible light(anti-Stokes emission) which prevents autofluorescence and over-heating effect of biological tissues. Due to their unique properties lanthanide-doped inorganic nanoparticles are very appealing particularly in bioimaging. Despite the fast progress in lanthanide-doped upconversion nanoparticles (UCNPs), the preparation of ultrasmall, monodisperse and hydrophilic UCNPs that display intense luminescence is still a challenging issue. Only a few examples of ultrasmall and hydrophilic UCNPs have been reported. [2-4] Information about biodistribution, pharmacokinetics and formation of protein corona is still missing for ultrasmall UCNPs. Therefore the aim of this project is to elaborate and to comprehensively characterize sub-10nm hydrophilic UCNPs. The luminescence properties will be tuned by varying the dopants and relative proportions as well as the fabrication of core-shell particles.
The size and shape of the particles will be influenced by controlling the reaction time and temperature course. To render them watersoluble, a ligand-exchange strategy will be used to replace the oleylamine surface groups by stabilization agents such as PEG-phosphates, O-phospho-L-serine, alendronic, zolendronic and risedronic acid.
Keywords: Upconversion, lanthanide, Sub 10nm particles, surface functionalization, Bio imaging
  • Poster
    2nd International Symposium on Nanoparticles/Nanomaterials and Applications, 18.-21.01.2016, Costa de Caparica, Portugal

Publ.-Id: 23393 - Permalink


Analysis of hydrodynamic effects using ultrafast X-ray tomography with GPU accelerated data acquisition
Bieberle, A.;
For effective reconstruction of the ultrafast electron beam X-ray tomography data a new data processing and data management tool is presented. By using multi core CPUs and many core GPUs very fast data processing can be performed.
Keywords: Ultrafast electron beam X-ray tomograph, massive parallel data processing, GPU
  • Lecture (others)
    Workshop on „Parallel Computing for Data Acquisition and Online Monitoring, 07.-08.03.2016, Karlsruhe, Deutschland

Publ.-Id: 23392 - Permalink


Engineering for NEMS with ion beams & flash annealing
Skorupa, W.;
Engineering for NEMS with ion beams & flash annealing will be presented based on recent results of the Rossendorf group working for Semiconductor Materials Modification by Ion Beams.
Keywords: NEMS, ion implantation, flash annealing
  • Invited lecture (Conferences)
    Workshop on Ion Implantation - improving the MEMS processes?, 03.03.2016, Erfurt, Germany

Publ.-Id: 23390 - Permalink


Magnetic hydroxyapatite coatings as a new tool in medicine: A scanning probe investigation
Gambardella, A.; Bianchi, M.; Kaciulis, S.; Mezzi, A.; Brucale, M.; Cavallini, M.; Herrmannsdörfer, T.; Chanda, G.; Uhlarz, M.; Cellini, A.;
Hydroxyapatite films enriched with magnetite have been fabricated via a Pulsed Plasma Deposition (PPD) system with the final aim of representing a new platform able to disincentivate bacterial adhesion and biofilm formation. The chemical composition and magnetic properties of films were respectively examined by X-ray photoelectron spectroscopy (XPS) and Superconducting Quantum Interference Device (SQUID) measurements. The morphology and conductive properties of the magnetic films were investigated via a combination of scanning probe technologies including atomic force microscopy (AFM), electrostatic force microscopy (EFM), and scanning tunneling microscopy (STM). Interestingly, the range of adopted techniques allowed determining the preservation of the chemical composition and magnetic properties of the deposition target material while STM analysis provided new insights on the presence of surface inhomogeneities, revealing the presence of magnetite-rich islands over length scales compatible with the applications. Finally, preliminary results of bacterial adhesion tests, indicated a higher ability of magnetic hydroxyapatite films to reduce Escherichia coli adhesion at 4 h from seeding compared to control hydroxyapatite films.

Publ.-Id: 23389 - Permalink


Magnetic irreversibility: An important amendment in the zero-field-cooling and field-cooling method
Dias, F. T.; Vieira, V. D.; Nunes, S. E.; Pureur, P.; Schaf, J.; Da Silva, G. F. F.; Gouvea, C. D.; Wolff-Fabris, F.; Kampert, E.; Obrados, X.; Puig, T.; Rovira, J. J. R.;
The present work reports about experimental procedures to correct significant deviations of magnetization data, caused by magnetic relaxation, due to small field cycling by sample transport in the inhomogeneous applied magnetic field of commercial magnetometers. The extensively used method for measuring the magnetic irreversibility by first cooling the sample in zero field, switching on a constant applied magnetic field and measuring the magnetization M(T) while slowly warming the sample, and subsequently measuring M(T) while slowly cooling it back in the same field, is very sensitive even to small displacement of the magnetization curve. In our melt-processed YBaCuO superconducting sample we observed displacements of the irreversibility limit up to 7K in high fields. Such displacements are detected only on confronting the magnetic irreversibility limit with other measurements, like for instance zero resistance, in which the sample remains fixed and so is not affected by such relaxation. We measured the magnetic irreversibility, Tirr(H), using a vibrating sample magnetometer (VSM) from Quantum Design. The zero resistance data, Tc0(H), were obtained using a PPMS from Quantum Design. On confronting our irreversibility lines with those of zero resistance, we observed that the Tc0(H) data fell several degrees K above the Tirr(H) data, which obviously contradicts the well known properties of superconductivity. In order to get consistent Tirr(H) data in the H–T plane, it was necessary to do a lot of additional measurements as a function of the amplitude of the sample transport and extrapolate the Tirr(H) data for each applied field to zero amplitude.

Publ.-Id: 23388 - Permalink


Modeling and speciation study of uranium (VI) and technetium (VII) co-extraction with DEHiBA
Moeyaert, P.; Dumas, T.; Guillaumont, D.; Kvashnina, K.; Sorel, C.; Miguirditchian, M.; Dufrêche, P. M. J.-F.;
The monoamide DEHiBA (N,N-di-2-ethylhexyl-isobutyramide) is a promising alternative extractant to TBP in order to extract uranium (VI) selectively towards plutonium (IV) and fission products from spent nuclear fuels. Extraction of technetium, present as pertechnetic acid (HTcO4) in the spent fuel solution, by DEHiBA was studied for different nitric acid and uranium concentrations. Uranium (VI) and technetium (VII) co-extraction mechanism with DEHiBA was particularly investigated by different techniques in the present paper to better understand the behavior of technetium in the solvent extraction process. Uranium and technetium distribution ratio were first determined from batch experiments. Based on these data, a thermodynamic model which takes into account deviations from ideality in aqueous phase using the simple solutions concept was developed. The model allowed a good representation of uranium and technetium distribution data, considering the formation of (〖(DEHiBA)_i (HNO_3 )_j (HTcO_4 )〗_k ) ̅ complexes as well as mixed (〖(DEHiBA)〗_2 (UO_2 )(NO_3 )(TcO_4 ) ) ̅ and (〖(DEHiBA)〗_3 (UO_2 )(NO_3 )(TcO_4 )(HNO_3 ) ) ̅ complexes where one pertechnetate anion substitutes one nitrate in the uranium coordination sphere. Combination of complementary spectroscopic techniques (FT-IR and X-ray absorption) supported by theoretical calculations (Density Functional Theory) enabled to fully characterize for the first time the formation of the mixed uranium-technetium specie (〖(DEHiBA)〗_2 (UO_2 )(NO_3 )(TcO_4 ) ) ̅ in organic phase. The structural parameters of this complex are reported in the paper and lead to the conclusion that the pertechnetate group coordinates the uranyl cation in a monodentate fashion in inner coordination sphere. This study also showed how combining a macroscopic study (distribution data acquisition and modeling) with supramolecular investigations (FT-IR and X-ray absorption analysis supported by theoretical calculations) could provide a new insight in the description of solvent extraction mechanism.
Keywords: Monoamides, technetium, uranium, solvent extraction, modeling, speciation

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Publ.-Id: 23387 - Permalink


Magnetic Field Induced Relaxation Attenuation of Ultrasound by Jahn–Teller Centers: Application to ZnSe:Cr2+
Zhevstovskik, I. V.; Gudkov, V. V.; Sarychev, M. N.; Zherlitsyn, S.; Yasin, S.; Bersuker, I. B.; Averkiev, N. S.; Baryshnikov, K. A.; Monakhov, A. M.; Korostelin, Y. V.;
The influence of magnetic fields on ultrasonic attenuation caused by relaxation in Jahn–Teller centers is studied using chromium ions as Zn Substitute impurities in the ZnSe crystal as an example. The changes of the position and shape of the relaxation peak with the applied magnetic field induction B were observed in the temperature dependence of the ultrasonic attenuation of the shear waves at the frequency of 29.5 MHz propagating along the [110] axis with the polarization vector parallel to the [110] axis. To rationalize the results, a simulation procedure was employed assuming that there are two thermal activation mechanism of relaxation with different relaxation times. One of them emerged with activation energy V0 = 75 K that remains unchanged in the magnetic fields, the other occurs with increasing V0 up to V0 = 106 K at B =14 T.

Publ.-Id: 23386 - Permalink


Anomalous Magnetothermopower in a Metallic Frustrated Antiferromagnet
Arsenijevic, S.; Ok, J. M.; Robinson, P.; Ghannadzadeh, S.; Katsnelson, M. I.; Kim, J. S.; Hussey, N. E.;
We report the temperature T and magnetic field H dependence of the thermopower S of an itinerant triangular antiferromagnet PdCrO2 in high magnetic fields up to 32 T. In the paramagnetic phase, the zerofield thermopower is positive with a value typical of good metals with a high carrier density. In marked contrast to typical metals, however, S decreases rapidly with increasing magnetic field, approaching zero at the maximum field scale for T > 70 K. We argue here that this profound change in the thermoelectric response derives from the strong interaction of the 4d correlated electrons of the Pd ions with the shortrange spin correlations of the Cr3+ spins that persist beyond the Néel ordering temperature due to the combined effects of geometrical frustration and low dimensionality.

Publ.-Id: 23385 - Permalink


Dynamical Effects of the Martensitic Transition in Magnetocaloric Heusler Alloys from Direct ΔTad Measurements under Different Magnetic-Field-Sweep Rates
Gottschall, T.; Skokov, K. P.; Scheibel, F.; Acet, M.; Ghorbani Zavareh, M.; Skourski, Y.; Wosnitza, J.; Farle, M.; Gutfleisch, O.;
Large magnetocaloric effects can be obtained in Ni-Mn-based Heusler alloys due to the magnetostructural transition between martensite and austenite. This phase transformation proceeds via nucleation and growth. By direct measurements of the adiabatic temperature change ΔTad using different magneticfield-sweeping rates from 0.01 up to 1500 Ts−1, we study the dynamic behavior of the two Heusler compounds Ni50Mn35In15 and Ni45Mn37In13Co5 transforming near room temperature. From these experiments, we conclude that the nucleation process is rather slow in contrast to the relatively fast movement of the phase boundary between martensite and austenite. This is a limiting factor for cooling concepts operating at frequencies beyond 100 Hz. However, the dynamic effects of the transition are negligible in field rates typically used in magnetic refrigeration. These findings are essential considering the suitability of Heusler compounds for energy-efficient solid-state cooling.

Publ.-Id: 23384 - Permalink


High Magnetic Field Study of Elastic Constants of the Cage-structure Compound SmBe13
Mombetsu, S.; Murazumi, T.; Hiura, K.; Yamazaki, S.; Shimizu, Y.; Hidaka, H.; Yanagisawa, T.; Amitsuka, H.; Yasin, S.; Zherlitsyn, S.; Wosnitza, J.;
Ultrasonic measurements were performed on the cage-structure compound SmBe13. We have investigated the magnetic field-temperature phase diagram of this material by using pulsed magnetic fields. We found that the low-temperature magnetic order is suppressed by a magnetic field of 43 T for H ‖, which is smaller than the estimated value from mean-field approximation assuming the Г8 quartet crystal-electric-field ground state and simple antiferromagnetic order. We found that the elastic constant C44 shows softening below the ordering temperature and has a local minimum below 7 T. These facts suggest that the lowtemperature state is not a simple antiferromagnetically ordered state. In addition, no elastic anomaly due to rattling modes was found in the present measurements.

Publ.-Id: 23383 - Permalink


Narrow-band near-field nanoscopy in the spectral range from 1.3 to 8.5 THz
Kuschewski, F.; von Ribbeck, H.-G.; Döring, J.; Winnerl, S.; Eng, L. M.; Kehr, S. C.;
Nano-spectroscopy in the terahertz frequency range remains challenging despite recent technological progress in developing both THz emitter sources and near-field optical microscopy (SNOM). Here we combine scattering-type SNOM with a free-electron laser (FEL) light source, to tune into the 1.3 - 8.5 THz range. A significant portion of this range, namely the frequencies above ~3 THz, is not covered by previously reported near-field microscopy systems. However, it constitutes an indispensable regime where many elementary processes in solids including collective lattice excitations, charge and spin transport occur. Our approach of nano-spectroscopy and nano-imaging provides a versatile analysis of nanostructures as small as 50 nm, hence beating the optical diffraction limit by λ/4600.
Keywords: near-field microscopy, nanoscopy, terahertz

Publ.-Id: 23382 - Permalink


LC-MS supported Studies on the in vitro Metabolism of both Enantiomers of Flubatine and the in vivo Metabolism of (+)-[18F]Flubatine – a Positron Emission Tomography Radioligand for Imaging α4β2-Nicotinic Acetylcholine Receptors
Ludwig, F.-A.; Smits, R.; Fischer, S.; Donat, C. K.; Hoepping, A.; Brust, P.; Steinbach, J.;
Both enantiomers of [18F]flubatine are promising radioligands for neuroimaging of α4β2 nicotinic acetylcholine receptors (nAChRs) by positron emission tomography (PET). To support clinical studies in patients with early Alzheimer’s disease, a detailed examination of the metabolism in vitro and in vivo is required. (+)- and (–)-flubatine, respectively, were incubated with liver microsomes from mouse and human in the presence of NADPH. Phase I in vitro metabolites were detected and their structures elucidated by LC-MS/MS. Selected metabolite candidates were synthesized and investigated for structural confirmation. Besides a high level of in vitro stability, the microsomal incubations revealed some species differences as well as enantiomer discrimination with regard to the formation of monohydroxylated products, that was identified as the main metabolic pathway in this assay. Further, after injection of 280 MBq (+)-[18F]flubatine (specific acitivity > 350 GBq/µmol) into a CD-1 mouse, samples were prepared from liver, plasma, and urine after 30 min and investigated by HPLC with radioactivity detection. For structure elucidation of the radiometabolites of (+)-[18F]flubatine formed in vivo, identical chromatographic conditions were applied to LC-MS and radio-HPLC to compare samples obtained in vitro and in vivo. By this correlation we assigned 3 of 4 main in vivo radiometabolites to products exclusively C- or N-hydroxylated at the azabicyclic ring system of the parent molecule.
Keywords: Nicotinic acetylcholine receptors (nAChRs), Flubatine (NCFHEB), Positron emission tomography (PET), Radiometabolites, Liquid chromatography-mass spectrometry (LC-MS), Liver microsomes

Publ.-Id: 23381 - Permalink


Origin of the Zero-Field Splitting in Mononuclear Octahedral MnIV Complexes: A Combined Experimental and Theoretical Investigation
Zlatar, M.; Gruden, M.; Vassilyeva, O. Y.; Buvaylo, E. A.; Ponomarev, A. N.; Zvyagin, S.; Wosnitza, J.; Krzystek, J.; Garcia-Fernandez, P.; Duboc, C.;
The aim of this work was to determine and understand the origin of the electronic properties of MnIV complexes, especially the zero-field splitting (ZFS), through a combined experimental and theoretical investigation on five well-characterized mononuclear octahedral MnIV compounds, with various coordination spheres (N6, N3O3, N2O4 in both trans (trans-NO) and cis configurations (cis-N2O4) and O4S2). High-frequency and -field EPR (HFEPR) spectroscopy has been applied to determine the ZFS parameters of two of these compounds, MnLtrans‑N2O4 and MnLO4S2. While at X-band EPR, the axial-component of the ZFS tensor, D, was estimated to be +0.47 cm−1 for MnLO4S2, and a D-value of +2.289(5)cm−1 was determined by HFEPR, which is the largest D-magnitude ever measured for a Mn complex. A moderate D value of −0.997(6) cm−1 has been found for MnLtrans‑N2O4. Quantum chemical calculations based on two theoretical frameworks (the Density Functional Theory based on a coupled perturbed approach (CP-DFT) and the hybrid Ligand-Field DFT (LF-DFT)) have been performed to define appropriate methodologies to calculate the ZFS tensor for MnIV centers, to predict the orientation of the magnetic axes with respect to the molecular ones, and to define and quantify the physical origin of the different contributions to the ZFS. Except in the case of MnLtrans‑N2O4, the experimental and calculated D values are in good agreement, and the sign of D is well predicted, LF-DFT being more satisfactory than CP-DFT. The calculations performed on MnLcis‑N2O4 are consistent with the orientation of the principal anisotropic axis determined by single-crystal EPR, validating the calculated ZFS tensor orientation. The different contributions to D were analyzed demonstrating that the d-d transitions mainly govern D in Mn ion. However, a deep analysis evidences that many factors enter into the game, explaining why no obvious magnetostructural correlations can be drawn in this series of MnIV complexes.

Publ.-Id: 23380 - Permalink


Large pinning forces and matching effects in YBa2Cu3O7-δ thin films with Ba2Y(Nb/Ta)O6 nanoprecipitates
Opherden, L.; Sieger, M.; Pahlke, P.; Hühne, R.; Schultz, L.; Meledin, A.; van Tendeloo, G.; Nast, R.; Holzapfel, B.; Bianchetti, M.; Macmanus-Driscoll, J. L.; Hänisch, J.;
The addition of mixed double perovskite Ba2Y(Nb/Ta)O6 (BYNTO) to YBa2Cu3O7−δ (YBCO) thin films leads to a large improvement of the in-field current carrying capability. For low deposition rates, BYNTO grows as well-oriented, densely distributed nanocolumns. We achieved a pinning force density of 25 GN/m3 at 77 K at a matching field of 2.3 T, which is among the highest values reported for YBCO. The anisotropy of the critical current density shows a complex behavior whereby additional maxima are developed at field dependent angles. This is caused by a matching effect of the magnetic fields c-axis component. The exponent N of the current-voltage characteristics (inversely proportional to the creep rate S) allows the depinning mechanism to be determined. It changes from a double-kink excitation below the matching field to pinning-potential-determined creep above it.

Publ.-Id: 23379 - Permalink


Big Lasers, Small Particles & GPUs: Our Weapons of Choice to Fight Cancer
Huebl, A.; Widera, R.; Zenker, E.; Burau, H.; Pausch, R.; Matthes, A.; Grund, A.; Eckert, C.; Debus, A.; Hilz, P.; Schreiber, J.; Kluge, T.; Cowan, T.; Schramm, U.; Bussmann, M.;
We'll present results on our INCITE project "Targeting Cancer with High Power Lasers," which aims to deliver beams of ions for cancer therapy accelerated by high power lasers. With a novel target design in which the target is levitated in a trap to isolate it from its environment, we study the properties of the generated ion beams and their potential for radiation therapy of cancer. In the discussion, we'll also present performance results of our own plasma simulation code PIConGPU on the Titan system, which has been used to study the laser plasma interaction in 3D.
Keywords: Computational Physics; Computational Chemistry; Supercomputing & HPC; CUDA; PIConGPU
  • Lecture (Conference)
    GPU Technology Conference, 04.-07.04.2016, San Jose, CA, USA

Publ.-Id: 23378 - Permalink


Live, Interactive, In-Situ Visualization of Large-Scale Plasma Simulations
Huebl, A.; Matthes, A.; Widera, R.; Zenker, E.; Bussmann, M.;
In large-scale scientific simulations, I/O has become a bottleneck that can slow down the exploration of unknown physical scenarios. We show that it is vital to view a HPC system not only in its ability to simulate the system but also to visualize the simulated data. By keeping the data of the simulation in the GPU memory, remote analysis via a Wi-Fi connection can work at frame rates well above 10 fps while latencies are not of importance, even when spanning continents. This presentation includes a live demo.
Keywords: In-Situ and Scientific Visualization; Supercomputing & HPC; Computational Physics; CUDA; Alpaka
  • Lecture (Conference)
    GPU Technology Conference, 04.-07.04.2016, San Jose, CA, USA

Publ.-Id: 23377 - Permalink


Interaction of a highly radiative shock with a solid obstacle
Koenig, M.; Yurchak, R.; Michaut, C.; Laffite, S.; Falize, E.; Sakawa, Y.; Barroso, P.; Pelka, A.; Morita, T.; Kuramitsu, Y.; Gregori, G.; Albertazzi, B.; Kodama, R.; Ozaki, N.;
In this paper, we present recent results obtained on highly radiative shocks (RS) generated in a low-density gas filled cell obtained on the GEKKO XII laser facility. The RS was generated by using an ablator-pusher two-layer target (CH/Ti) and propagation media (Xe). High velocity RS have been generated (100-140 km/s) while limiting the preheating produced by the corona emission. Both self-emission and visible probe diagnostics highlighted a strong and anisotropic emission well ahead of the shock front. Its characteristics that depend on the initial conditions are described here as well as its interaction with an aluminium foil used as an obstacle. The obtained results are discussed showing a strong extension of the radiative precursor (1 mm) leading to an expansion of the obstacle at a velocity ≈ 6 km/s compatible to a 1-2 eV temperature.
Keywords: Laboratory astrophysics; Radiative shocks; High-power laser; Hydrodynamics; Radiative transfer, Plasma

Publ.-Id: 23376 - Permalink


Liquid metal batteries: Numerical simulations
Weber, N.; Herreman, W.; Landgraf, S.; Nore, C.; Stefani, F.; Weier, T.;
Liquid metal batteries (LMB) are built as a stable density stratification of two liquid metals, separated by a likewise liquid salt. If the materials are correctly chosen, all three phases self-assemble. During discharge, the anode metal will lose electrons, diffuse through the electrolyte layer and alloy then with the cathode metal. The main advantage of LMBs is the very low price: low-cost raw materials together with a simple set-up and scalability make such cells an ideal stationary storage, which is highly needed for buffering fluctuating renewable energies. The liquid-liquid interfaces allow for optimal kinetics, i.e. for a fast response time and current densities up to 10 A/cm 2 . Furthermore, they avoid micro-degradation - as known from solid cells - and allow for potentially very high life-times. Safety will play a major role in the construction of such cells – especially due to the high amount of liquid and reactive metals. In that context, a short circuit of the thin electrolyte layer should be avoided. In large liquid metal batteries with diameters in the order of several decimetres, even the discharging current itself may lead to a fluid flow, able to short-circuit the battery. After showing some experimental examples of Na||Bi and Li||Bi cells, we will present numerical simulations of the fluid flow in LMBs and estimate their relevance for real cells. Reviewed phenomena include electro-vortex flow, the Tayler-instability as well as metal pad rolling, which is well known from aluminium reduction cells.
Keywords: liquid metal battery; OpenFOAM; numerical simulation; Tayler instability; electro-vortex flow; metal pad roll
  • Poster
    67th Annual Meeting of the International Society of Electrochemistry, 21.08.2016, Den Haag, Niederlande

Publ.-Id: 23375 - Permalink


Direct numerical simulations and experiments of a pseudo-2D gas-fluidized bed
Tang, Y.; Lau, Y. M.; Deen, N. G.; Peters, E. A. J. F.; Kuipers, J. A. M.;
This paper reports our study on fluidization of 5000 spherical particles in a pseudo-2D gas-fluidized bed by direct numerical simulations (DNS) and experiments as well. Simulations are performed using an immersed boundary method, together with the methodology developed in our earlier work for accurate prediction of gas–solid interactions at relatively low grid resolutions. This modelling approach provides detailed information on the gas flow and the motion of individual particles, which allows for a priori calculation of the bed hydrodynamics. Experimental measurements of solids mean motion are conducted using a combined technique of Particle Image Velocimetry (PIV) and Digital Image Analysis (DIA). Fur- ther, the PIV technique is extended and applied for instantaneous measurements of the particle granular temperature, which is the key characteristics of particle velocity fluctuations. For the first time, this paper reports a direct comparison in great detail between DNS results and experimental data for realistic gas fluidization. The detailed comparison reveals a reasonably good agreement with respect to the time-averaged solids motion and the pressure fluctuations. In addition, the granular temperatures calculated from the simulations agree well with the experimental data, but provide more details with respect to the variations corresponding to bubble formation and eruption. From our investigation, it also becomes clear that attention should be paid on the measurement and interpretation of the granular temperature.
Keywords: DIA; DNS; Gas-fluidized bed; Granular temperature; PIV

Publ.-Id: 23374 - Permalink


The Λp interaction studied via femtoscopy in p + Nb reactions at sqrt( sNN) = 3.18 GeV
Adamczewski-Musch, J.; Agakishiev, G.; Arnold, O.; Atomssa, E. T.; Behnke, C.; Berger-Chen, J. C.; Biernat, J.; Blanco, A.; Blume, C.; Böhmer, M.; Bordalo, P.; Chernenko, S.; Deveaux, C.; Dybczak, A.; Epple, E.; Fabbietti, L.; Fateev, O.; Fonte, P.; Franco, C.; Friese, J.; Fröhlich, I.; Galatyuk, T.; Garzon, J. A.; Gill, K.; Golubeva, M.; Guber, F.; Gumberidze, M.; Harabasz, S.; Hennino, T.; Hlavac, S.; Höhne, C.; Holzmann, R.; Ierusalimov, A.; Ivashkin, A.; Jurkovic, M.; Kämpfer, B.; Karavicheva, T.; Kardan, B.; Koenig, I.; Koenig, W.; Kolb, B. W.; Korcyl, G.; Kornakov, G.; Kotte, R.; Krasa, A.; Krebs, E.; Kuc, H.; Kugler, A.; Kunz, T.; Kurepin, A.; Kurilkin, A.; Kurilkin, P.; Ladygin, V.; Lalik, R.; Lapidus, K.; Lebedev, A.; Lopes, L.; Lorenz, M.; Mahmoud, T.; Maier, L.; Maurus, S.; Mangiarotti, A.; Markert, J.; Metag, V.; Michel, J.; Müntz, C.; Münzer, R.; Naumann, L.; Palka, M.; Parpottas, Y.; Pechenov, V.; Pechenova, O.; Petousis, V.; Pietraszko, J.; Przygoda, W.; Ramstein, B.; Rehnisch, L.; Reshetin, A.; Rost, A.; Rustamov, A.; Sadovsky, A.; Salabura, P.; Scheib, T.; Schmidt-Sommerfeld, K.; Schuldes, H.; Sellheim, P.; Siebenson, J.; Silva, L.; Sobolev, Y. G.; Spataro, S.; Ströbele, H.; Stroth, J.; Strzempek, P.; Sturm, C.; Svoboda, O.; Tarantola, A.; Teilab, K.; Tlusty, P.; Traxler, M.; Tsertos, H.; Vasiliev, T.; Wagner, V.; Wendisch, C.; Wirth, J.; Wüstenfeld, J.; Zanevsky, Y.; Zumbruch, P.;
We report on the first measurement of pΛ and pp correlations via the femtoscopy method in p+Nb reactions at √sNN=3.18 GeV, studied with the High Acceptance Di-Electron Spectrometer (HADES). By comparing the experimental correlation function to model calculations, a source size for pp pairs of r0,pp=2.02±0.01(stat)+0.11−0.12(sys) fm and a slightly smaller value for pΛ of r0,Λp=1.62±0.02(stat)+0.19−0.08(sys) fm is extracted. Using the geometrical extent of the particle emitting region, determined experimentally with pp correlations as reference together with a source function from a transport model, it is possible to study different sets of scattering parameters. The pΛ correlation is proven sensitive to predicted scattering length values from chiral effective field theory. We demonstrate that the femtoscopy technique can be used as valid alternative to the analysis of scattering data to study the hyperon-nucleon interaction.

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Publ.-Id: 23373 - Permalink


State-of-the-art quantitative mineral phase determination of resource materials by XRD
Möckel, R.; Kleeberg, R.; Luhmer, R.;
Quantitative powder X-ray diffraction (PXRD) analysis is a traditional and powerful tool widely used in numerous fields like industrial product control, material sciences, and par-ticularly in geosciences. Resource materials and their comprehensive characterization play an important role in the recent developments focused on efficient and sustainable usage of valuable materials from both primary and secondary sources. PXRD offers the opportunity to quantify crystalline materials from a large part of the value chain, from raw materials (ores) to the characterization of concentrates and residues during processing and – closing the loop – of recycling products. Although several approaches are available, nowadays Rietveld analysis is widely used to quantify mineral phases. This method is based on crystal structure and peak profile models, whose parameters are refined by least-squares algorithms to match the measured raw diffraction pattern. The software packages BGMN and Profex [1] are especially suitable for Rietveld phase analysis, as their convolution-based peak shape models together with a structure interpreter language enable the formulation of structure models even for complex disordered structures like clay minerals. In this way, standardless mineral quantification is possible even critical matrices like iron ores or clays, what is hard to perform with any (electron) optically or chemically based method. The successful participation in several round robins (e.g. the Reynolds Cup) as well as extensive in-house testing by synthetic reference mixtures, adjusted to match real-life samples, proved the accuracy and potential of this approach. Although the limits of detection of PXRD are generally considered to be high compared to spatially resolved methods like microscopy, new instrumental developments like multistrip detectors in combination with improved peak profile modeling enable a significant improvement of this critical parameter. Thus, in a case study on processing residues of a cassiterite (SnO2) bearing Greisen deposit limits of determination in the magnitude of 0.2 mass% were reached and verified by geochemical methods.
Literature:
[1] Doebelin, N., Kleeberg, R., Journal of Applied Crystallography 2015, 48, 1573-1580.
Keywords: keine
  • Invited lecture (Conferences)
    analytica conference 2016, 10.-13.05.2016, München, Deutschland

Publ.-Id: 23372 - Permalink


Activities of the Institute of Resource Ecology in the field of radioecology
Arnold, T.; Sachs, S.;
Our presentation will give a short overview of the Helmholtz-Zentrum Dresden-Rossendorf, Institute of Resource Ecology (HZDR/IRE), its main objectives, its structure, and its analytical and spectroscopic capabilities.
The main part of the talk will focus on our current activities in the field of radioecology on the European level. Here, our engagement in the European Radioecological Alliance (ALLIANCE), including our role as leader of the roadmap working group NORM (Naturally Occurring Radioactive Materials) is described. In addition, our EU project activities will be discussed.
Some examples of current research activities of the IRE in the field of radioecology, including water analyses of uranium contaminated surface and underground environments, as well as uranium plant, fungi and uranium cell interactions related to former uranium mining activities in Eastern Germany are presented.
Keywords: Radioecology, European Radioecology ALLIANCE, Working group NORM, Research activities
  • Lecture (others)
    SUBATECH Seminar, 10.03.2016, Nantes, France

Publ.-Id: 23371 - Permalink


The single component geochemical map: Fact or fiction?
Mckinley, J. M.; Hron, K.; Grunsky, E. C.; Reimann, C.; de Caritat, P.; Filzmoser, P.; van den Boogaart, K. G.; Tolosana-Delgado, R.;
Single component geochemical maps are the most basic representation of spatial elemental distributions and commonly used in environmental and exploration geochemistry. However, the compositional nature of geochemical data imposes several limitations on how the data should be presented. The problems relate to the constant sum problem (closure), and the inherently multivariate relative information conveyed by compositional data. Well known is, for instance, the tendency of all heavy metals to show lower values in soils with significant contributions of diluting elements (e.g., the quartz dilution effect); or the contrary effect, apparent enrichment in many elements due to removal of potassium during weathering. The validity of classical single component maps is thus investigated, and reasonable alternatives that honour the compositional character of geochemical concentrations are presented. The first recommended such method relies on knowledge-driven log-ratios, chosen to highlight certain geochemical relations or to filter known artefacts (e.g. dilution with SiO2 or volatiles). This is similar to the classical normalisation approach to a single element. The second approach uses the (so called) log-contrasts, that employ suitable statistical methods (such as classification techniques, regression analysis, principal component analysis, clustering of variables, etc.) to extract potentially interesting geochemical summaries. The caution from this work is that if a compositional approach is not used, it becomes difficult to guarantee that any identified pattern, trend or anomaly is not an artefact of the constant sum constraint. In summary the authors recommend a chain of enquiry that involves searching for the appropriate statistical method that can answer the required geological or geochemical question whilst maintaining the integrity of the compositional nature of the data. The required log-ratio transformations should be applied followed by the chosen statistical method. Interpreting the results may require a closer working relationship between statisticians, data analysts and geochemists.
Keywords: Soil geochemistry; Compositional data analysis; Log-ratios; Mapping

Publ.-Id: 23370 - Permalink


U and Np uptake on biogenic and abiotic ferrihydrite – a comparison by EXAFS spectroscopy
Krawczyk-Bärsch, E.; Schmeide, K.; Rossberg, A.; Scheinost, A. C.;
The ferrous iron-oxidizing and stalk-forming bacterium Gallionella ferruginea was cultivated in laboratory experiments. Since this bacterium is gaining energy for its growth from the oxidation of ferrous iron, ferric iron is precipitating quickly and forming biogenic ferrihydrite. UO2(NO3)2 and NpO2(ClO4) was added to these samples under anaerobic conditions in the neutral pH range, adjusting a final U and Np concentration of 0.08 mM, respectively. The results showed an uptake of 91 mg U and 38 mg Np/g dry mass by the abundant surface area of the samples.
At the ROBL Beamline of the European Synchrotron Radiation Facility in Grenoble Extended X-ray absorption fine structure (EXAFS) spectroscopy at the uranium LIII–edge and the neptunium LIII–edge were carried out. The k3-weighted chi-spectrum and its Fourier transform magnitude of the studied biogenic ferrihydrite sample bears close resemblance to the bidentate edge-sharing innersphere sorption complex (1E), which is the most prominent surface species in the absence of carbonate and the main sorption species on abiotic ferrihydrite [1]. As a second species a smaller portion of the aqueous type-B ternary uranyl-carbonato complex was determined as a result of the addition of a carbon source during the cultivation of the Gallionella ferruginea strain. By iterative target test factor analysis (ITFA), using the spectra of the two endmember species, we determined that the 1E complex is in fact predominant with 95%, while the ternary uranyl-carbonato complex is present only to 5%. Based on the shell fit analysis, the distances of the coordination shells U–Oeq ~ 2.34 Å, U–Oax ~ 1.79 Å, and U–Fe ~ 3.44 Å are similar to those determined of abiotic ferrihydrite samples [2]. The data of the biogenic Np ferrihydrite sample were compared to Np interaction with a hematite surface and showed similar distances of the coordination shells, also indicating a bidentate edge-sharing coordination [3].
Keywords: uranium, neptunium, gallionella ferruginea, ferrihydrite, sorption
  • Lecture (Conference)
    Goldschmidt Conference 2016, 26.06.-01.07.2016, Yokohama, Japan

Publ.-Id: 23369 - Permalink


New spectroscopic insights into the uranyl-acetate system by TRLFS and UV-vis
Brinkmann, H.; Moll, H.; Arnold, T.; Stumpf, T.;
The interaction of acetic acid as the smallest carboxylic acid with a side chain with uranium (VI) is of importance in two respects: firstly, it occurs often as a degradation product of organic components of radioactive waste (e.g. cellulose, bitumen, PVC), and secondly it can serve as model for more complex organic compounds like humic acids. Three complexes can be formed in aqueous solutions: UO2(AcO)n2-n, where n is 1,2, or 3. These complexes are well characterized under various experimental conditions in terms of stability and structure, reported in a number of publications. Recently published articles focused also on spectroscopic properties of uranium (VI) acetate complexes using on the one hand time-resolved laser-induced fluorescence spectroscopy (TRLFS) and on the other hand UV-vis spectroscopy. The uranium concentrations used (between 0.1 and 0.2 M) are comparatively high. However, both works revealed only data for the 1:1 complex UO2(AcO)+. Therefore, the aim of this study was to provide spectroscopic data for all three UO2(AcO)n2-n complexes to fill in the gaps in the uranium-acetate system.
Both the TRLFS and UV-vis experiments were performed with solutions containing only 50 µM uranium (VI). The parameters of the test series were varied in a way that the speciation changes from the free uranyl-ion, over the 1:1 and 1:2, to the 1:3 complex UO2(AcO)3-. Thereby the pH was fixed and the acetate concentration was varied or vice versa. In contrast to conventional UV-vis set ups, we used a Liquid Waveguide Capillary Cell with a path length of 250 cm to obtain spectra of high quality at this very low uranium concentration. The absorption spectra were evaluated on the basis of factor analysis and it was possible to calculate reproducible single component spectra for all the uranyl-acetate species (see Fig. 1). The TRLFS experiments at 25°C revealed the known quenching of the 1:1 complex (see Fig. 2 left) but also at pH > 3 a strong increase in intensity, band shifts, and a rise of a new band at 461 nm (see Fig. 2). These findings allow the assumption that the 1:2 and 1:3 complexes are luminescent. To examine whether the 1:1 complex is non luminescent TRLFS measurements at 152 K to avoid dynamic quenching of the acetate ion will be carried out.
Our approach of using a combination of UV-vis, TRLFS, and cryo-TRLFS allows the spectroscopic characterization of all three uranyl-acetate complexes including the determination of the corresponding stability constants.
Keywords: Uranium, Acetate, TRLFS, UV-vis
  • Lecture (Conference)
    10th International Biometals Symposium, 10.-15.07.2016, Dresden, Deutschland

Publ.-Id: 23368 - Permalink


Analysis of granular material flow characteristics during silo discharging process using ultrafast X-ray CT
Waktola, S.; Babout, L.; Grudzień, K.; Bieberle, M.; Barthel, F.; Hampel, U.;
In various industrial products, granular materials are required to flow under gravity in different kinds of silo shapes and through openings in horizontal bottoms. There are a number of interrelated parameters, which affect the flow, such as internal friction, bulk and packing density, hopper geometry, material type and so on. Silo gravitational flow has been investigated for many years; however, most published research findings are concerned on the numerical modeling of flow or usually the results are obtained by using equipment with some technical limitations. Due to the lack of possibility to visualize center of silo (as in case of CCD camera systems) or conditions of scanning speed and slightly low resolution of conventional X-ray CT and ECT systems respectively, so far, it was not able to conduct effective analysis of flow characteristics (MICHALOWSKI et al., 1984, CHOI et al., 2005, WILDE et al., 2010 and BABOUT et al., 2013). More in-depth investigation and analysis of silo flow behaviors than being conducting till now, will allow better understand the flow process and additionally to conduct comparison between real measurements and simulation results.
Using the ultra-fast electron beam X-ray CT scanner (ROFEX) from Helmholtz-Zentrum Dresden-Rossendorf, which is a very high temporal resolution system, it is possible to investigate structural changes within a granular material during the flow process. Since the images, which were scanned using this technology have high spatial and temporal resolution, specified particle movements can be tracked and local velocities can be determined. Thus, the dynamic flow behavior of the material during the discharging process can be investigated.
This study gives a new insight into the gravitational flow during silo discharging process inside a cylindrical silo model. The granular material is a mixture of sand and tracer particles. The properties of tracer particles are characterized by higher absorption of X-ray radiation and different shape than sand particles, which allows observing motion of tracking particles (GRUDZIEN et al., 2013). Such type of experiments (using ultra-fast X-ray system and particle tracking methods) were conducted for different construction of silo models, which allows evaluating the radial and axial local velocity of granular materials.
Keywords: granular material, silo discharging, ultrafast X-ray CT
  • Contribution to proceedings
    WCIPT8 - 8th World Congress on Industrial Process Tomography, 26.-29.09.2016, Iguassu Falls, Brazil
    Proceedings of WCIPT8
  • Poster
    WCIPT8 - 8th World Congress on Industrial Process Tomography, 26.-29.09.2016, Iguassu Falls, Brazil

Publ.-Id: 23367 - Permalink


Geometallurgy of iron ores - a mineralogists' perspective
Gutzmer, J.;
To the superficial observer iron ore deposits appear as huge and uniform bodies comprising of iron oxide - or carbonate - and little else. They should, therefore, be simple to exploit and beneficiate. This may have indeed applied to the giant high-grade BIF-hosted deposits that have dominated global iron supply for the last half a century. However, it does certainly not apply to iron ore deposits that will govern future supply. The latter deposits will still be very large, but of lower grade and marked by increasing concentrations of deleterious elements such as phosphorous, titanium or alkali elements. Careful ore characterization and geometallurgical modelling will be key drivers to convert iron ore resources into reserves – and deposits into new mines.
Keywords: iron ore, geometallurgy
  • Invited lecture (Conferences)
    Mineralteknik 2016, 02.-03.02.2016, Lulea, Sweden
  • Contribution to proceedings
    Mineralteknik 2016, 02.-03.02.2016, Lulea, Sweden
    Mineralteknik 2016 - Proceedings, Lulea: Lulea Technical University, 18-19

Publ.-Id: 23366 - Permalink


The Paleoproterozoic Manganese Bonanza in Africa
Gutzmer, J.; Beukes, N. J.;
Africa hosts just over 80 percent of the currently known land-based resources of manganese (Mn). The bulk of the African Mn resource is of sedimentary origin and hosted by strata of Paleoproterozoic age, although epigenetic processes, including hydrothermal enrichment and/or deep chemical weathering, have significantly enriched some of the deposits. Host strata and geological context have been used to categorize the deposits into four types, namely BIF-associated, black shale-associated, sandstone-associated (oolitic) and karst-associated. Mn deposits occur geographically clustered and related to a number of prominent sedimentary successions of Late Archean to Late Paleoprozerozoic age. The greatest concentration and genetic diversity occurs undoubtedly on the Kaapvaal Craton of Southern Africa. The Transvaal Supergroup (TVL SG) hosts the ~ 2,2 Ga BIF-associated deposits of the Kalahari Manganese Field – with an estimated 4,2 Gt of contained Mn by far the largest of all land-based Mn deposits globally. However, the TVL SG also hosts the ~ 2,4 Ga BIF-associated Rooinekke deposit and the 2,0-2.2 Ga Postmasburg Manganese Field, the latter comprising the worlds oldest karst-associated Mn deposits. The record of sedimentary Mn deposits of Paleoproterozoic age on the Kaapvaal Craton is complemented by the Tolwe deposit of the ~1,9 Ga Soutpansberg Group, the oldest known example of sandstone-associated oolitic Mn ores.
Other important Paleoproterozoic manganese deposits in Africa are all limited to sedimentary strata of ~ 2,1-2,2 Ga age. These successions may comprise cratonic cover sequences, such as the Francevillian Supergroup on the northwestern part of the Congo Craton, or are associated with the formation of Paleoproterozoic juvenile crust, such as the Birimian Supergroup of West Africa or the Lukoshi Complex in the DRC. Manganiferous carbonate beds closely associated with greywackes and pyritic black shales are geographically and stratigraphically widespread in these successions. In most cases, Late Mesozoic and Cenozoic lateritic weathering markedly enrich the manganiferous strata to form high-grade manganese oxide ores.
All major African Mn deposits occur in strata that immediately postdate the great oxidation event (GOE). Furthermore, they are associated with – or immediately postdate the deposition of banded iron formations. Together with an abundance of geochemical evidence this close temporal affiliation may be used to invoke that the unique concentration of Mn in the sedimentary environment is a consequence of the establishment of oxic conditions in the shallow marine as well as the terrestrial environment.
Keywords: Manganese, Africa, ore deposits
  • Invited lecture (Conferences)
    5th International Geologica Bellica Meeting, 26.-29.01.2016, Mons, Belgium
  • Contribution to proceedings
    5th International Geologica Belgica 2016 Congress, 26.-29.01.2016, Mons, Belgium
    5th International Geologica Belgica 2016 Congress Abstract Book, Mons: Geological Society of Belgium, 197-197

Publ.-Id: 23365 - Permalink


Thyroid hormone status defines brown adipose tissue activity and browning of white adipose tissues in mice
Weiner, J.; Kranz, M.; Klöting, N.; Kunath, A.; Steinhoff, K.; Rijntjes, E.; Köhrle, J.; Zeisig, V.; Hankir, M.; Gebhardt, C.; Deuther-Conrad, W.; Heiker, J.; Kralisch, S.; Stumvoll, M.; Bluher, M.; Sabri, O.; Hesse, S.; Brust, P.; Tönjes, A.; Krause, K.;
The present study aimed to determine the effect of thyroid hormones dysfunction on brown adipose tissue activity and white adipose tissue browning in mice.
Twenty randomized female C57BL/6NTac mice per treatment group housed at room temperature were rendered hypothyroid or hyperthyroid. In-vivo small animal 18F-FDG PET/MRI was performed to determine the effects of hypo- and hyperthyroidism on BAT mass and BAT activity. Ex-vivo 14C-acetate loading assay and the assessment of expression of thermogenic genes and proteins allowed for the quantification of the oxidative and thermogenic capacities of WAT and BAT of eu-, hyper and hypothyroid mice.
18F-FDG PET/MRI revealed lack of brown adipose tissue activity in hypothyroid mice, whereas hyperthyroid mice displayed increased BAT mass alongside enhanced 18F-FDG uptake. In white adipose tissue of both, hyper- and hypothyroid mice, we found a significant induction of thermogenic genes together with a multilocular adipocytes expressing Ucp1.
Taken together, these results suggest that both the hyperthyroid and hypothyroid state affect WAT thermogenesis most likely as a consequence of enhanced adrenergic signaling or compensation for impaired adaptive thermogenesis, respectively.

Publ.-Id: 23364 - Permalink


Multistage uranium bioassociation kinetics of two Halobacterium noricense strains under highly saline conditions
Bader, M.; Müller, K.; Foerstendorf, H.; Swanson, J. S.; Cherkouk, A.;
Salt rock is one potential host rock formation being considered by Germany for the final disposal of radioactive waste. In addition to the characterization of geochemical and geophysical parameters, it is of great importance to take microbial activity of indigenous microorganisms into account for the safety assessment. Few studies have been conducted to investigate the microbial influence on the migration of radionuclides at high ionic strength. In this work, the extremely halophilic archaeon Halobacterium (Hbt.) noricense and its interactions with uranium were studied. Two different strains of the in salt rock common Hbt. noricense [1-4] were investigated. One was originally isolated from an Austrian salt mine (Hbt. noricense DSM-15987) [1] and the other from the US nuclear waste disposal site Waste Isolation Pilot Plant (WIPP, Carlsbad, NM) [2].
Biosorption kinetics were monitored in 3 M NaCl containing 40 or 50 µM uranium at pH 5.5 in the presence of Hbt. noricense cells. The fraction of bioassociated uranium was calculated from the uranium remaining in solu-tion analyzed by ICP-MS. Surprisingly, both strains of Hbt. noricense do not reflect typical sorption behavior; i.e. fast sorption within the first hours until reaching a stable equilibrium state. In this study, a fraction of uranium was sorbed within the first two hours of exposure time followed by a release of the radionuclide for a certain time. Subsequently, the amount of bioassociated uranium was found to increase very slowly until a maximum sorption of 80% was reached after 48 h. For a better understanding of this unique behavior, spectroscopic as well as microscopic methods were applied. Results from in situ Attenuated Total Reflection Fourier-transform Infrared (ATR FT-IR) spectroscopy evidenced that within the first two hours the actinide binds to carboxylic as well as to phosphate groups to cells of Hbt. noricense DSM-15987 simultaneously. The viability of Hbt. noricense cells was checked after contact with uranium by using the LIVE/DEAD® Bac LightTM Bacterial Viability Kit and analyzed with fluorescence microscopy. Almost all cells were alive even after one week of exposure to uranium. However, cell agglomeration was observed with increasing incubation time in both Hbt. noricense strains. For Hbt. noricense DSM-15987, a faster agglomeration process with agglomerates up to 200 µm in size was observed compared to the WIPP strain, which formed only microscopically visible agglomerates. The unusual, but reproducible bioassociation kinetics suggests that the WIPP strain and the Austrian strain react in the same way to uranium presence.

REFERENCES
[1] Gruber, C. et al. (2004) Extremophiles, Vol. 8, 431-439.
[2] Swanson, J. et al. (2012) LANL Report, LA-UR-12-22824.
[3] Gramain, A. et al. (2011) Environ. Microbiol., Vol. 13, 2105-2121.
[4] Yildiz, E. et al. (2012) Pol. J. Microbiol., Vol. 61, 111-117.
Keywords: Uranium biosorption, Halobacterium noricense
  • Lecture (Conference)
    Biometals (10th International Biometals Symposium), 10.-15.07.2016, Dresden, Deutschland

Publ.-Id: 23363 - Permalink


Euler-Euler Multiphase CFD (with focus on bubbly flows)
Rzehak, R.;
Vorstellung der Arbeiten in der Abteilung CFD des Instituts für Fluiddynamik am HZDR
  • Invited lecture (Conferences)
    Arbeitstreffen bei der Firma Bosch, 14.-15.01.2016, Renningen, Deutschland

Publ.-Id: 23362 - Permalink


Euler-Euler Modeling of Mass-Transfer in Bubbly Flows
Rzehak, R.; Krepper, E.;
CFD simulations of dispersed bubbly flow on the scale of technical equipment are feasible within the Eulerian two-fluid framework of interpenetrating continua. However, accurate numerical predictions rely on suitable closure models. Concerning the fluid dynamics of bubbly flows a certain degree of predictive capability has been reached recently. However, concerning mass transfer only few studies have been performed to date.
The present contribution gives an overview over the available results on closure relations for physical absorption/desorption, i.e. mass transfer without chemical reactions. Unsolved issues are highlighted, in particular on which parameters a suitable correlation for the mass transfer coefficient should be based.
In addition, a preliminary study on model validation is presented which makes use of experimentally determined mass transfer coefficients. The need for and requirements on suitable data for this purpose are emphasized.
Keywords: mass-transfer, dispersed gas-liquid multiphase flow, Euler-Euler two-fluid-model, closure relations, CFD simulation, model validation
  • Lecture (Conference)
    Jahrestreffen der ProcessNet-Fachgruppen Agglomerations- und Schüttguttechnik, Computational Fluid Dynamics und Mehrphasenströmungen, 29.02.-02.03.2016, Bingen, Deutschland

Publ.-Id: 23361 - Permalink


Euler-Euler Modeling of Hydrodynamics and Mass-Transfer in Bubbly Flows
Rzehak, R.; Kriebitzsch, S.; Krepper, E.;
CFD simulations of dispersed bubbly flow on the scale of technical equipment are feasible within the Eulerian two-fluid framework of interpenetrating continua. However, accurate numerical predictions rely on suitable closure models. To achieve predictive capability all details of the closure models have to be fixed in advance without reference to any measured data. Concerning the fluid dynamics of bubbly flows a baseline model has recently been proposed to this end and is shown to work for a range of different applications in a unified manner. This provides a reliable background which is well suited to add more complex physics. The content of the present contribution is such an extension to include also mass-transfer from / to the bubbles to the surrounding liquid. Shrinking / growth of the bubbles is taken into account within the inhomogeneous MUSIG model. A preliminary validation is provided using constant values for the mass transfer coefficient and the bubble size, but comparison is made with a set of experimental data providing axially resolved measurements. This contrasts previous works where comparison has been made only with integral data. A verification of the implementation is provided for the case with shrinking bubbles. The need for and requirements on suitable data for validation of a more refined model is emphasized.
Keywords: : mass-transfer, dispersed gas-liquid multiphase flow, Euler-Euler two-fluid-model, closure relations, CFD simulation, model validation
  • Contribution to proceedings
    9th International Conference on Multiphase Flow, ICMF-2016, 22.-27.05.2016, Firenze, Italia

Publ.-Id: 23360 - Permalink


In-situ X-ray observations showing the impact of natural and forced convection on dendritic solidification
Eckert, S.; Shevchenko, N.; Roshchupkina, O.; Sokolova, O.;
The directional solidification of Ga–25wt%In alloys was investigated using X-ray radioscopy, which offers a visual access to opaque melts and enables a basic, intuitional understanding of the complex interplay between melt flow and dendritic growth. Natural convection occurs owing to an unstable density stratification at the solid-liquid interface. Forced convection was produced by a rotating wheel. Our observations show a facilitation of the growth of primary trunks or lateral branches, suppression of side branching, dendrite remelting and fragmentation. The manifestation of all phenomena depends on the dendrite orientation, local direction and intensity of the flow. The forced flow eliminates the solutal plumes and damps the local fluctuations of solute concentration. It provokes a preferential growth of the secondary arms at the upstream side of the primary dendrite arms, whereas the high solute concentration at the downstream side of the dendrites can inhibit the formation of secondary arms.
Keywords: solidification, dendritic growth, macrosegregation, fragmentation, X-ray radioscopy
  • Invited lecture (Conferences)
    Michel Rappaz Honory Symposium: Frontiers in Solidification; TMS2016, 145th Annual Meeting and Exhibition, 14.-18.02.2016, Nashville, USA

Publ.-Id: 23359 - Permalink


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