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  • Weitere Quellen  (62)
  • International Union of Crystallography  (36)
  • Copernicus Publications (EGU)  (13)
  • Springer  (13)
  • 2020-2022  (62)
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  • 1
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    Facilitated crystal handling using a simple device for evaporation reduction in microtiter plates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-03-30
    Beschreibung: In the past two decades, most of the steps in a macromolecular crystallography experiment have undergone tremendous development with respect to speed, feasibility and increase of throughput. The part of the experimental workflow that is still a bottleneck, despite significant efforts, involves the manipulation and harvesting of the crystals for the diffraction experiment. Here, a novel low‐cost device is presented that functions as a cover for 96‐well crystallization plates. This device enables access to the individual experiments one at a time by its movable parts, while minimizing evaporation of all other experiments of the plate. In initial tests, drops of many typically used crystallization cocktails could be successfully protected for up to 6 h. Therefore, the manipulation and harvesting of crystals is straightforward for the experimenter, enabling significantly higher throughput. This is useful for many macromolecular crystallography experiments, especially multi‐crystal screening campaigns.
    Beschreibung: A simple and low‐cost device has been developed to minimize evaporation in microtiter plates for easy crystal handling and harvesting. image
    Schlagwort(e): 548 ; evaporation reduction ; crystal handling ; crystal harvesting ; crystallographic fragment screening
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  • 2
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    Cation distribution in Cu2ZnSnSe4, Cu2FeSnS4 and Cu2ZnSiSe4 by multiple‐edge anomalous diffraction (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publikationsdatum: 2021-03-30
    Beschreibung: Multiple‐Edge Anomalous Diffraction (MEAD) has been applied to various quaternary sulfosalts belonging to the adamantine compound family in order to validate the distribution of copper, zinc and iron cations in the structure. Semiconductors from this group of materials are promising candidates for photovoltaic applications. Their properties strongly depend on point defects, in particular related to cation order–disorder. However, Cu+, Zn2+ and Fe2+ have very similar scattering factors and are all but indistinguishable in usual X‐ray diffraction experiments. Anomalous diffraction utilizes the dependency of the atomic scattering factors f′ and f′′ of the energy of the radiation, especially close to the element‐specific absorption edges. In the MEAD technique, individual Bragg peaks are tracked over an absorption edge. The intensity changes depending on the structure factor can be highly characteristic for Miller indices selected for a specific structural problem, but require very exact measurements. Beamline KMC‐2 at synchrotron BESSY II, Berlin, has been recently upgraded for this technique. Anomalous X‐ray powder diffraction and XAFS compliment the data. Application of this technique confirmed established cation distribution in Cu2ZnSnSe4 (CZTSe) and Cu2FeSnS4 (CFTS). In contrast to the literature, cation distribution in Cu2ZnSiSe4 (CZSiSe) is shown to adopt a highly ordered wurtz‐kesterite structure type.
    Beschreibung: Multiple‐Edge Anomalous Diffraction (MEAD) has been applied to various quaternary sulfosalts belonging to the adamantine compound family in order to validate the distribution of copper, zinc and iron cations in the structure. Application of this technique confirms established cation distribution in Cu2ZnSnSe4 (CZTSe) and Cu2FeSnS4 (CFTS), but in Cu2ZnSiSe4 (CZSiSe) the cation distribution is shown to adopt a highly ordered wurtz‐kesterite structure type in contrast to the literature. image
    Schlagwort(e): 548 ; synchrotron ; anomalous diffraction ; semiconductor ; MEAD
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  • 3
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    The copper(II)‐binding tripeptide GHK, a valuable crystallization and phasing tag for macromolecular crystallography (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publikationsdatum: 2021-03-27
    Beschreibung: The growth of diffraction‐quality crystals and experimental phasing remain two of the main bottlenecks in protein crystallography. Here, the high‐affinity copper(II)‐binding tripeptide GHK was fused to the N‐terminus of a GFP variant and an MBP‐FG peptide fusion. The GHK tag promoted crystallization, with various residues (His, Asp, His/Pro) from symmetry molecules completing the copper(II) square‐pyramidal coordination sphere. Rapid structure determination by copper SAD phasing could be achieved, even at a very low Bijvoet ratio or after significant radiation damage. When collecting highly redundant data at a wavelength close to the copper absorption edge, residual S‐atom positions could also be located in log‐likelihood‐gradient maps and used to improve the phases. The GHK copper SAD method provides a convenient way of both crystallizing and phasing macromolecular structures, and will complement the current trend towards native sulfur SAD and MR‐SAD phasing.
    Beschreibung: A novel three‐residue tag containing the residues GHK that can be used to promote crystallization and in SAD phasing experiments using its tightly bound copper ion is described. image
    Schlagwort(e): 548 ; phasing ; crystallization ; GHK ; SAD
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  • 4
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    Determining paracrystallinity in mixed‐tacticity polyhydroxybutyrates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publikationsdatum: 2021-03-30
    Beschreibung: Recently, the authors reported on the development of crystallinity in mixed‐tacticity polyhydroxybutyrates. Comparable values reported in the literature vary depending on the manner of determination, the discrepancies being partially attributable to scattering from paracrystalline portions of the material. These portions can be qualified by peak profile fitting or quantified by allocation of scattered X‐ray intensities. However, the latter requires a good quality of the former, which in turn must additionally account for peak broadening inherent in the measurement setup, and due to limited crystallite sizes and the possible presence of microstrain. Since broadening due to microstrain and paracrystalline order both scale with scattering vector, they are easily confounded. In this work, a method to directionally discern these two influences on the peak shape in a Rietveld refinement is presented. Allocating intensities to amorphous, bulk and paracrystalline portions with changing tactic disturbance provided internal validations of the obtained directional numbers. In addition, the correlation between obtained thermal factors and Young's moduli, determined in earlier work, is discussed.
    Beschreibung: A method to robustly determine paracrystalline contents from Rietveld‐refined powder X‐ray data is presented and discussed for the example of mixed‐tacticity polyhydroxybutyrates. image
    Schlagwort(e): 548 ; polyhydroxybutyrates ; mixed tacticity ; paracrystallinity ; Rietveld refinement ; thermal factors
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  • 5
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    Concepts for nondestructive and depth‐resolved X‐ray residual stress analysis in the near‐surface region of nearly single crystalline materials with mosaic structure (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publikationsdatum: 2021-03-27
    Beschreibung: Two evaluation concepts for nondestructive depth‐resolved X‐ray residual stress analysis in the near‐surface region of materials with cubic symmetry and nearly single crystalline structure are introduced by simulated examples. Both concepts are based on the same data acquisition strategy, which consists in the determination of lattice‐spacing depth profiles along the ⟨hkl⟩ poles by stepwise sample rotation around the scattering vector. Segmentation of these profiles parallel to the sample surface provides the lattice strain state as a function of depth. The first evaluation concept extends the crystallite group method developed for materials with pronounced crystallographic texture by the feature of depth resolution and can be applied to samples with arbitrary orientation. The second evaluation concept, which adapts the linear regression approach of the sin2ψ method for the case of single crystalline materials, is restricted to samples with (001) orientation. The influence of the strain‐free lattice parameter a0 on residual stress analysis using both evaluation concepts is discussed on the basis of explicitly derived relations.
    Beschreibung: Two data evaluation concepts are proposed for nondestructive and depth‐resolved X‐ray residual stress analysis by means of energy‐dispersive diffraction on materials featuring cubic symmetry and a nearly single crystalline structure. image
    Schlagwort(e): 548 ; residual stress ; X‐ray diffraction ; depth‐resolved analysis ; mosaic crystals
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  • 6
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    X‐ray dichroism in polyimide caused by non‐resonant scattering (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-03-30
    Beschreibung: Dichroism is one of the most important optical effects in both the visible and the X‐ray range. Besides absorption, scattering can also contribute to dichroism. This paper demonstrates that, based on the example of polyimide, materials can show tiny dichroism even far from electronic resonances due to scattering. Although the effect is small, it can lead to a measurable polarization change and might have influence on highly sensitive polarimetric experiments.
    Beschreibung: Aligned molecules, for example in polyimide foils, lead to small dichroism even far from resonances, which can be revealed by high‐precision X‐ray polarimetry. image
    Schlagwort(e): 548 ; polyimide ; polarization ; X‐ray polarimetry ; wide‐angle scattering ; X‐ray dichroism
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  • 7
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    Elastic stiffness coefficients of thiourea from thermal diffuse scattering (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-03-27
    Beschreibung: The complete elastic stiffness tensor of thiourea has been determined from thermal diffuse scattering (TDS) using high‐energy photons (100 keV). Comparison with earlier data confirms a very good agreement of the tensor coefficients. In contrast with established methods to obtain elastic stiffness coefficients (e.g. Brillouin spectroscopy, inelastic X‐ray or neutron scattering, ultrasound spectroscopy), their determination from TDS is faster, does not require large samples or intricate sample preparation, and is applicable to opaque crystals. Using high‐energy photons extends the applicability of the TDS‐based approach to organic compounds which would suffer from radiation damage at lower photon energies.
    Beschreibung: The elastic stiffness coefficients of thiourea are determined from thermal diffuse scattering. image
    Schlagwort(e): 548 ; thermal diffuse scattering ; elastic stiffness ; thiourea
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  • 8
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    Fast fitting of reflectivity data of growing thin films using neural networks (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-07-03
    Beschreibung: X‐ray reflectivity (XRR) is a powerful and popular scattering technique that can give valuable insight into the growth behavior of thin films. This study shows how a simple artificial neural network model can be used to determine the thickness, roughness and density of thin films of different organic semiconductors [diindenoperylene, copper(II) phthalocyanine and α‐sexithiophene] on silica from their XRR data with millisecond computation time and with minimal user input or a priori knowledge. For a large experimental data set of 372 XRR curves, it is shown that a simple fully connected model can provide good results with a mean absolute percentage error of 8–18% when compared with the results obtained by a genetic least mean squares fit using the classical Parratt formalism. Furthermore, current drawbacks and prospects for improvement are discussed.
    Beschreibung: Artificial neural networks trained with simulated data are shown to correctly and quickly determine film parameters from experimental X‐ray reflectivity curves.
    Schlagwort(e): 548 ; X‐ray reflectivity ; machine learning ; organic semi‐conductors ; neural networks
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  • 9
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    Numerically stable form factor of any polygon and polyhedron (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-05
    Beschreibung: Coordinate‐free expressions for the form factors of arbitrary polygons and polyhedra are derived using the divergence theorem and Stokes's theorem. Apparent singularities, all removable, are discussed in detail. Cancellation near the singularities causes a loss of precision that can be avoided by using series expansions. An important application domain is small‐angle scattering by nanocrystals.
    Beschreibung: Coordinate‐free expressions for the form factors of arbitrary polygons and polyhedra are derived using the divergence theorem and Stokes's theorem. Series expansions are used to ensure numeric precision close to apparent singularities. image
    Schlagwort(e): 548 ; form factors ; polyhedra ; Fourier shape transform
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  • 10
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    ROBL‐II at ESRF: a synchrotron toolbox for actinide research (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-30
    Beschreibung: ROBL‐II provides four different experimental stations to investigate actinide and other alpha‐ and beta‐emitting radionuclides at the new EBS storage ring of ESRF within an energy range of 3 to 35 keV. The XAFS station consists of a highly automatized, high sample throughput installation in a glovebox, to measure EXAFS and conventional XANES of samples routinely at temperatures down to 10 K, and with a detection limit in the sub‐p.p.m. range. The XES station with its five bent‐crystal analyzer, Johann‐type setup with Rowland circles of 1.0 and 0.5 m radii provides high‐energy resolution fluorescence detection (HERFD) for XANES, XES, and RIXS measurements, covering both actinide L and M edges together with other elements accessible in the 3 to 20 keV energy range. The six‐circle heavy duty goniometer of XRD‐1 is equipped for both high‐resolution powder diffraction as well as surface‐sensitive CTR and RAXR techniques. Single crystal diffraction, powder diffraction with high temporal resolution, as well as X‐ray tomography experiments can be performed at a Pilatus 2M detector stage (XRD‐2). Elaborate radioprotection features enable a safe and easy exchange of samples between the four different stations to allow the combination of several methods for an unprecedented level of information on radioactive samples for both fundamental and applied actinide and environmental research.
    Beschreibung: ROBL‐II at ESRF provides four experimental stations to investigate actinides with X‐ray absorption and emission spectroscopy, and with surface, high‐resolution powder, and single‐crystal X‐ray diffractometry.
    Schlagwort(e): 549 ; actinides ; EXAFS ; XANES ; HERFD‐XANES ; XAS ; XES ; RIXS ; XRD ; CTR ; RAXR ; surface diffraction
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  • 11
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    ATSAS 3.0: expanded functionality and new tools for small‐angle scattering data analysis (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-03-30
    Beschreibung: The ATSAS software suite encompasses a number of programs for the processing, visualization, analysis and modelling of small‐angle scattering data, with a focus on the data measured from biological macromolecules. Here, new developments in the ATSAS 3.0 package are described. They include IMSIM, for simulating isotropic 2D scattering patterns; IMOP, to perform operations on 2D images and masks; DATRESAMPLE, a method for variance estimation of structural invariants through parametric resampling; DATFT, which computes the pair distance distribution function by a direct Fourier transform of the scattering data; PDDFFIT, to compute the scattering data from a pair distance distribution function, allowing comparison with the experimental data; a new module in DATMW for Bayesian consensus‐based concentration‐independent molecular weight estimation; DATMIF, an ab initio shape analysis method that optimizes the search model directly against the scattering data; DAMEMB, an application to set up the initial search volume for multiphase modelling of membrane proteins; ELLLIP, to perform quasi‐atomistic modelling of liposomes with elliptical shapes; NMATOR, which models conformational changes in nucleic acid structures through normal mode analysis in torsion angle space; DAMMIX, which reconstructs the shape of an unknown intermediate in an evolving system; and LIPMIX and BILMIX, for modelling multilamellar and asymmetric lipid vesicles, respectively. In addition, technical updates were deployed to facilitate maintainability of the package, which include porting the PRIMUS graphical interface to Qt5, updating SASpy – a PyMOL plugin to run a subset of ATSAS tools – to be both Python 2 and 3 compatible, and adding utilities to facilitate mmCIF compatibility in future ATSAS releases. All these features are implemented in ATSAS 3.0, freely available for academic users at https://www.embl‐hamburg.de/biosaxs/software.html.
    Beschreibung: ATSAS is a comprehensive software suite for the processing, visualization, analysis and modelling of small‐angle scattering data. This article describes developments in the ATSAS 3.0 release, including new programs for data simulation and for the structural modelling of lipids, nucleic acids and polydisperse systems. image
    Schlagwort(e): 548 ; small‐angle scattering ; data analysis ; biological macromolecules ; structural modelling ; ATSAS
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  • 12
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    XGANDALF – extended gradient descent algorithm for lattice finding (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-03-27
    Beschreibung: Serial crystallography records still diffraction patterns from single, randomly oriented crystals, then merges data from hundreds or thousands of them to form a complete data set. To process the data, the diffraction patterns must first be indexed, equivalent to determining the orientation of each crystal. A novel automatic indexing algorithm is presented, which in tests usually gives significantly higher indexing rates than alternative programs currently available for this task. The algorithm does not require prior knowledge of the lattice parameters but can make use of that information if provided, and also allows indexing of diffraction patterns generated by several crystals in the beam. Cases with a small number of Bragg spots per pattern appear to particularly benefit from the new approach. The algorithm has been implemented and optimized for fast execution, making it suitable for real‐time feedback during serial crystallography experiments. It is implemented in an open‐source C++ library and distributed under the LGPLv3 licence. An interface to it has been added to the CrystFEL software suite.
    Beschreibung: A description and evaluation are given of XGANDALF, extended gradient descent algorithm for lattice finding, an algorithm developed for fast and accurate indexing of snapshot diffraction patterns. image
    Schlagwort(e): 548 ; indexing ; XGANDALF ; CrystFEL ; multiple lattices ; serial crystallography
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  • 13
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    pinkIndexer – a universal indexer for pink‐beam X‐ray and electron diffraction snapshots (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-03-27
    Beschreibung: A crystallographic indexing algorithm, pinkIndexer, is presented for the analysis of snapshot diffraction patterns. It can be used in a variety of contexts including measurements made with a monochromatic radiation source, a polychromatic source or with radiation of very short wavelength. As such, the algorithm is particularly suited to automated data processing for two emerging measurement techniques for macromolecular structure determination: serial pink‐beam X‐ray crystallography and serial electron crystallography, which until now lacked reliable programs for analyzing many individual diffraction patterns from crystals of uncorrelated orientation. The algorithm requires approximate knowledge of the unit‐cell parameters of the crystal, but not the wavelengths associated with each Bragg spot. The use of pinkIndexer is demonstrated by obtaining 1005 lattices from a published pink‐beam serial crystallography data set that had previously yielded 140 indexed lattices. Additionally, in tests on experimental serial crystallography diffraction data recorded with quasi‐monochromatic X‐rays and with electrons the algorithm indexed more patterns than other programs tested.
    Beschreibung: pinkIndexer, an algorithm developed for indexing of snapshot diffraction patterns recorded with pink‐beam X‐rays, monochromatic X‐rays and electrons, is described and its use evaluated. image
    Schlagwort(e): 548 ; indexing ; pinkIndexer ; CrystFEL ; pink X‐ray beam ; serial electron diffraction
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  • 14
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    Crystal structure of human CRM1, covalently modified by 2‐mercaptoethanol on Cys528, in complex with RanGTP (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-17
    Beschreibung: CRM1 is a nuclear export receptor that has been intensively targeted over the last decade for the development of antitumor and antiviral drugs. Structural analysis of several inhibitor compounds bound to CRM1 revealed that their mechanism of action relies on the covalent modification of a critical cysteine residue (Cys528 in the human receptor) located in the nuclear export signal‐binding cleft. This study presents the crystal structure of human CRM1, covalently modified by 2‐mercaptoethanol on Cys528, in complex with RanGTP at 2.58 Å resolution. The results demonstrate that buffer components can interfere with the characterization of cysteine‐dependent inhibitor compounds.
    Beschreibung: The covalent modification of human CRM1 by 2‐mercaptoethanol interferes with the characterization of cysteine‐dependent inhibitor compounds. image
    Schlagwort(e): 548 ; nuclear export ; cancer ; exportin 1 ; cysteine modification
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  • 15
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    Staircase array of inclined refractive multi‐lenses for large field of view pixel super‐resolution scanning transmission hard X‐ray microscopy (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-26
    Beschreibung: Owing to the development of X‐ray focusing optics during the past decades, synchrotron‐based X‐ray microscopy techniques allow the study of specimens with unprecedented spatial resolution, down to 10 nm, using soft and medium X‐ray photon energies, though at the expense of the field of view (FOV). One of the approaches to increase the FOV to square millimetres is raster‐scanning of the specimen using a single nanoprobe; however, this results in a long data acquisition time. This work employs an array of inclined biconcave parabolic refractive multi‐lenses (RMLs), fabricated by deep X‐ray lithography and electroplating to generate a large number of long X‐ray foci. Since the FOV is limited by the pattern height if a single RML is used by impinging X‐rays parallel to the substrate, many RMLs at regular intervals in the orthogonal direction were fabricated by tilted exposure. By inclining the substrate correspondingly to the tilted exposure, 378000 X‐ray line foci were generated with a length in the centimetre range and constant intervals in the sub‐micrometre range. The capability of this new X‐ray focusing device was first confirmed using ray‐tracing simulations and then using synchrotron radiation at BL20B2 of SPring‐8, Japan. Taking account of the fact that the refractive lens is effective for focusing high‐energy X‐rays, the experiment was performed with 35 keV X‐rays. Next, by scanning a specimen through the line foci, this device was used to perform large FOV pixel super‐resolution scanning transmission hard X‐ray microscopy (PSR‐STHXM) with a 780 ± 40 nm spatial resolution within an FOV of 1.64 cm × 1.64 cm (limited by the detector area) and a total scanning time of 4 min. Biomedical implant abutments fabricated via selective laser melting using Ti–6Al–4V medical alloy were measured by PSR‐STHXM, suggesting its unique potential for studying extended and thick specimens. Although the super‐resolution function was realized in one dimension in this study, it can be expanded to two dimensions by aligning a pair of presented devices orthogonally.
    Beschreibung: A new X‐ray focusing device generates hundreds of thousands of line foci, periodically spaced in the sub‐micrometre range, with centimetre length. It enables to achieve large FOV pixel super‐resolution scanning transmission hard X‐ray microscopy. image
    Schlagwort(e): 502.82 ; inclined refractive X‐ray multi‐lens array ; pixel super‐resolution ; scanning transmission hard X‐ray microscopy ; deep X‐ray lithography and electroplating
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  • 16
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    A new concept for temporal gating of synchrotron X‐ray pulses (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-07-02
    Beschreibung: A new concept for temporal gating of synchrotron X‐ray pulses based on laser‐induced thermal transient gratings is presented. First experimental tests of the concept yield a diffraction efficiency of 0.18%; however, the calculations indicate a theoretical efficiency and contrast of 〉30% and 10−5, respectively. The full efficiency of the pulse picker has not been reached yet due to a long‐range thermal deformation of the sample after absorption of the excitation laser. This method can be implemented in a broad spectral range (100 eV to 20 keV) and is only minimally invasive to an existing setup.
    Beschreibung: A new concept for temporal gating of synchrotron X‐ray pulses based on laser‐induced thermal transient gratings is presented.
    Schlagwort(e): 548 ; synchrotron ; time‐resolved ; thermal deformation ; transient grating ; pulse picking
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  • 17
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    The time‐resolved hard X‐ray diffraction endstation KMC‐3 XPP at BESSY II (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-06
    Beschreibung: The time‐resolved hard X‐ray diffraction endstation KMC‐3 XPP for optical pump/X‐ray probe experiments at the electron storage ring BESSY II is dedicated to investigating the structural response of thin film samples and heterostructures after their excitation with ultrashort laser pulses and/or electric field pulses. It enables experiments with access to symmetric and asymmetric Bragg reflections via a four‐circle diffractometer and it is possible to keep the sample in high vacuum and vary the sample temperature between ∼15 K and 350 K. The femtosecond laser system permanently installed at the beamline allows for optical excitation of the sample at 1028 nm. A non‐linear optical setup enables the sample excitation also at 514 nm and 343 nm. A time‐resolution of 17 ps is achieved with the `low‐α' operation mode of the storage ring and an electronic variation of the delay between optical pump and hard X‐ray probe pulse conveniently accesses picosecond to microsecond timescales. Direct time‐resolved detection of the diffracted hard X‐ray synchrotron pulses use a gated area pixel detector or a fast point detector in single photon counting mode. The range of experiments that are reliably conducted at the endstation and that detect structural dynamics of samples excited by laser pulses or electric fields are presented.
    Beschreibung: The KMC‐3 XPP endstation of the synchrotron BESSY II is dedicated to time‐resolved studies of structural dynamics of matter upon optical and/or electrical excitation using hard X‐ray diffraction with an accessible time range from 17 ps to several microseconds. image
    Schlagwort(e): 548 ; beamline instrumentation ; time‐resolved X‐ray diffraction ; optical excitation ; thermal transport ; ferroelectric switching
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  • 18
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    Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publikationsdatum: 2021-03-27
    Beschreibung: The crystal structures of sodium ethoxide (sodium ethanolate, NaOEt), sodium n‐propoxide (sodium n‐propanolate, NaOnPr), sodium n‐butoxide (sodium n‐butanolate, NaOnBu) and sodium n‐pentoxide (sodium n‐amylate, NaOnAm) were determined from powder X‐ray diffraction data. NaOEt crystallizes in space group P421m, with Z = 2, and the other alkoxides crystallize in P4/nmm, with Z = 2. To resolve space‐group ambiguities, a Bärnighausen tree was set up, and Rietveld refinements were performed with different models. In all structures, the Na and O atoms form a quadratic net, with the alkyl groups pointing outwards on both sides (anti‐PbO type). The alkyl groups are disordered. The disorder becomes even more pronounced with increasing chain length. Recrystallization from the corresponding alcohols yielded four sodium alkoxide solvates: sodium ethoxide ethanol disolvate (NaOEt·2EtOH), sodium n‐propoxide n‐propanol disolvate (NaOnPr·2nPrOH), sodium isopropoxide isopropanol pentasolvate (NaOiPr·5iPrOH) and sodium tert‐amylate tert‐amyl alcohol monosolvate (NaOtAm·tAmOH, tAm = 2‐methyl‐2‐butyl). Their crystal structures were determined by single‐crystal X‐ray diffraction. All these solvates form chain structures consisting of Na+, –O− and –OH groups, encased by alkyl groups. The hydrogen‐bond networks diverge widely among the solvate structures. The hydrogen‐bond topology of the iPrOH network in NaOiPr·5iPrOH shows branched hydrogen bonds and differs considerably from the networks in pure crystalline iPrOH.
    Beschreibung: The crystal structures of NaOEt, NaOPr, NaOBu and NaOAm (Am = amyl = pentyl) were determined from powder data. These compounds crystallize in an anti‐PbO structure in the space groups P21m and P4/nmm. Additionally, solvates with the composition NaOEt·2EtOH, NaOPr·2PrOH, NaOiPr·5iPrOH and NaOtAm·tAmOH were synthesized, and their structures were determined from single crystals. They form interesting chain structures of different compositions and topologies. image
    Schlagwort(e): 548 ; sodium alkoxide ; powder data ; solvate ; isopropanol ; Bärnighausen tree ; PXRD
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  • 19
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    Small‐angle X‐ray scattering from GaN nanowires on Si(111): facet truncation rods, facet roughness and Porod's law (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-03-27
    Beschreibung: Small‐angle X‐ray scattering from GaN nanowires grown on Si(111) is measured in the grazing‐incidence geometry and modelled by means of a Monte Carlo simulation that takes into account the orientational distribution of the faceted nanowires and the roughness of their side facets. It is found that the scattering intensity at large wavevectors does not follow Porod's law I(q) ∝ q−4. The intensity depends on the orientation of the side facets with respect to the incident X‐ray beam. It is maximum when the scattering vector is directed along a facet normal, reminiscent of surface truncation rod scattering. At large wavevectors q, the scattering intensity is reduced by surface roughness. A root‐mean‐square roughness of 0.9 nm, which is the height of just 3–4 atomic steps per micrometre‐long facet, already gives rise to a strong intensity reduction.
    Beschreibung: The intensity of small‐angle X‐ray scattering from GaN nanowires on Si(111) depends on the orientation of the side facets with respect to the incident beam. This reminiscence of truncation rod scattering gives rise to a deviation from Porod's law. A roughness of just 3–4 atomic steps per micrometre‐long side facet notably changes the intensity curves. image
    Schlagwort(e): 548 ; nanowires ; Porod's law ; facet truncation rods ; small‐angle X‐ray scattering ; SAXS ; grazing‐incidence small‐angle X‐ray scattering ; GISAXS
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  • 20
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    The accuracy of protein models automatically built into cryo‐EM maps with ARP/wARP (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-28
    Beschreibung: Recent developments in cryogenic electron microscopy (cryo‐EM) have enabled structural studies of large macromolecular complexes at resolutions previously only attainable using macromolecular crystallography. Although a number of methods can already assist in de novo building of models into high‐resolution cryo‐EM maps, automated and reliable map interpretation remains a challenge. Presented here is a systematic study of the accuracy of models built into cryo‐EM maps using ARP/wARP. It is demonstrated that the local resolution is a good indicator of map interpretability, and for the majority of the test cases ARP/wARP correctly builds 90% of main‐chain fragments in regions where the local resolution is 4.0 Å or better. It is also demonstrated that the coordinate accuracy for models built into cryo‐EM maps is comparable to that of X‐ray crystallographic models at similar local cryo‐EM and crystallographic resolutions. The model accuracy also correlates with the refined atomic displacement parameters.
    Schlagwort(e): 548 ; ARP/wARP ; model building ; cryo‐EM ; model accuracy ; sequence assignment
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  • 21
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    Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr2CO4 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-05
    Beschreibung: Carbonates containing CO4 groups as building blocks have recently been discovered. A new orthocarbonate, Sr2CO4 is synthesized at 92 GPa and at a temperature of 2500 K. Its crystal structure was determined by in situ synchrotron single‐crystal X‐ray diffraction, selecting a grain from a polycrystalline sample. Strontium orthocarbonate crystallizes in the orthorhombic crystal system (space group Pnma) with CO4, SrO9 and SrO11 polyhedra as the main building blocks. It is isostructural to Ca2CO4. DFT calculations reproduce the experimental findings very well and have, therefore, been used to predict the equation of state, Raman and IR spectra, and to assist in the discussion of bonding in this compound.
    Beschreibung: A new orthocarbonate, Sr2CO4, was synthesized under extreme pressure and temperature conditions of 92 GPa and 2500 K, respectively. The crystal structure of the compound s fully characterized in situ by synchrotron single‐crystal X‐ray diffraction and DFT calculations were employed to provide insight into its equation of state, Raman and IR spectra, and bonding. image
    Schlagwort(e): 548 ; orthocarbonates ; crystal structure ; single‐crystal X‐ray diffraction ; high pressure ; Sr2CO4
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  • 22
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    Anomalous SAXS at P12 beamline EMBL Hamburg: instrumentation and applications (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-28
    Beschreibung: Small‐angle X‐ray scattering (SAXS) is an established method for studying nanostructured systems and in particular biological macromolecules in solution. To obtain element‐specific information about the sample, anomalous SAXS (ASAXS) exploits changes of the scattering properties of selected atoms when the energy of the incident X‐rays is close to the binding energy of their electrons. While ASAXS is widely applied to condensed matter and inorganic systems, its use for biological macromolecules is challenging because of the weak anomalous effect. Biological objects are often only available in small quantities and are prone to radiation damage, which makes biological ASAXS measurements very challenging. The BioSAXS beamline P12 operated by the European Molecular Biology Laboratory (EMBL) at the PETRA III storage ring (DESY, Hamburg) is dedicated to studies of weakly scattering objects. Here, recent developments at P12 allowing for ASAXS measurements are presented. The beamline control, data acquisition and data reduction pipeline of the beamline were adapted to conduct ASAXS experiments. Modelling tools were developed to compute ASAXS patterns from atomic models, which can be used to analyze the data and to help designing appropriate data collection strategies. These developments are illustrated with ASAXS experiments on different model systems performed at the P12 beamline.
    Schlagwort(e): 548 ; ASAXS ; biological SAXS ; metalloproteins ; gold nanoparticles ; anomalous scattering ; beamline development
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  • 23
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    Symmetry relations in wurtzite nitrides and oxide nitrides and the curious case of Pmc21 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-27
    Beschreibung: Binary III–V nitrides such as AlN, GaN and InN in the wurtzite‐type structure have long been considered as potent semiconducting materials because of their optoelectronic properties, amongst others. With rising concerns over the utilization of scarce elements, a replacement of the trivalent cations by others in ternary and multinary nitrides has led to the development of different variants of nitrides and oxide nitrides crystallizing in lower‐symmetry variants of wurtzite. This work presents the symmetry relationships between these structural types specific to nitrides and oxide nitrides and updates some prior work on this matter. The non‐existence of compounds crystallizing in Pmc21, formally the highest subgroup of the wurtzite type fulfilling Pauling's rules for 1:1:2 stoichiometries, has been puzzling scientists for a while; a rationalization is given, from a crystallographic basis, of why this space group is unlikely to be adopted.
    Schlagwort(e): 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
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  • 24
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    Comparison and evaluation of pair distribution functions, using a similarity measure based on cross‐correlation functions (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-20
    Beschreibung: An approach for the comparison of pair distribution functions (PDFs) has been developed using a similarity measure based on cross‐correlation functions. The PDF is very sensitive to changes in the local structure, i.e. small deviations in the structure can cause large signal shifts and significant discrepancies between the PDFs. Therefore, a comparison based on pointwise differences (e.g. R values and difference curves) may lead to the assumption that the investigated PDFs as well as the corresponding structural models are not in agreement at all, whereas a careful visual inspection of the investigated structural models and corresponding PDFs may reveal a relatively good match. To quantify the agreement of different PDFs for those cases an alternative approach is introduced: the similarity measure based on cross‐correlation functions. In this paper, the power of this application of the similarity measure to the analysis of PDFs is highlighted. The similarity measure is compared with the classical Rwp values as representative of the comparison based on pointwise differences as well as with the Pearson product‐moment correlation coefficient, using polymorph IV of barbituric acid as an example.
    Beschreibung: A novel approach to the quantification of the agreement between pair distribution functions by a similarity measure based on cross‐correlation functions is introduced and evaluated. image
    Schlagwort(e): 548 ; pair distribution functions ; similarity measures ; total scattering techniques ; cross‐correlation functions ; R values
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  • 25
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    Novel experimental setup for megahertz X‐ray diffraction in a diamond anvil cell at the High Energy Density (HED) instrument of the European X‐ray Free‐Electron Laser (EuXFEL) (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-26
    Beschreibung: The high‐precision X‐ray diffraction setup for work with diamond anvil cells (DACs) in interaction chamber 2 (IC2) of the High Energy Density instrument of the European X‐ray Free‐Electron Laser is described. This includes beamline optics, sample positioning and detector systems located in the multipurpose vacuum chamber. Concepts for pump–probe X‐ray diffraction experiments in the DAC are described and their implementation demonstrated during the First User Community Assisted Commissioning experiment. X‐ray heating and diffraction of Bi under pressure, obtained using 20 fs X‐ray pulses at 17.8 keV and 2.2 MHz repetition, is illustrated through splitting of diffraction peaks, and interpreted employing finite element modeling of the sample chamber in the DAC.
    Beschreibung: The high‐precision X‐ray diffraction (XRD) setup for work with diamond anvil cells (DACs) in Interaction Chamber 2 of the High Energy Density (HED) instrument of the European X‐ray Free‐Electron Laser is described. image
    Schlagwort(e): 548 ; diamond anvil cells ; X‐ray free‐electron lasers ; high‐precision X‐ray diffraction ; finite element modeling
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  • 26
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    The anisotropy in the optical constants of quartz crystals for soft X‐rays (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-26
    Beschreibung: The refractive index of a y‐cut SiO2 crystal surface is reconstructed from orientation‐dependent soft X‐ray reflectometry measurements in the energy range from 45 to 620 eV. Owing to the anisotropy of the crystal structure in the (100) and (001) directions, a significant deviation of the measured reflectance at the Si L2,3 and O K absorption edges is observed. The anisotropy in the optical constants reconstructed from these data is also confirmed by ab initio Bethe–Salpeter equation calculations for the O K edge. This new experimental data set expands the existing literature data for quartz crystal optical constants significantly, particularly in the near‐edge regions.
    Beschreibung: The refractive index of a y‐cut SiO2 crystal surface is reconstructed from polarization‐dependent soft X‐ray reflectometry measurements in the energy range from 45 to 620 eV. The reconstructed anisotropy in the optical constants is also confirmed by ab initio Bethe–Salpeter equation calculations of the O K edge. image
    Schlagwort(e): 548 ; optical constants ; quartz ; anisotropy ; soft X‐ray reflectometry
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  • 27
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    Unravelling the crystal structure of Nd5.8WO12−δ and Nd5.7W0.75Mo0.25O12−δ mixed ionic electronic conductors (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-07-05
    Beschreibung: Mixed ionic electronic conducting ceramics Nd6−yWO12−δ (δ is the oxygen deficiency) provide excellent stability in harsh environments containing strongly reactive gases such as CO2, CO, H2, H2O or H2S. Due to this chemical stability, they are promising and cost‐efficient candidate materials for gas separation, catalytic membrane reactors and protonic ceramic fuel cell technologies. As in La6−yWO12−δ, the ionic/electronic transport mechanism in Nd6−yWO12−δ is expected to be largely controlled by the crystal structure, the conclusive determination of which is still lacking. This work presents a crystallographic study of Nd5.8WO12−δ and molybdenum‐substituted Nd5.7W0.75Mo0.25O12−δ prepared by the citrate complexation route. High‐resolution synchrotron and neutron powder diffraction data were used in combined Rietveld refinements to unravel the crystal structure of Nd5.8WO12−δ and Nd5.7W0.75Mo0.25O12−δ. Both investigated samples crystallize in a defect fluorite crystal structure with space group Fm3m and doubled unit‐cell parameter due to cation ordering. Mo replaces W at both Wyckoff sites 4a and 48h and is evenly distributed, in contrast with La6−yWO12−δ. X‐ray absorption spectroscopy as a function of partial pressure pO2 in the near‐edge regions excludes oxidation state changes of Nd (Nd3+) and W (W6+) in reducing conditions: the enhanced hydrogen permeation, i.e. ambipolar conduction, observed in Mo‐substituted Nd6−yWO12−δ is therefore explained by the higher Mo reducibility and the creation of additional – disordered – oxygen vacancies.
    Beschreibung: The crystal structures of non‐substituted and Mo‐substituted neodymium tungstates are described in detail through neutron diffraction and high‐resolution X‐ray diffraction. Combined X‐ray and neutron diffraction refinements and electron probe micro‐analysis were employed to locate Mo atoms in the crystal structure of Nd6−yW1−zMozO12−δ (z = 0, 0.25), while X‐ray absorption spectroscopy in the near‐edge regions confirmed no changes in the oxidation states of Nd and W.
    Schlagwort(e): 548 ; powder diffraction ; mixed conductors ; X‐ray absorption spectroscopy (XAS) ; Nd6−yWO12−δ
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  • 28
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    High‐temperature treatments of niobium under high vacuum, dilute air‐ and nitrogen‐atmospheres as investigated by in situ X‐ray absorption spectroscopy (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-30
    Beschreibung: Niobium metal foils were heat‐treated at 900°C under different conditions and in situ investigated with time‐resolved X‐ray absorption fine‐structure (EXAFS and XANES) measurements. The present study aims to mimic the conditions usually applied for heat treatments of Nb materials used for superconducting radiofrequency cavities, in order to better understand the evolving processes during vacuum annealing as well as for heat treatments in controlled dilute gases. Annealing in vacuum in a commercially available cell showed a substantial amount of oxidation, so that a designated new cell was designed and realized, allowing treatments under clean high‐vacuum conditions as well as under well controllable gas atmospheres. The experiments performed under vacuum demonstrated that the original structure of the Nb foils is preserved, while a detailed evaluation of the X‐ray absorption fine‐structure data acquired during treatments in dilute air atmospheres (10−5 mbar to 10−3 mbar) revealed a linear oxidation with the time of the treatment, and an oxidation rate proportional to the oxygen (air) pressure. The structure of the oxide appears to be very similar to that of polycrystalline NbO. The cell also permits controlled exposures to other reactive gases at elevated temperatures; here the Nb foils were exposed to dilute nitrogen atmospheres after a pre‐conditioning of the studied Nb material for one hour under high‐vacuum conditions, in order to imitate typical conditions used for nitrogen doping of cavity materials. Clear structural changes induced by the N2 exposure were found; however, no evidence for the formation of niobium nitride could be derived from the EXAFS and XANES experiments. The presented results establish the feasibility to study the structural changes of the Nb materials in situ during heat treatments in reactive gases with temporal resolution, which are important to better understand the underlaying mechanisms and the dynamics of phase formation during those heat treatments in more detail.
    Schlagwort(e): 548 ; in situ EXAFS ; high temperature ; time‐resolved EXAFS ; niobium
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  • 29
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    Pressure‐induced Pb–Pb bonding and phase transition in Pb2SnO4 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-03-27
    Beschreibung: High‐pressure single‐crystal to 20 GPa and powder diffraction measurements to 50 GPa, show that the structure of Pb2SnO4 strongly distorts on compression with an elongation of one axis. A structural phase transition occurs between 10 GPa and 12 GPa, with a change of space group from Pbam to Pnam. The resistivity decreases by more than six orders of magnitude when pressure is increased from ambient conditions to 50 GPa. This insulator‐to‐semiconductor transition is accompanied by a reversible appearance change from transparent to opaque. Density functional theory‐based calculations show that at ambient conditions the channels in the structure host the stereochemically‐active Pb 6s2 lone electron pairs. On compression the lone electron pairs form bonds between Pb2+ ions. Also provided is an assignment of irreducible representations to the experimentally observed Raman bands.
    Beschreibung: The structure of Pb2SnO4 is found to strongly distort on compression and a structural phase transition with a change of space group from Pbam to Pnam occurs at ∼11 GPa. Our complementary DFT‐based calculations show that at ambient conditions, the channels in the structure host the stereochemically active Pb 6s2 lone electron pairs which form bonds between the Pb2+ ions with increasing pressure. image
    Schlagwort(e): 548 ; lead stannate (Pb2SnO4) ; density functional theory ; high‐pressure X‐ray diffraction ; pressure‐induced phase transition ; insulator–semiconductor transition
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  • 30
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    A discussion on `Domain formation and phase transitions in the wurtzite‐based heterovalent ternaries: a Landau theory analysis' (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-05
    Beschreibung: Heterovalent ternary nitrides are considered one of the promising classes of materials for photovoltaics, combining attractive physical properties with low toxicity and element abundance. One of the front‐runner systems under consideration is ZnSnN2. Although it is nominally a ternary compound, no clear crystallographic evidence for cation ordering has been observed so far. An attempt to elucidate this discrepancy [Quayle (2020). Acta Cryst. A76, 410–420] was the trigger for an intensive discussion between the authors, and an agreement was reached to elaborate on some points in order to set things in perspective. Rather than using a conventional comment–answer scheme, this is published in the form of a joint discussion to celebrate constructive criticism and collegiality.
    Beschreibung: A scientific exchange on an earlier paper [Quayle (2020). Acta Cryst. A76, 410–420] has led to the clarification of some of the points. image
    Schlagwort(e): 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
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  • 31
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    X‐SPEC: a 70 eV to 15 keV undulator beamline for X‐ray and electron spectroscopies (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-26
    Beschreibung: X‐SPEC is a high‐flux spectroscopy beamline at the KIT (Karlsruhe Institute of Technology) Synchrotron for electron and X‐ray spectroscopy featuring a wide photon energy range. The beamline is equipped with a permanent magnet undulator with two magnetic structures of different period lengths, a focusing variable‐line‐space plane‐grating monochromator, a double‐crystal monochromator and three Kirkpatrick–Baez mirror pairs. By selectively moving these elements in or out of the beam, X‐SPEC is capable of covering an energy range from 70 eV up to 15 keV. The flux of the beamline is maximized by optimizing the magnetic design of the undulator, minimizing the number of optical elements and optimizing their parameters. The beam can be focused into two experimental stations while maintaining the same spot position throughout the entire energy range. The first experimental station is optimized for measuring solid samples under ultra‐high‐vacuum conditions, while the second experimental station allows in situ and operando studies under ambient conditions. Measurement techniques include X‐ray absorption spectroscopy (XAS), extended X‐ray absorption fine structure (EXAFS), photoelectron spectroscopy (PES) and hard X‐ray PES (HAXPES), as well as X‐ray emission spectroscopy (XES) and resonant inelastic X‐ray scattering (RIXS).
    Beschreibung: X‐SPEC is a high‐flux undulator beamline for electron and X‐ray spectroscopy with an energy range from 70 eV to 15 keV. It offers X‐ray absorption spectroscopy (XAS), extended X‐ray absorption fine structure (EXAFS), photoelectron spectroscopy (PES) and hard X‐ray PES (HAXPES), as well as X‐ray emission spectroscopy (XES) and resonant inelastic X‐ray scattering (RIXS) for in vacuo, in situ and operando sample environments. image
    Schlagwort(e): 548 ; undulator beamline ; soft X‐ray ; tender X‐ray ; hard X‐ray ; in situ ; operando ; HAXPES ; RIXS ; XAS ; XES
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  • 32
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    Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-06-26
    Beschreibung: A method for the ab initio crystal structure determination of organic compounds by a fit to the pair distribution function (PDF), without prior knowledge of lattice parameters and space group, has been developed. The method is called `PDF‐Global‐Fit' and is implemented by extension of the program FIDEL (fit with deviating lattice parameters). The structure solution is based on a global optimization approach starting from random structural models in selected space groups. No prior indexing of the powder data is needed. The new method requires only the molecular geometry and a carefully determined PDF. The generated random structures are compared with the experimental PDF and ranked by a similarity measure based on cross‐correlation functions. The most promising structure candidates are fitted to the experimental PDF data using a restricted simulated annealing structure solution approach within the program TOPAS, followed by a structure refinement against the PDF to identify the correct crystal structure. With the PDF‐Global‐Fit it is possible to determine the local structure of crystalline and disordered organic materials, as well as to determine the local structure of unindexable powder patterns, such as nanocrystalline samples, by a fit to the PDF. The success of the method is demonstrated using barbituric acid as an example. The crystal structure of barbituric acid form IV solved and refined by the PDF‐Global‐Fit is in excellent agreement with the published crystal structure data.
    Schlagwort(e): 548 ; pair distribution function analysis ; structure determination ; total scattering technique ; similarity measures ; PDF‐Global‐Fit
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  • 33
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    Structural basis of chitin utilization by a GH20 β‐N‐acetylglucosaminidase from Vibrio campbellii strain ATCC BAA‐1116 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-07-01
    Beschreibung: Vibrio species play a crucial role in maintaining the carbon and nitrogen balance between the oceans and the land through their ability to employ chitin as a sole source of energy. This study describes the structural basis for the action of the GH20 β‐N‐acetylglucosaminidase (VhGlcNAcase) in chitin metabolism by Vibrio campbellii (formerly V. harveyi) strain ATCC BAA‐1116. Crystal structures of wild‐type VhGlcNAcase in the absence and presence of the sugar ligand, and of the unliganded D437A mutant, were determined. VhGlcNAcase contains three distinct domains: an N‐terminal carbohydrate‐binding domain linked to a small α+β domain and a C‐terminal (β/α)8 catalytic domain. The active site of VhGlcNAcase has a narrow, shallow pocket that is suitable for accommodating a small chitooligosaccharide. VhGlcNAcase is a monomeric enzyme of 74 kDa, but its crystal structures show two molecules of enzyme per asymmetric unit, in which Gln16 at the dimeric interface of the first molecule partially blocks the entrance to the active site of the neighboring molecule. The GlcNAc unit observed in subsite −1 makes exclusive hydrogen bonds to the conserved residues Arg274, Tyr530, Asp532 and Glu584, while Trp487, Trp546, Trp582 and Trp505 form a hydrophobic wall around the −1 GlcNAc. The catalytic mutants D437A/N and E438A/Q exhibited a drastic loss of GlcNAcase activity, confirming the catalytic role of the acidic pair (Asp437–Glu438).
    Beschreibung: Crystal structures of a GH20 β‐N‐acetylglucosaminidase from V. campbellii reveal substrate specificity in chitin utilization.
    Schlagwort(e): 577.14 ; GH20 β‐N‐acetylglucosaminidase ; chitin recycling ; Vibrio spp ; marine bacteria
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  • 34
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    Resolution of a bent‐crystal spectrometer for X‐ray free‐electron laser pulses: diamond versus silicon (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-09-29
    Beschreibung: The resolution function of a spectrometer based on a strongly bent single crystal (bending radius of 10 cm or less) is evaluated. It is shown that the resolution is controlled by two parameters: (i) the ratio of the lattice spacing of the chosen reflection to the crystal thickness and (ii) a single parameter comprising crystal thickness, its bending radius, distance to a detector, and anisotropic elastic constants of the chosen crystal. The results allow the optimization of the parameters of bent‐crystal spectrometers for the hard X‐ray free‐electron laser sources.
    Beschreibung: The resolution function of a bent‐crystal spectrometer for pulses of an X‐ray free‐electron laser is evaluated. Under appropriate conditions, the energy resolution reaches the ratio of the lattice spacing to the crystal thickness. image
    Schlagwort(e): 548 ; X‐ray free‐electron lasers ; X‐ray spectroscopy ; bent crystals ; diamond crystal optics ; femtosecond X‐ray diffraction
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  • 35
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    Separation of the inelastic and elastic scattering in time‐of‐flight mode on the pinhole small‐angle neutron scattering diffractometer KWS‐2 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publikationsdatum: 2021-09-29
    Beschreibung: To study and control the incoherent inelastic background in small‐angle neutron scattering, which makes a significant contribution to the detected scattering from hydrocarbon systems, the KWS‐2 small‐angle neutron scattering diffractometer operated by the Jülich Centre for Neutron Science (JCNS) at Heinz‐Maier Leibnitz Zentrum (MLZ), Garching, Germany, was equipped with a secondary single‐disc chopper that is placed in front of the sample stage. This makes it possible to record in time‐of‐flight mode the scattered neutrons in the high‐Q regime of the instrument (i.e. short incoming wavelengths and detection distances) and to discard the inelastic component from the measured data. Examples of measurements on different materials routinely used as standard samples, sample containers and solvents in the experiments at KWS‐2 are presented. When only the elastic region of the spectrum is used in the data‐reduction procedure, a decrease of up to two times in the incoherent background of the experimentally measured scattering cross section may be obtained. The proof of principle is demonstrated on a solution of bovine serum albumin in D2O.
    Beschreibung: A new chopper has been installed at the sample position in front of the sample stage at the KWS‐2 small‐angle neutron‐scattering diffractometer of the Jülich Centre for Neutron Science. The pulsed beam and the time‐of‐flight data acquisition enable the separation of elastic and inelastic scattering from hydrogenous samples.
    Schlagwort(e): 548 ; TOF‐SANS ; incoherent neutron scattering ; inelastic neutron scattering ; hydrocarbon systems
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  • 36
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    Czochralski growth of mixed cubic sesquioxide crystals in the ternary system Lu2O3–Sc2O3–Y2O3 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publikationsdatum: 2021-09-29
    Beschreibung: Cubic rare‐earth sesquioxide crystals are strongly demanded host materials for high power lasers, but due to their high melting points investigations on their thermodynamics and the growth of large‐size crystals of high optical quality remain a challenge. Detailed thermal investigations of the ternary system Lu2O3–Sc2O3–Y2O3 revealing a large range of compositions with melting temperatures below 2200°C and a minimum of 2053°C for the composition (Sc0.45Y0.55)2O3 are presented. These reduced temperatures enable for the first time the growth of high optical quality mixed sesquioxide crystals with disordered structure by the conventional Czochralski method from iridium crucibles. An (Er0.07Sc0.50Y0.43)2O3 crystal is successfully grown and characterized with respect to its crystallographic properties as well as its composition, thermal conductivity and optical absorption in the 1 µm range.
    Beschreibung: The phase diagram of the ternary system Lu2O3–Sc2O3–Y2O3 is investigated and compositions with melting points below 2200°C are found. This allows for the first successful growth of the mixed cubic sesquioxide crystal (Er0.07Sc0.50Y0.43)2O3 by the Czochralski method from an iridium crucible. image
    Schlagwort(e): 548 ; crystal growth ; optical materials ; phase diagrams ; melting points ; rare earth sesquioxides
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  • 37
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    Dynamic Coupling of Near-Field and Far-Field Models (2020)
    Springer
    In:  In: Deep Oil Spills: Facts, Fate, and Effects. , ed. by Murawski, S. A., Ainsworth, C. H., Gilbert, S., Hollander, D. J., Paris, C. B., Schlüter, M. and Wetzel, D. L. Springer, Cham, Switzerland, pp. 139-154. ISBN 978-3-030-11604-0
    Details
    Publikationsdatum: 2021-01-18
    Beschreibung: Deepwater spills pose a unique challenge for reliable predictions of oil transport and fate, since live oil spewing under very high hydrostatic pressure has characteristics remarkably distinct from oil spilling in shallow water. It is thus important to describe in detail the complex thermodynamic processes occurring in the near-field, meters above the wellhead, and the hydrodynamic processes in the far-field, up to kilometers away. However, these processes are typically modeled separately since they occur at different scales. Here we directly couple two oil prediction applications developed during the Deepwater Horizon blowout operating at different scales: the near-field Texas A&M Oilspill Calculator (TAMOC) and the far-field oil application of the Connectivity Modeling System (oil-CMS). To achieve this coupling, new oil-CMS modules were developed to read TAMOC output, which consists of the description of distinct oil droplet “types,” each of specific size and pseudo-component mixture that enters at a given mass flow rate, time, and position into the far field. These variables are transformed for use in the individual-based framework of CMS, where each droplet type fits into a droplet size distribution (DSD). Here we used 19 pseudo-components representing a large range of hydrocarbon compounds and their respective thermodynamic properties. Simulation results show that the dispersion pathway of the different droplet types varies significantly. Indeed, some droplet types remain suspended in the subsea over months, while others accumulate in the surface layers. In addition, the decay rate of oil pseudo-components significantly alters the dispersion, denoting the importance of more biodegradation and dissolution studies of chemically and naturally dispersed live oil at high pressure. This new modeling tool shows the potential for improved accuracy in predictions of oil partition in the water column and of advancing impact assessment and response during a deepwater spill.
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  • 38
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    Physical and Chemical Properties of Oil and Gas Under Reservoir and Deep-Sea Conditions (2020)
    Springer
    In:  In: Deep Oil Spills: Facts, Fate, and Effects. , ed. by Murawski, S. A., Ainsworth, C. H., Gilbert, S., Hollander, D. J., Paris, C. B., Schlüter, M. and Wetzel, D. L. Springer, Cham, Switzerland, pp. 25-42. ISBN 978-3-030-11604-0
    Details
    Publikationsdatum: 2021-01-18
    Beschreibung: Petroleum is one of the most complex naturally occurring organic mixtures. The physical and chemical properties of petroleum in a reservoir depend on its molecular composition and the reservoir conditions (temperature, pressure). The composition of petroleum varies greatly, ranging from the simplest gas (methane), condensates, conventional crude oil to heavy oil and oil sands bitumen with complex molecules having molecular weights in excess of 1000 daltons (Da). The distribution of petroleum constituents in a reservoir largely depends on source facies (original organic material buried), age (evolution of organisms), depositional environment (dysoxic versus anoxic), maturity of the source rock (kerogen) at time of expulsion, primary/secondary migration, and in-reservoir alteration such as biodegradation, gas washing, water washing, segregation, and/or mixing from different oil charges. These geochemical aspects define the physical characteristics of a petroleum in the reservoir, including its density and viscosity. When the petroleum is released from the reservoir through an oil exploration accident like in the case of the Deepwater Horizon event, several processes are affecting the physical and chemical properties of the petroleum from the well head into the deep sea. A better understanding of these properties is crucial for the development of near-field oil spill models, oil droplet and gas bubble calculations, and partitioning behavior of oil components in the water. Section 3.1 introduces general aspects of the origin of petroleum, the impact of geochemical processes on the composition of a petroleum, and some molecular compositional and physicochemical background information of the Macondo well oil. Section 3.2 gives an overview over experimental determination of all relevant physicochemical properties of petroleum, especially of petroleum under reservoir conditions. Based on the phase equilibrium modeling using equations of state (EOS), a number of these properties can be predicted which is presented in Sect. 3.3 along with a comparison to experimental data obtained with methods described in Sect. 3.2.
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  • 39
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    Contrasting juxtaposition of two paradigms for diazotrophy in an Earth System Model of intermediate complexity (2020)
    Copernicus Publications (EGU)
    In:  Biogeosciences Discussions .
    Details
    Publikationsdatum: 2021-03-05
    Beschreibung: Nitrogen fixers, or diazotrophs, play a key role in the carbon and nitrogen cycle of the world oceans, but the controlling mechanisms are not comprehensively understood yet. The present study compares two paradigms on the ecological niche of diazotrophs in an Earth System Model (ESM). In our standard model configuration, which is representative for most of the state-of-the-art pelagic ecosystem models, diazotrophs take advantage of zooplankton featuring a lower food preference for diazotrophs than for ordinary phytoplankton. We compare this paradigm with the idea that diazotrophs are more competitive under oligotrophic conditions, characterized by low (dissolved, particulate, organic and inorganic) phosphorous availability. Both paradigms are supported by observational evidence and lead to a similar good agreement to the most recent and advanced observation-based nitrogen fixation estimate in our ESM framework. Further, we illustrate that the similarity between the two paradigms breaks in a RCP 8.5 anthropogenic emission scenario. We conclude that a more advanced understanding of the ecological niche of diazotrophs is mandatory for assessing the cycling of essential nutrients, especially under changing environmental conditions. Our results call for more in-situ measurements of cyanobacteria biomass if major controls of nitrogen fixation in the oceans are to be dissected.
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  • 40
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    Landslide susceptibility zoning in a catchment of Zagros Mountains using fuzzy logic and GIS (2020)
    Springer
    In:  Environmental Earth Sciences, 79 (Article number: 204).
    Details
    Publikationsdatum: 2021-01-08
    Beschreibung: Landslide is one of the dangerous types of natural hazards. This phenomenon causes damages in many countries every year. A detailed landslide hazard assessment is necessary to reduce these damages. This research aims to map the landslide susceptibility zoning (LSZ) using the fuzzy logic method and GIS in the Sorkhab basin as a part of the Zagros fold and thrust belt (FTB), northwestern Iran. All slide types were recorded in fieldwork as landslide inventory. Based on the results, four types, i.e., debris slide, earth slide, and rock fall and complex of landslides, was identified in the region. Then, the effect of each landslide contributing factor including topographical elevation heights, slope classes, aspect classes, geological units, proximity to faults, land covers, rainfall classes, and proximity to streams was constructed in GIS and subsequently normalized using fuzzy membership functions. Finally, by combining all standardized layers using the fuzzy gamma operator, a final map of LSZ was produced. The results showed that a 0.9 fuzzy gamma operator has a high accuracy for the LSZ map in the study area. Besides, the accuracy of the LSZ map revealed a strong relationship (R2) between susceptibility classes, and landslide inventory was calculated using a scatter plot equal to 0.79. Hence, the method represented an appropriate accuracy in predicting the landslide susceptibility in the study area.
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  • 41
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    ISMIP6 Antarctica: a multi-model ensemble of the Antarctic ice sheet evolution over the 21st century (2020)
    Copernicus Publications (EGU)
    In:  The Cryosphere, 14 (9). pp. 3033-3070.
    Details
    Publikationsdatum: 2021-01-08
    Beschreibung: Ice flow models of the Antarctic ice sheet are commonly used to simulate its future evolution in response to different climate scenarios and assess the mass loss that would contribute to future sea level rise. However, there is currently no consensus on estimates of the future mass balance of the ice sheet, primarily because of differences in the representation of physical processes, forcings employed and initial states of ice sheet models. This study presents results from ice flow model simulations from 13 international groups focusing on the evolution of the Antarctic ice sheet during the period 2015–2100 as part of the Ice Sheet Model Intercomparison for CMIP6 (ISMIP6). They are forced with outputs from a subset of models from the Coupled Model Intercomparison Project Phase 5 (CMIP5), representative of the spread in climate model results. Simulations of the Antarctic ice sheet contribution to sea level rise in response to increased warming during this period varies between −7.8 and 30.0 cm of sea level equivalent (SLE) under Representative Concentration Pathway (RCP) 8.5 scenario forcing. These numbers are relative to a control experiment with constant climate conditions and should therefore be added to the mass loss contribution under climate conditions similar to present-day conditions over the same period. The simulated evolution of the West Antarctic ice sheet varies widely among models, with an overall mass loss, up to 18.0 cm SLE, in response to changes in oceanic conditions. East Antarctica mass change varies between −6.1 and 8.3 cm SLE in the simulations, with a significant increase in surface mass balance outweighing the increased ice discharge under most RCP 8.5 scenario forcings. The inclusion of ice shelf collapse, here assumed to be caused by large amounts of liquid water ponding at the surface of ice shelves, yields an additional simulated mass loss of 28 mm compared to simulations without ice shelf collapse. The largest sources of uncertainty come from the climate forcing, the ocean-induced melt rates, the calibration of these melt rates based on oceanic conditions taken outside of ice shelf cavities and the ice sheet dynamic response to these oceanic changes. Results under RCP 2.6 scenario based on two CMIP5 climate models show an additional mass loss of 0 and 3 cm of SLE on average compared to simulations done under present-day conditions for the two CMIP5 forcings used and display limited mass gain in East Antarctica.
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  • 42
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    Volcanic-Island Lateral Collapses and Their Submarine Deposits (2021)
    Springer
    In:  In: Volcanic Debris Avalanches. , ed. by Roverato, M., Dufresne, A. and Procter, J. Springer, Cham, pp. 255-279, 25 pp. ISBN 978-3-030-57411-6
    Details
    Publikationsdatum: 2021-01-19
    Beschreibung: Landslide deposits offshore many volcanic islands provide evidence of catastrophic lateral collapses. These deposits span a larger volume range than their continental equivalents, and can generate devastating tsunamis. All historical volcanic-island lateral collapses have occurred in arc settings, and have been characterised by rapid failure and efficient tsunami generation. The varied morphology of their deposits is influenced both by lithological properties and the nature of the substrate. Many deposits show evidence of extensive seafloor erosion and transformation into debris flows, and the propagation of frontally-confined sediment deformation beyond and beneath the primary deposit. Mobilised volumes can far exceed that of the initial failure, and accurate deposit interpretation requires internal geophysical imaging and sampling. Around intraplate ocean-island volcanoes, multi-unit turbidites suggest that lateral collapses may occur in discrete stages; although this would reduce their overall tsunamigenic potential, the volumes of individual stages of collapse remain very large. Numerical models of both landslide and tsunami processes in ocean-island settings are difficult to test, and the smaller collapses that typify island arcs are an important focus of research due to their higher global frequency, availability of direct failure and tsunami observations, and a need to better understand the signals of incipient collapse to develop approaches for tsunami hazard mitigation.
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  • 43
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    Learning Visual Free Space Detection for Deep-Diving Robots (2021)
    Springer
    In:  In: Pattern Recognition. ICPR International Workshops and Challenges. , ed. by Del Bimbo, A., Cucchiara, R., Sclaroff, S., Farinella, G. M., Mei, T., Bertini, M., Escalante, H. J. and Vezzani, R. Springer, Cham, pp. 398-413.
    Details
    Publikationsdatum: 2021-08-02
    Beschreibung: Since the sunlight only penetrates a few hundred meters into the ocean, deep-diving robots have to bring their own light sources for imaging the deep sea, e.g., to inspect hydrothermal vent fields. Such co-moving light sources mounted not very far from a camera introduce uneven illumination and dynamic patterns on seafloor structures but also illuminate particles in the water column and create scattered light in the illuminated volume in front of the camera. In this scenario, a key challenge for forward-looking robots inspecting vertical structures in complex terrain is to identify free space (water) for navigation. At the same time, visual SLAM and 3D reconstruction algorithms should only map rigid structures, but not get distracted by apparent patterns in the water, which often resulted in very noisy maps or 3D models with many artefacts. Both challenges, free space detection, and clean mapping could benefit from pre-segmenting the images before maneuvering or 3D reconstruction. We derive a training scheme that exploits depth maps of a reconstructed 3D model of a black smoker field in 1400 m water depth, resulting in a carefully selected, ground-truthed data set of 1000 images. Using this set, we compare the advantages and drawbacks of a classical Markov Random Field-based segmentation solution (graph cut) and a deep learning-based scheme (U-Net) to finding free space in forward-looking cameras in the deep ocean.
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  • 44
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    Deep Sea Robotic Imaging Simulator (2021)
    Springer
    In:  In: Pattern Recognition. ICPR International Workshops and Challenges. , ed. by Del Bimbo, A., Cucchiara, R., Sclaroff, S., Farinella, G. M., Mei, T., Bertini, M., Escalante, H. J. and Vezzani, R. Springer, Cham, pp. 375-389.
    Details
    Publikationsdatum: 2021-08-03
    Beschreibung: Nowadays underwater vision systems are being widely applied in ocean research. However, the largest portion of the ocean - the deep sea - still remains mostly unexplored. Only relatively few image sets have been taken from the deep sea due to the physical limitations caused by technical challenges and enormous costs. Deep sea images are very different from the images taken in shallow waters and this area did not get much attention from the community. The shortage of deep sea images and the corresponding ground truth data for evaluation and training is becoming a bottleneck for the development of underwater computer vision methods. Thus, this paper presents a physical model-based image simulation solution, which uses an in-air texture and depth information as inputs, to generate underwater image sequences taken by robots in deep ocean scenarios. Different from shallow water conditions, artificial illumination plays a vital role in deep sea image formation as it strongly affects the scene appearance. Our radiometric image formation model considers both attenuation and scattering effects with co-moving spotlights in the dark. By detailed analysis and evaluation of the underwater image formation model, we propose a 3D lookup table structure in combination with a novel rendering strategy to improve simulation performance. This enables us to integrate an interactive deep sea robotic vision simulation in the Unmanned Underwater Vehicles simulator. To inspire further deep sea vision research by the community, we release the source code of our deep sea image converter to the public (https://www.geomar.de/en/omv-research/robotic-imaging-simulator).
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  • 45
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    Optimization of Multi-LED Setups for Underwater Robotic Vision Systems (2021)
    Springer
    In:  In: Pattern Recognition. ICPR International Workshops and Challenges. , ed. by Del Bimbo, A., Cucchiara, R., Sclaroff, S., Farinella, G. M., Mei, T., Bertini, M., Escalante, H. J. and Vezzani, R. Springer, Cham, pp. 390-397, 8 pp.
    Details
    Publikationsdatum: 2021-03-08
    Beschreibung: In deep water conditions, vision systems mounted on underwater robotic platforms require artificial light sources to illuminate the scene. The particular lighting configurations significantly influence the quality of the captured underwater images and can make their analysis much harder or easier. Nowadays, classical monolithic Xenon flashes are gradually being replaced by more flexible setups of multiple powerful LEDs. However, this raises the question of how to arrange these light sources, given different types of seawater and-depending-on different flying altitudes of the capture platforms. Hence, this paper presents a rendering based coarse-to-fine approach to optimize recent multi-light setups for underwater vehicles. It uses physical underwater light transport models and target ocean and mission parameters to simulate the underwater images as would be observed by a camera system with particular lighting setups. This paper proposes to systematically vary certain design parameters such as each LED’s orientation and analyses the rendered image properties (such as illuminated image area and light uniformity) to find optimal light configurations. We report first results on a real, ongoing AUV light design process for deep sea mission conditions.
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  • 46
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    International Union of Geodesy and Geophysics (IUGG) in: The Geodesist’s Handbook 2020 (2020)
    Springer
    In:  Journal of Geodesy, 94 (11). pp. 81-196.
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    Publikationsdatum: 2021-02-23
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  • 47
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    The impact of land-fast ice on the distribution of terrestrial dissolved organic matter in the Siberian Arctic shelf seas (2021)
    Copernicus Publications (EGU)
    In:  (Submitted) Biogeosciences (BG) .
    Details
    Publikationsdatum: 2021-07-09
    Beschreibung: Remobilization of soil carbon as a result of permafrost degradation in the drainage basin of the major Siberian rivers combined with higher precipitation in a warming climate potentially increase the flux of terrestrial derived dissolved organic matter (tDOM) into the Arctic Ocean. The Laptev (LS) and East Siberian Seas (ESS) receive enormous amounts of tDOM-rich river water, which undergoes at least one freeze-melt cycle in the Siberian Arctic shelf seas. To better understand how freezing and melting affect the tDOM dynamics in the LS and ESS, we sampled sea ice, river and seawater for their dissolved organic carbon (DOC) concentration and the colored fraction of dissolved organic matter. The sampling took place in different seasons over a period of 9 years (2010–2019). Our results suggest that the main factor regulating the tDOM distribution in the LS and ESS is the mixing of marine waters with freshwater sources carrying different tDOM concentrations. Of particular importance in this context are the 211 km3 of meltwater from land-fast ice from the LS, containing ~ 0.3 Tg DOC, which in spring mixes with 245 km3 of river water from the peak spring discharge of the Lena River, carrying ~ 2.4 Tg DOC into the LS. During the ice-free season, tDOM transport on the shelves takes place in the surface mixed layer, with the direction of transport depending on the prevailing wind direction. In winter, about 1.2 Tg of brine-related DOC, which was expelled from the growing land-fast ice in the LS, is transported in the near-surface water layer into the Transpolar Drift Stream that flows from the Siberian Shelf toward Greenland. The actual water depth in which the tDOM-rich brines are transported, depends mainly on the density stratification of the LS and ESS in the preceding summer and the amount of ice produced in winter. We suspect that climate change in the Arctic will fundamentally alter the dynamics of tDOM transport in the Arctic marginal seas, which will also have consequences for the Arctic carbon cycle.
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  • 48
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    The PMIP4-CMIP6 Last Glacial Maximum experiments: preliminary results and comparison with the PMIP3-CMIP5 simulations (2020)
    Copernicus Publications (EGU)
    In:  (Submitted) Climate of the Past .
    Details
    Publikationsdatum: 2020-04-09
    Beschreibung: The Last Glacial Maximum (LGM, ~ 21,000 years ago) has been a major focus for evaluating how well state-of-the-art climate models simulate climate changes as large as those expected in the future using paleoclimate reconstructions. A new generation of climate models have been used to generate LGM simulations as part of the Palaeoclimate Modelling Intercomparison Project (PMIP) contribution to the Coupled Model Intercomparison Project (CMIP). Here we provide a preliminary analysis and evaluation of the results of these LGM experiments (PMIP4-CMIP6) and compare them with the previous generation of simulations (PMIP3-CMIP5). We show that the PMIP4-CMIP6 are globally less cold and less dry than the PMIP3-CMIP5 simulations, most probably because of the use of a more realistic specification of the northern hemisphere ice sheets in the latest simulations although changes in model configuration may also contribute to this. There are important differences in both atmospheric and ocean circulation between the two sets of experiments, with the northern and southern jet streams being more poleward and the changes in the Atlantic Meridional Overturning Circulation being less pronounced in the PMIP4-CMIP6 simulations than in the PMIP3-CMIP5 simulations. Changes in simulated precipitation patterns are influenced by both temperature and circulation changes. Differences in simulated climate between individual models remain large so, although there are differences in the average behaviour across the two ensembles, the new simulation results are not fundamentally different from the PMIP3-CMIP5 results. Evaluation of large-scale climate features, such as land-sea contrast and polar amplification, confirms that the models capture these well and within the uncertainty of the palaeoclimate reconstructions. Nevertheless, regional climate changes are less well simulated: the models underestimate extratropical cooling, particularly in winter, and precipitation changes. The spatial patterns of increased precipitation associated with changes in the jet streams are also poorly captured. However, changes in the tropics are more realistic, particularly the changes in tropical temperatures over the oceans. Although these results are preliminary in nature, because of the limited number of LGM simulations currently available, they nevertheless point to the utility of using paleoclimate simulations to understand the mechanisms of climate change and evaluate model performance.
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  • 49
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    The pandemic push: can COVID-19 reinvent conferences to models rooted in sustainability, equitability and inclusion? (2020)
    Springer
    In:  Socio-Ecological Practice Research, 2 (3). pp. 253-256.
    Details
    Publikationsdatum: 2021-01-08
    Beschreibung: The COVID-19 pandemic necessitates a change in conference formats for 2020. This shift offers a unique opportunity to address long-standing inequities in access and issues of sustainability associated with traditional conference formats, through testing online platforms. However, moving online is not a panacea for all of these concerns, particularly those arising from uneven distribution of access to the Internet and other technology. With conferences and events being forced to move online, this is a critical juncture to examine how online formats can be used to best effect and to reduce the inequities of in-person meetings. In this article, we highlight that a thoughtful and equitable move to online formats could vastly strengthen the global socio-ecological research community and foster cohesive and effective collaborations, with ecology and society being the ultimate beneficiaries.
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  • 50
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    Weather extremes over Europe under 1.5 °C and 2.0 °C global warming from HAPPI regional climate ensemble simulations (2020)
    Copernicus Publications (EGU)
    In:  (Submitted) Earth System Dynamics Discussions .
    Details
    Publikationsdatum: 2020-10-14
    Beschreibung: This paper presents a novel data set of regional climate model simulations over Europe that significantly improves our ability to detect changes in weather extremes under low and moderate levels of global warming. The data set provides a unique and physically consistent data set, as it is derived from a large ensemble of regional climate model simulations. These simulations were driven by two global climate models from the international HAPPI consortium. The set consists of 100 × 10-year simulations and 25 × 10-year simulations, respectively. These large ensembles allow for regional climate change and weather extremes to be investigated with an improved signal-to-noise ratio compared to previous climate simulations. The changes in four climate indices for temperature targets of 1.5 °C and 2.0 °C global warming are quantified: number of days per year with daily mean near-surface apparent temperature of 〉 28 °C (ATG28); the yearly maximum 5-day sum of precipitation (RX5day); the daily precipitation intensity of the 50-yr return period (RI50yr); and the annual Consecutive Dry Days (CDD). This work shows that even for a small signal in projected global mean temperature, changes of extreme temperature and precipitation indices can be robustly estimated. For temperature related indices changes in percentiles can also be estimated with high confidence. Such data can form the basis for tailor-made climate information that can aid adaptive measures at a policy-relevant scales, indicating potential impacts at low levels of global warming at steps of 0.5 °C.
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  • 51
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    Climate Change Impacts on Groundwater Resources in the Coastal Karstic Adriatic Area: A Case Study from the Dinaric Karst (2020)
    Springer
    In:  Natural Resources Research, 29 (3). pp. 1975-1988.
    Details
    Publikationsdatum: 2021-01-08
    Beschreibung: The Bokanjac–Poličnik system, as a complex set of mutually interrelated Dinaric karst catchments and sub-catchments, is a highly vulnerable and limited groundwater source for the wider Zadar area in northern Dalmatia, Croatia. Based on hydrogeological, hydrochemical, and hydrological research, including the prediction of groundwater discharge by the end of the twenty-first century, a complex study was performed with the following main aims: (1) groundwater protection in the present state, (2) assessment of future groundwater protection, and (3) prediction of drinking water availability and quality under the predicted climate change conditions. Long-term prediction of changes in groundwater quantity, as well as investigations of trends in groundwater quality, will allow us to protect this essential natural resource with respect to possible negative trends. The results showed that a significant decrease in the quantity of available groundwater is possible and that extraction will have to be well planned because any decrease in the groundwater pressure in this area will cause a further decrease in quality, especially regarding the possibility of seawater intrusions into the aquifer. The results of this study were incorporated in sanitary protection zones.
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  • 52
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    GrSMBMIP: Intercomparison of the modelled 1980–2012 surface mass balance over the Greenland Ice sheet (2020)
    Copernicus Publications (EGU)
    In:  The Cryosphere Discussions, 14 . pp. 3935-3953.
    Details
    Publikationsdatum: 2021-01-08
    Beschreibung: The Greenland Ice Sheet (GrIS) mass loss has been accelerating at a rate of about 20 ± 10 Gt/yr2 since the end of the 1990's, with around 60 % of this mass loss directly attributed to enhanced surface meltwater runoff. However, in the climate and glaciology communities, different approaches exist on how to model the different surface mass balance (SMB) components using: (1) complex physically-based climate models which are computationally expensive; (2) intermediate complexity energy balance models; (3) simple and fast positive degree day models which base their inferences on statistical principles and are computationally highly efficient. Additionally, many of these models compute the SMB components based on different spatial and temporal resolutions, with different forcing fields as well as different ice sheet topographies and extents, making inter-comparison difficult. In the GrIS SMB model intercomparison project (GrSMBMIP) we address these issues by forcing each model with the same data (i.e., the ERA-Interim reanalysis) except for two global models for which this forcing is limited to the oceanic conditions, and at the same time by interpolating all modelled results onto a common ice sheet mask at 1 km horizontal resolution for the common period 1980–2012. The SMB outputs from 13 models are then compared over the GrIS to (1) SMB estimates using a combination of gravimetric remote sensing data from GRACE and measured ice discharge, (2) ice cores, snow pits, in-situ SMB observations, and (3) remotely sensed bare ice extent from MODerate-resolution Imaging Spectroradiometer (MODIS). Our results reveal that the mean GrIS SMB of all 13 models has been positive between 1980 and 2012 with an average of 340 ± Gt/yr, but has decreased at an average rate of −7.3 Gt/yr2 (with a significance of 96 %), mainly driven by an increase of 8.0 Gt/yr2 (with a significance of 98 %) in meltwater runoff. Spatially, the largest spread among models can be found around the margins of the ice sheet, highlighting the need for accurate representation of the GrIS ablation zone extent and processes driving the surface melt. In addition, a higher density of in-situ SMB observations is required, especially in the south-east accumulation zone, where the model spread can reach 2 mWE/yr due to large discrepancies in modelled snowfall accumulation. Overall, polar regional climate models (RCMs) perform the best compared to observations, in particular for simulating precipitation patterns. However, other simpler and faster models have biases of same order than RCMs with observations and remain then useful tools for long-term simulations. Finally, it is interesting to note that the ensemble mean of the 13 models produces the best estimate of the present day SMB relative to observations, suggesting that biases are not systematic among models.
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  • 53
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    Variability of surface climate in simulations of past and future (2020)
    Copernicus Publications (EGU)
    In:  Earth System Dynamics, 11 (2). pp. 447-468.
    Details
    Publikationsdatum: 2021-01-08
    Beschreibung: It is virtually certain that the mean surface temperature of the Earth will continue to increase under realistic emission scenarios, yet comparatively little is known about future changes in climate variability. This study explores changes in climate variability over the large range of climates simulated by the Coupled Model Intercomparison Project Phase 5 and 6 (CMIP5/6) and the Paleoclimate Modeling Intercomparison Project Phase 3 (PMIP3), including time slices of the Last Glacial Maximum, the mid-Holocene, and idealized experiments (1 % CO2 and abrupt4×CO2). These states encompass climates within a range of 12 ∘C in global mean temperature change. We examine climate variability from the perspectives of local interannual change, coherent climate modes, and through compositing extremes. The change in the interannual variability of precipitation is strongly dependent upon the local change in the total amount of precipitation. At the global scale, temperature variability is inversely related to mean temperature change on intra-seasonal to multidecadal timescales. This decrease is stronger over the oceans, while there is increased temperature variability over subtropical land areas (40∘ S–40∘ N) in warmer simulations. We systematically investigate changes in the standard deviation of modes of climate variability, including the North Atlantic Oscillation, the El Niño–Southern Oscillation, and the Southern Annular Mode, with global mean temperature change. While several climate modes do show consistent relationships (most notably the Atlantic Zonal Mode), no generalizable pattern emerges. By compositing extreme precipitation years across the ensemble, we demonstrate that the same large-scale modes influencing rainfall variability in Mediterranean climates persist throughout paleoclimate and future simulations. The robust nature of the response of climate variability, between cold and warm climates as well as across multiple timescales, suggests that observations and proxy reconstructions could provide a meaningful constraint on climate variability in future projections.
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  • 54
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    Impact of North Atlantic SST and Jet Stream anomalies on European Heat Waves (2020)
    Copernicus Publications (EGU)
    In:  Weather amd Climate Dynamics Discussion .
    Details
    Publikationsdatum: 2020-12-09
    Beschreibung: European heat waves have increased during the two recent decades. Particularly 2015 and 2018 were characterized by a widespread area of cold North Atlantic sea surface temperatures (SSTs) in early summer as well as positive surface temperature anomalies across large parts of the European continent during later summer. The European heat wave of 2018 is further suggested to be induced by a quasi-stationary and high-amplified Rossby wave pattern associated with the so-called quasi-resonant amplification (QRA) mechanism. In this study, we evaluate the North Atlantic SST anomalies and the QRA theory as potential drivers for European heat waves for the first time in combination by using the ERA-5 reanalysis product. A composite and correlation study reveals that cold North Atlantic SST anomalies in early summer favour a more undulating jet stream and a preferred trough-ridge pattern in the North Atlantic–European sector. Further we found that cold North Atlantic SSTs promote a stronger double jet occurrence in this sector. Thus, favorite conditions for a QRA signature are evident together with a necessary preconditioning of a double jet. However, our wave analysis covering two-dimensional probability density distributions of phase speed and amplitude does not confirm a relationship between cold North Atlantic SSTs and the QRA theory, compositing cold SSTs, high double jet indices (DJIs) or both together. Instead, we can show that cold North Atlantic SST events enhance the dominance of transient waves. In the presence of a trough during cold North Atlantic events, we obtain a slow-down of the transient waves, but not necessarily an amplification or stationarity. The deceleration of the transient waves result in a longer duration of a trough over the North Atlantic accompanied by a ridge downstream over Europe, triggering European heat episodes. Although a given DJI preconditioning may also be subject to the onset of certain QRA events, our study found no general relation between cold North Atlantic SST events and the QRA diagnostics. Our study highlights the relevance of cold North Atlantic SSTs for the onset of high European temperatures by affecting travelling jet stream undulations (but without involving QRA in general). Further attention should be drawn not only to the influence of North Atlantic SST year-to-year variability, but also to the effect of the North Atlantic warming hole as a negative SST anomaly in the long term, which is projected to evolve through climate change.
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  • 55
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    Habitat utilization and feeding ecology of small round goby in a shallow brackish lagoon (2020)
    Springer
    In:  Marine Biodiversity, 50 (5). Art.Nr. 88.
    Details
    Publikationsdatum: 2021-01-08
    Beschreibung: We examined small-scale distribution and feeding ecology of a non-native fish species, round goby (Neogobius melanostomus (Pallas, 1814)), in different habitats of a coastal lagoon situated in the south-western Baltic Sea. First observations of round goby in this lagoon were reported in 2011, 3 years before the current study was conducted, and information on this species’ basic ecology in different habitats is limited. We found that mainly juvenile round gobies are non-randomly distributed between habitats and that abundances potentially correlate positively with vegetation density and thus structural complexity of the environment. Abundances were highest in shallower, more densely vegetated habitats indicating that these areas might act as a refuge for small round gobies by possibly offering decreased predation risk and better feeding resources. Round goby diet composition was distinct for several length classes suggesting an ontogenetic diet shift concerning crustacean prey taxa between small (≤ 50 mm total length, feeding mainly on zooplankton) and medium individuals (51–100 mm, feeding mainly on benthic crustaceans) and another diet shift of increasing molluscivory with increasing body size across all length classes. Differences in round goby diet between habitats within the smallest length class might potentially be related to prey availability in the environment, which would point to an opportunistic feeding strategy. Here, we offer new insights into the basic ecology of round goby in littoral habitats, providing a better understanding of the ecological role of this invasive species in its non-native range, which might help to assess potential consequences for native fauna and ecosystems.
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  • 56
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    Projecting Antarctica's contribution to future sea level rise from basal ice shelf melt using linear response functions of 16 ice sheet models (LARMIP-2) (2020)
    Copernicus Publications (EGU)
    In:  Earth System Dynamics, 11 (1). pp. 35-76.
    Details
    Publikationsdatum: 2021-01-08
    Beschreibung: The sea level contribution of the Antarctic ice sheet constitutes a large uncertainty in future sea level projections. Here we apply a linear response theory approach to 16 state-of-the-art ice sheet models to estimate the Antarctic ice sheet contribution from basal ice shelf melting within the 21st century. The purpose of this computation is to estimate the uncertainty of Antarctica's future contribution to global sea level rise that arises from large uncertainty in the oceanic forcing and the associated ice shelf melting. Ice shelf melting is considered to be a major if not the largest perturbation of the ice sheet's flow into the ocean. However, by computing only the sea level contribution in response to ice shelf melting, our study is neglecting a number of processes such as surface-mass-balance-related contributions. In assuming linear response theory, we are able to capture complex temporal responses of the ice sheets, but we neglect any self-dampening or self-amplifying processes. This is particularly relevant in situations in which an instability is dominating the ice loss. The results obtained here are thus relevant, in particular wherever the ice loss is dominated by the forcing as opposed to an internal instability, for example in strong ocean warming scenarios. In order to allow for comparison the methodology was chosen to be exactly the same as in an earlier study (Levermann et al., 2014) but with 16 instead of 5 ice sheet models. We include uncertainty in the atmospheric warming response to carbon emissions (full range of CMIP5 climate model sensitivities), uncertainty in the oceanic transport to the Southern Ocean (obtained from the time-delayed and scaled oceanic subsurface warming in CMIP5 models in relation to the global mean surface warming), and the observed range of responses of basal ice shelf melting to oceanic warming outside the ice shelf cavity. This uncertainty in basal ice shelf melting is then convoluted with the linear response functions of each of the 16 ice sheet models to obtain the ice flow response to the individual global warming path. The model median for the observational period from 1992 to 2017 of the ice loss due to basal ice shelf melting is 10.2 mm, with a likely range between 5.2 and 21.3 mm. For the same period the Antarctic ice sheet lost mass equivalent to 7.4 mm of global sea level rise, with a standard deviation of 3.7 mm (Shepherd et al., 2018) including all processes, especially surface-mass-balance changes. For the unabated warming path, Representative Concentration Pathway 8.5 (RCP8.5), we obtain a median contribution of the Antarctic ice sheet to global mean sea level rise from basal ice shelf melting within the 21st century of 17 cm, with a likely range (66th percentile around the mean) between 9 and 36 cm and a very likely range (90th percentile around the mean) between 6 and 58 cm. For the RCP2.6 warming path, which will keep the global mean temperature below 2 ∘C of global warming and is thus consistent with the Paris Climate Agreement, the procedure yields a median of 13 cm of global mean sea level contribution. The likely range for the RCP2.6 scenario is between 7 and 24 cm, and the very likely range is between 4 and 37 cm. The structural uncertainties in the method do not allow for an interpretation of any higher uncertainty percentiles. We provide projections for the five Antarctic regions and for each model and each scenario separately. The rate of sea level contribution is highest under the RCP8.5 scenario. The maximum within the 21st century of the median value is 4 cm per decade, with a likely range between 2 and 9 cm per decade and a very likely range between 1 and 14 cm per decade.
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  • 57
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    Rain event detection in commercial microwave link attenuation data using convolutional neural networks (2020)
    Copernicus Publications (EGU)
    In:  Atmospheric Measurement Techniques, 13 (7). pp. 3835-3853.
    Details
    Publikationsdatum: 2021-01-08
    Beschreibung: Quantitative precipitation estimation with commercial microwave links (CMLs) is a technique developed to supplement weather radar and rain gauge observations. It is exploiting the relation between the attenuation of CML signal levels and the integrated rain rate along a CML path. The opportunistic nature of this method requires a sophisticated data processing using robust methods. In this study we focus on the processing step of rain event detection in the signal level time series of the CMLs, which we treat as a binary classification problem. This processing step is particularly challenging, because even when there is no rain, the signal level can show large fluctuations similar to that during rainy periods. False classifications can have a high impact on falsely estimated rainfall amounts. We analyze the performance of a convolutional neural network (CNN), which is trained to detect rainfall-specific attenuation patterns in CML signal levels, using data from 3904 CMLs in Germany. The CNN consists of a feature extraction and a classification part with, in total, 20 layers of neurons and 1.4×105 trainable parameters. With a structure inspired by the visual cortex of mammals, CNNs use local connections of neurons to recognize patterns independent of their location in the time series. We test the CNN's ability to recognize attenuation patterns from CMLs and time periods outside the training data. Our CNN is trained on 4 months of data from 800 randomly selected CMLs and validated on 2 different months of data, once for all CMLs and once for the 3104 CMLs not included in the training. No CMLs are excluded from the analysis. As a reference data set, we use the gauge-adjusted radar product RADOLAN-RW provided by the German meteorological service (DWD). The model predictions and the reference data are compared on an hourly basis. Model performance is compared to a state-of-the-art reference method, which uses the rolling standard deviation of the CML signal level time series as a detection criteria. Our results show that within the analyzed period of April to September 2018, the CNN generalizes well to the validation CMLs and time periods. A receiver operating characteristic (ROC) analysis shows that the CNN is outperforming the reference method, detecting on average 76 % of all rainy and 97 % of all nonrainy periods. From all periods with a reference rain rate larger than 0.6 mm h−1, more than 90 % was detected. We also show that the improved event detection leads to a significant reduction of falsely estimated rainfall by up to 51 %. At the same time, the quality of the correctly estimated rainfall is kept at the same level in regards to the Pearson correlation with the radar rainfall. In conclusion, we find that CNNs are a robust and promising tool to detect rainfall-induced attenuation patterns in CML signal levels from a large CML data set covering all of Germany.
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  • 58
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    Impact of marine heatwaves on seagrass ecosystems (2021)
    Springer
    In:  In: Ecosystem collapse and climate change. , ed. by Canadell, J. G. and Jackson, R. B. Ecological studies, 241 . Springer, Cham, pp. 345-364, 20 pp. ISBN 978-3-030-71330-0
    Details
    Publikationsdatum: 2021-07-29
    Beschreibung: Seagrass meadows deliver important ecosystem services such as nutrient cycling, enhanced biodiversity, and contribution to climate change mitigation and adaption through carbon sequestration and coastal protection. Seagrasses, however, are facing the impacts of ocean warming and marine heatwaves, which are altering their ecological structure and function. Shifts in species composition, mass mortality events, and loss of ecosystem complexity after sudden extreme climate events are increasingly common, weakening the ecosystem services they provide. In the west coast of Australia, Shark Bay holds between 0.7 and 2.4% of global seagrass extent (〉4300 km2), but in the austral summer of 2010/2011, the Ningaloo El Niño marine heatwave resulted in the collapse of ~1300 km2 of seagrass ecosystem extent. The loss of the seagrass canopy resulted in the erosion and the likely remineralization of ancient carbon stocks into 2–4 Tg CO2-eq over 6 years following seagrass loss, increasing emissions from land-use change in Australia by 4–8% per annum. Seagrass collapse at Shark Bay also impacted marine food webs, including dugongs, dolphins, cormorants, fish communities, and invertebrates. With increasing recurrence and intensity of marine heatwaves, seagrass resilience is being compromised, underlining the need to implement conservation strategies. Such strategies must precede irreversible climate change-driven tipping points in ecosystem functioning and collapse and result from synchronized efforts involving science, policy, and stakeholders. Management should aim to maintain or enhance the resilience of seagrasses, and using propagation material from heatwave-resistant meadows to restore impacted regions arises as a challenging but promising solution against climate change threats. Although scientific evidence points to severe impacts of extreme climate events on seagrass ecosystems, the occurrence of seagrass assemblages across the planet and the capacity of humans to modify the environment sheds some light on the capability of seagrasses to adapt to changing ecological niches.
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  • 59
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    Rainfall estimation from a German-wide commercial microwave link network: optimized processing and validation for 1 year of data (2020)
    Copernicus Publications (EGU)
    In:  Hydrology and Earth System Sciences, 24 (6). pp. 2931-2950.
    Details
    Publikationsdatum: 2021-01-08
    Beschreibung: Rainfall is one of the most important environmental variables. However, it is a challenge to measure it accurately over space and time. During the last decade, commercial microwave links (CMLs), operated by mobile network providers, have proven to be an additional source of rainfall information to complement traditional rainfall measurements. In this study, we present the processing and evaluation of a German-wide data set of CMLs. This data set was acquired from around 4000 CMLs distributed across Germany with a temporal resolution of 1 min. The analysis period of 1 year spans from September 2017 to August 2018. We compare and adjust existing processing schemes on this large CML data set. For the crucial step of detecting rain events in the raw attenuation time series, we are able to reduce the amount of misclassification. This was achieved by using a new approach to determine the threshold, which separates a rolling window standard deviation of the CMLs' signal into wet and dry periods. For the compensation for wet antenna attenuation, we compare a time-dependent model with a rain-rate-dependent model and show that the rain-rate-dependent model performs better for our data set. We use RADOLAN-RW, a gridded gauge-adjusted hourly radar product from the German Meteorological Service (DWD) as a precipitation reference, from which we derive the path-averaged rain rates along each CML path. Our data processing is able to handle CML data across different landscapes and seasons very well. For hourly, monthly, and seasonal rainfall sums, we found good agreement between CML-derived rainfall and the reference, except for the winter season due to non-liquid precipitation. We discuss performance measures for different subset criteria, and we show that CML-derived rainfall maps are comparable to the reference. This analysis shows that opportunistic sensing with CMLs yields rainfall information with good agreement with gauge-adjusted radar data during periods without non-liquid precipitation.
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  • 60
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    The role of history and strength of the oceanic forcing in sea level projections from Antarctica with the Parallel Ice Sheet Model (2020)
    Copernicus Publications (EGU)
    In:  The Cryosphere, 14 (9). pp. 3097-3110.
    Details
    Publikationsdatum: 2021-01-08
    Beschreibung: Mass loss from the Antarctic Ice Sheet constitutes the largest uncertainty in projections of future sea level rise. Ocean-driven melting underneath the floating ice shelves and subsequent acceleration of the inland ice streams are the major reasons for currently observed mass loss from Antarctica and are expected to become more important in the future. Here we show that for projections of future mass loss from the Antarctic Ice Sheet, it is essential (1) to better constrain the sensitivity of sub-shelf melt rates to ocean warming and (2) to include the historic trajectory of the ice sheet. In particular, we find that while the ice sheet response in simulations using the Parallel Ice Sheet Model is comparable to the median response of models in three Antarctic Ice Sheet Intercomparison projects – initMIP, LARMIP-2 and ISMIP6 – conducted with a range of ice sheet models, the projected 21st century sea level contribution differs significantly depending on these two factors. For the highest emission scenario RCP8.5, this leads to projected ice loss ranging from 1.4 to 4.0 cm of sea level equivalent in simulations in which ISMIP6 ocean forcing drives the PICO ocean box model where parameter tuning leads to a comparably low sub-shelf melt sensitivity and in which no surface forcing is applied. This is opposed to a likely range of 9.1 to 35.8 cm using the exact same initial setup, but emulated from the LARMIP-2 experiments with a higher melt sensitivity, even though both projects use forcing from climate models and melt rates are calibrated with previous oceanographic studies. Furthermore, using two initial states, one with a previous historic simulation from 1850 to 2014 and one starting from a steady state, we show that while differences between the ice sheet configurations in 2015 seem marginal at first sight, the historic simulation increases the susceptibility of the ice sheet to ocean warming, thereby increasing mass loss from 2015 to 2100 by 5 % to 50 %. Hindcasting past ice sheet changes with numerical models would thus provide valuable tools to better constrain projections. Our results emphasize that the uncertainty that arises from the forcing is of the same order of magnitude as the ice dynamic response for future sea level projections.
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  • 61
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    Dr. Ilse Seibold, née Usbeck, 1925–2021: Considered by many as a consecutive memory of major geoscientists (2021)
    Springer
    In:  International Journal of Earth Sciences, 110 . pp. 1879-1881.
    Details
    Publikationsdatum: 2021-09-23
    Beschreibung: Summary of Ilse Seibold's vita Ilse Seibold, née Usbeck, was born May 8, 1925 in Breslau, Silesia, and went to school in Halle/Saale during WW2. She started her studies of geology and paleontology at the University of Halle and at the Humboldt University in Berlin, and later at the University of Tübingen, where she received her doctorate as micropaleontologist in 1951 with Otto Schindewolf as her supervisor. She remained active as productive scientist over many decades. In 1952, she married Dr. Eugen Seibold, who in 1958 became professor at Kiel University, founded one of Europe's most important institutes for marine geology, and later became president of the German Science Foundation (DFG), and subsequently of the European Science Foundation (ESF). Being a scientist herself Ilse Seibold soon evolved to a deeply reflective insider of geological sciences. She followed her husband during his scientific career from his appointments in Tübingen, Bonn, Karlsruhe, Kiel, to Bonn and Strasbourg/Freiburg i.Br. She accompanied Eugen on his sabbatical leave at Scripps Institution of Oceanography in La Jolla, CA. She participated in countless international scientific meetings. Together with Eugen she published many papers that document her independence and autonomy as scientist. She gained deep insights into the origins of the geosciences and their historical evolution, up to the ideas of fine arts. We are happy that she documented in her publications a broad range of her scientific and distinguished-humane impressions.
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  • 62
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    Explicit silicate cycling in the Kiel Marine Biogeochemistry Model, version 3 (KMBM3) embedded in the UVic ESCM version 2.9 (2021)
    Copernicus Publications (EGU)
    In:  Geoscientific Model Development, 14 . pp. 7255-7285.
    Details
    Publikationsdatum: 2021-12-16
    Beschreibung: We describe and test a new model of biological marine silicate cycling, implemented in the Kiel Marine Biogeochemical Model version 3 (KMBM3), embedded in the University of Victoria Earth System Climate Model (UVic ESCM) version 2.9. This new model adds diatoms, which are a key component of the biological carbon pump, to an existing ecosystem model. This new model combines previously published parameterizations of a diatom functional type, opal production and export with a novel, temperature-dependent dissolution scheme. Modelled steady-state biogeochemical rates, carbon and nutrient distributions are similar to those found in previous model versions. The new model performs well against independent ocean biogeochemical indicators and captures the large-scale features of the marine silica cycle to a degree comparable to similar Earth system models. Furthermore, it is computationally efficient, allowing both fully coupled, long-timescale transient simulations and “offline” transport matrix spinups. We assess the fully coupled model against modern ocean observations, the historical record starting from 1960 and a business-as-usual atmospheric CO2 forcing to the year 2300. The model simulates a global decline in net primary production (NPP) of 1.4 % having occurred since the 1960s, with the strongest declines in the tropics, northern midlatitudes and Southern Ocean. The simulated global decline in NPP reverses after the year 2100 (forced by the extended RCP8.5 CO2 concentration scenario), and NPP returns to 98 % of the pre-industrial rate by 2300. This recovery is dominated by increasing primary production in the Southern Ocean, mostly by calcifying phytoplankton. Large increases in calcifying phytoplankton in the Southern Ocean offset a decline in the low latitudes, producing a global net calcite export in 2300 that varies only slightly from pre-industrial rates. Diatom distribution moves southward in our simulations, following the receding Antarctic ice front, but diatoms are outcompeted by calcifiers across most of their pre-industrial Southern Ocean habitat. Global opal export production thus drops to 75 % of its pre-industrial value by 2300. Model nutrients such as phosphate, silicate and nitrate build up along the Southern Ocean particle export pathway, but dissolved iron (for which ocean sources are held constant) increases in the upper ocean. This different behaviour of iron is attributed to a reduction of low-latitude NPP (and consequently, a reduction in both uptake and export and particle, including calcite scavenging), an increase in seawater temperatures (raising the solubility of particulate iron) and stratification that “traps” the iron near the surface. These results are meant to serve as a baseline for sensitivity assessments to be undertaken with this model in the future.
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