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  • Other Sources  (76)
  • International Union of Crystallography  (36)
  • Chichester, UK  (27)
  • American Chemical Society
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  • 2020-2022  (63)
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  • 1
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    Formation and maintenance of subsiding shells around non‐precipitating and precipitating cumulus clouds (2021)
    John Wiley & Sons, Ltd | Chichester, UK
    Details
    Publication Date: 2021-07-20
    Description: A shell of subsiding air is generally known to develop around cumulus clouds and shield them from their environment. We seek here to improve our understanding of such shells by (a) revealing the detailed vertical and horizontal structure of shells surrounding both shallow and deeper clouds, and (b) identifying the mechanisms responsible for in‐shell subsidence generation and maintenance. To that end, a high‐resolution Cloud Resolving Model simulation of the shallow‐to‐deep convection transition over a tropical land surface is analysed with an emphasis on the cloud's near environment. Shells surrounding shallow and deep clouds are found to possess surprisingly similar characteristics. However important differences are observed near cloud top where the deepest clouds are associated with stronger subsidence and broader shells. In the convective outflow region, stronger in‐shell subsidence coincides with strong buoyancy reversal, but also with strong pressure gradients naturally generated by cloud‐top vortex dynamics. A more delicate balance between various processes takes place below, and in‐shell subsidence is only barely sustained as buoyancy reversal is largely compensated by pressure gradients. Finally, while evaporation is clearly the main source of buoyancy reversal everywhere around cloud edges, it is also shown that the downward transport of warmer air from aloft through the subsiding shells may compensate for evaporative cooling to slowly bring in‐shell buoyancy to a near‐neutral state. Overall, while it cannot be denied that evaporative cooling and buoyancy reversal play important roles in generating and sustaining in‐shell subsidence, the present results also emphasise that mechanical forcing at cloud top and downward transport within the shells should not be overlooked.
    Description: Narrow “shells” of subsiding air generally form around cumulus clouds, but the mechanisms responsible for their formation and maintenance are still debated. In this study, the dynamics of these shells is investigated using a high‐resolution simulation of idealized tropical convection. It is shown that in‐shell subsiding motions are generally driven by buoyancy reversal. However, mechanical forcing contributes at least equally at the top of all convective clouds. In addition, it is found that buoyancy reversal due to evaporative cooling may be offset by the downward transport of warmer air from aloft through the subsiding shells.
    Keywords: 551.5 ; cloud dynamics ; near‐cloud environment ; subsiding shells ; tropical convection
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  • 2
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    An application of WKBJ theory for triad interactions of internal gravity waves in varying background flows (2021)
    John Wiley & Sons, Ltd | Chichester, UK
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    Publication Date: 2021-07-20
    Description: Motivated by the question of whether and how wave–wave interactions should be implemented into atmospheric gravity‐wave parametrizations, the modulation of triadic gravity‐wave interactions by a slowly varying and vertically sheared mean flow is considered for a non‐rotating Boussinesq fluid with constant stratification. An analysis using a multiple‐scale WKBJ (Wentzel–Kramers–Brillouin–Jeffreys) expansion identifies two distinct scaling regimes, a linear off‐resonance regime, and a nonlinear near‐resonance regime. Simplifying the near‐resonance interaction equations allows for the construction of a parametrization for the triadic energy exchange which has been implemented into a one‐dimensional WKBJ ray‐tracing code. Theory and numerical implementation are validated for test cases where two wave trains generate a third wave train while spectrally passing through resonance. In various settings, of interacting vertical wavenumbers, mean‐flow shear, and initial wave amplitudes, the WKBJ simulations are generally in good agreement with wave‐resolving simulations. Both stronger mean‐flow shear and smaller wave amplitudes suppress the energy exchange among a resonantly interacting triad. Experiments with mean‐flow shear as strong as in the vicinity of atmospheric jets suggest that internal gravity‐wave dynamics are dominated in such regions by wave modulation. However, triadic gravity‐wave interactions are likely to be relevant in weakly sheared regions of the atmosphere.
    Description: This study explores wave–wave interactions of modulated internal gravity waves (GWs) in varying background flows using WKBJ techniques. The resulting ray‐tracing model (b) is compared to wave‐resolving LES (a). As a key result, we find that wave modulation partially suppresses the energy exchange in triadic GW interactions, and thus triadic GW interactions are likely to be relevant in weakly sheared regions of the atmosphere.
    Description: German Research Foundation (DFG) US National Science Foundation
    Keywords: 551.5 ; internal gravity waves ; parametrization ; ray‐tracing ; triadic wave–wave interaction ; wave modulation
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  • 3
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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
    Details
    Publication Date: 2021-03-30
    Description: 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.
    Description: A simple and low‐cost device has been developed to minimize evaporation in microtiter plates for easy crystal handling and harvesting. image
    Keywords: 548 ; evaporation reduction ; crystal handling ; crystal harvesting ; crystallographic fragment screening
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  • 4
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    Extreme precipitation events in the Mediterranean: Spatiotemporal characteristics and connection to large‐scale atmospheric flow patterns (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-07-01
    Description: The Mediterranean region is strongly affected by extreme precipitation events (EPEs), sometimes leading to severe negative impacts on society, economy, and the environment. Understanding such natural hazards and their drivers is essential to mitigate related risks. Here, EPEs over the Mediterranean between 1979 and 2019 are analysed, using ERA5, the latest reanalysis dataset from ECMWF. EPEs are determined based on the 99th percentile of their daily distribution (P99). The different EPE characteristics are assessed, based on seasonality and spatiotemporal dependencies. To better understand their connection to large‐scale atmospheric flow patterns, Empirical Orthogonal Function analysis and subsequent non‐hierarchical K‐means clustering are used to quantify the importance of weather regimes to EPE frequency. The analysis is performed for different variables, depicting atmospheric variability in the lower and middle troposphere. Results show a clear spatial division in EPE occurrence, with winter and autumn being the seasons of highest EPE frequency for the eastern and western Mediterranean, respectively. There is a high degree of temporal dependencies with 20% of the EPEs (median value based on all studied grid cells), occurring up to 1 week after a preceding P99 event at the same location. Local orography is a key modulator of the spatiotemporal connections and substantially enhances the probability of co‐occurrence of EPEs even for distant locations. The clustering clearly demonstrates the prevalence of distinct synoptic‐scale atmospheric conditions during the occurrence of EPEs for different locations within the region. Results indicate that clustering, based on a combination of sea level pressure (SLP) and geopotential height at 500 hPa (Z500), can increase the conditional probability of EPEs by more than three (3) times (median value for all grid cells) from the nominal probability of 1% for the P99 EPEs. Such strong spatiotemporal dependencies and connections to large‐scale patterns can support extended‐range forecasts.
    Description: This study analyses the spatiotemporal characteristics of extreme precipitation events over the Mediterranean, and their connection to large‐scale atmospheric flow patterns. It is shown that by conditioning the extremes based on the atmospheric variability in the low‐ and mid‐troposphere, their probability increases more than threefold, when using nine clusters to group all the synoptic daily patterns. This finding can support extended‐range forecasts, as for such lead times the NWP models are more skillful in predicting large‐scale patterns than localized extremes.
    Description: Marie Skłodowska‐Curie
    Description: European Union's Horizon 2020
    Keywords: 551.6 ; extreme precipitation ; large‐scale/circulation patterns ; Mediterranean ; weather regimes
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  • 5
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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
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    Publication Date: 2021-03-30
    Description: 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.
    Description: 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
    Keywords: 548 ; synchrotron ; anomalous diffraction ; semiconductor ; MEAD
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  • 6
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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
    Publication Date: 2021-03-27
    Description: 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.
    Description: 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
    Keywords: 548 ; phasing ; crystallization ; GHK ; SAD
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  • 7
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    Determining paracrystallinity in mixed‐tacticity polyhydroxybutyrates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-30
    Description: 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.
    Description: 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
    Keywords: 548 ; polyhydroxybutyrates ; mixed tacticity ; paracrystallinity ; Rietveld refinement ; thermal factors
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  • 8
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    SAD: Verifying the scale, anisotropy and direction of precipitation forecasts (2021)
    John Wiley & Sons, Ltd | Chichester, UK
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    Publication Date: 2021-07-20
    Description: One important attribute of meteorological forecasts is their representation of spatial structures. While several existing verification methods explicitly measure a structure error, they mostly produce a single value with no simple interpretation. Extending a recently developed wavelet‐based verification method, this study separately evaluates the predicted spatial scale, orientation and degree of anisotropy. The scale component has been rigorously tested in previous work and is known to assess the quality of a forecast similar to other, established methods. However, directional aspects of spatial structure are less frequently considered in the verification literature. Since important weather phenomena related to fronts, coastlines and orography have distinctly anisotropic signatures, their representation in meteorological models is clearly of interest. The ability of the new wavelet approach to accurately evaluate directional properties is demonstrated using idealized and realistic test cases from the MesoVICT project. A comparison of precipitation forecasts from several forecasting systems reveals that errors in scale and direction can occur independently and should be treated as separate aspects of forecast quality. In a final step, we use the inverse wavelet transform to define a simple post‐processing algorithm that corrects the structural errors. The procedure improves visual similarity with the observations, as well as the objective scores.
    Description: Forecasts of precipitation fields are difficult to evaluate due to their complex, intermittent spatial structure. The SAD forecast verification method uses wavelets to compare the scale (colours in the top row), anisotropy (bottom, arrow length) and preferred direction (bottom, arrow angles) of simulated and observed fields. The new approach is successfully tested using data from the MesoVICT community project.
    Description: German Research Foundation (DFG)
    Keywords: 551.5 ; MesoVICT ; precipitation forecasts ; structure error ; verification ; wavelets
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  • 9
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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
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    Publication Date: 2021-03-27
    Description: 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.
    Description: 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
    Keywords: 548 ; residual stress ; X‐ray diffraction ; depth‐resolved analysis ; mosaic crystals
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  • 10
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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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    Publication Date: 2021-03-30
    Description: 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.
    Description: 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
    Keywords: 548 ; polyimide ; polarization ; X‐ray polarimetry ; wide‐angle scattering ; X‐ray dichroism
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  • 11
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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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    Publication Date: 2021-03-27
    Description: 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.
    Description: The elastic stiffness coefficients of thiourea are determined from thermal diffuse scattering. image
    Keywords: 548 ; thermal diffuse scattering ; elastic stiffness ; thiourea
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  • 12
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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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    Publication Date: 2021-07-03
    Description: 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.
    Description: Artificial neural networks trained with simulated data are shown to correctly and quickly determine film parameters from experimental X‐ray reflectivity curves.
    Keywords: 548 ; X‐ray reflectivity ; machine learning ; organic semi‐conductors ; neural networks
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  • 13
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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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    Publication Date: 2021-06-05
    Description: 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.
    Description: 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
    Keywords: 548 ; form factors ; polyhedra ; Fourier shape transform
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  • 14
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    A cold pool perturbation scheme to improve convective initiation in convection‐permitting models (2021)
    John Wiley & Sons, Ltd | Chichester, UK
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    Publication Date: 2021-07-20
    Description: Cold pools originate from evaporation in precipitating downdraughts and spread as density currents at the surface. Vertical motion at the leading edge of the cold pool is an important trigger for new convective cells in organised convective storms. However, these motions are poorly resolved at the grid lengths of a kilometre or more used in convection‐permitting models. Consequently, the simulated gust fronts do not trigger enough new convection, leading to precipitation deficits and a lack of convective organization. To address these deficits, we introduce a cold pool perturbation (CPP) scheme that strengthens vertical velocity at the simulated cold pool gust fronts. This is achieved by relaxing the vertical velocity in the gust front region towards a target value derived from similarity theory. Applying the CPP scheme for simulations of a highly convective 10‐day period, we find increased precipitation amplitudes during the afternoon. There is also evidence for improvements in the location of precipitation and for stronger organization of convection, although substantial errors remain. The cold pools themselves become more frequent, larger and more intense. An additional potentially beneficial influence was found for convective initiation at sea breeze fronts.
    Description: We develop a cold pool perturbation scheme which strengthens the too weak vertical velocities at cold pool gust fronts in convection‐permitting models. In so doing, cold‐pool‐driven convective initiation is enhanced and simulated precipitation improved.
    Keywords: 551.5 ; cold pools ; convective organization ; deep convection ; density currents ; gust fronts
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  • 15
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    Prioritizing reaches for restoration in a regulated Alpine river: Locally driven versus hydro‐morphologically based actions (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
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    Publication Date: 2021-06-27
    Description: We discuss the prioritization of river reaches to be selected for restoration measures under the constraints of financial resource limitation. We propose and apply a simple approach based on the quantification of major hydro‐morphological alterations and the critical comparison with locally proposed restoration actions. The available hydro‐morphological and ecological data for the approach do not go beyond the requirements posed by the implementation of the EU Water Framework and Floods Directives. We describe an example that refers to a heavily regulated Alpine river (Sarca River, NE Italy). The results indicate hydropower facilities as a key source of hydrological alteration, with sediment retention and grade control structures on lateral tributaries playing an additional relevant role in reducing sediment supply. The frequency and duration of sediment‐transporting floods have dramatically decreased, and the bed sediment composition has been markedly altered and become highly compacted. Habitat improvement has been achieved after the implementation of minimum environmental flows. The comparison between the results of the hydro‐morphological indicators and the locally proposed restoration actions highlights that reaches with lower degree of hydro‐morphological alterations do not coincide with the areas chosen for the locally planned actions, which often miss considerations of the relevant spatial scales. In a context of limited available financial resources and data compared to other flagship river restoration projects in the European Alps, the present work suggests viable options for the choice of target restoration reaches.
    Description: Consorzio dei Comuni BIM Sarca
    Description: Italian Ministry of Education, University and Research (MIUR)
    Description: Rete di Riserve della Sarca
    Keywords: 333.91 ; ecological flows ; hydropower ; regulated rivers ; sediment transport
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  • 16
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    Numerical impacts on tracer transport: A proposed intercomparison test of Atmospheric General Circulation Models (2021)
    John Wiley & Sons, Ltd | Chichester, UK
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    Publication Date: 2021-07-20
    Description: The transport of trace gases by the atmospheric circulation plays an important role in the climate system and its response to external forcing. Transport presents a challenge for Atmospheric General Circulation Models (AGCMs), as errors in both the resolved circulation and the numerical representation of transport processes can bias their abundance. In this study, two tests are proposed to assess transport by the dynamical core of an AGCM. To separate transport from chemistry, the tests focus on the age‐of‐air, an estimate of the mean transport time by the circulation. The tests assess the coupled stratosphere–troposphere system, focusing on transport by the overturning circulation and isentropic mixing in the stratosphere, or Brewer–Dobson Circulation, where transport time‐scales on the order of months to years provide a challenging test of model numerics. Four dynamical cores employing different numerical schemes (finite‐volume, pseudo‐spectral, and spectral‐element) and discretizations (cubed sphere versus latitude–longitude) are compared across a range of resolutions. The subtle momentum balance of the tropical stratosphere is sensitive to model numerics, and the first intercomparison reveals stark differences in tropical stratospheric winds, particularly at high vertical resolution: some cores develop westerly jets and others easterly jets. This leads to substantial spread in transport, biasing the age‐of‐air by up to 25% relative to its climatological mean, making it difficult to assess the impact of the numerical representation of transport processes. This uncertainty is removed by constraining the tropical winds in the second intercomparison test, in a manner akin to specifying the Quasi‐Biennial Oscillation in an AGCM. The dynamical cores exhibit qualitative agreement on the structure of atmospheric transport in the second test, with evidence of convergence as the horizontal and vertical resolution is increased in a given model. Significant quantitative differences remain, however, particularly between models employing spectral versus finite‐volume numerics, even in state‐of‐the‐art cores.
    Description: The climatological and zonal mean zonal wind ū (m·s−1), as simulated by two different dynamical cores, (left) pseudospectral (GFDL‐PS) and (right) finite‐volume (CAM‐FV), with (top) 40 vertical levels and (bottom) 80 vertical levels. With higher vertical resolution, the pseudospectral core develops westerlies in the tropical stratosphere between 20 and 80 hPa, while the finite‐volume core consistently simulates easterlies at both vertical resolutions. Both cores have comparable horizontal resolution. The contour interval is 10 m·s−1.
    Description: US National Science Foundation
    Keywords: 551.5 ; age of air ; Brewer–Dobson circulation ; dynamical cores ; stratospheric dynamics ; tracer transport.
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  • 17
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    Extreme precipitation events over northern Italy. Part II: Dynamical precursors (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
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    Publication Date: 2021-07-20
    Description: The connection between weather extremes and Rossby wave packets (RWP) has been increasingly documented in recent years. RWP propagation and characteristics can modulate the midlatitude weather, setting the scene for temperature and precipitation extremes and controlling the geographical area affected. Several studies on extreme precipitation events (EPEs) in the Alpine area reported, as the main triggering factor, a meridionally elongated upper‐level trough as part of an incoming Rossby wave packet. In this work, we investigate a wide number of EPEs occurring between 1979 and 2015 in northern‐central Italy. The EPEs are subdivided into three categories (Cat1, Cat2, Cat3) according to thermodynamic conditions over the affected region. It is found that the three categories differ not only in terms of the local meteorological conditions, but also in terms of the evolution and properties of precursor RWPs. These differences cannot be solely explained by the apparent seasonality of the flow; therefore, the relevant physical processes in the RWP propagation of each case are further investigated. In particular, we show that RWPs associated with the strongest EPEs, namely the ones falling in Cat2, undergo a substantial amplification over the western North Atlantic due to anomalous ridge‐building 2 days before the event; arguably due to diabatic heating sources. This type of development induces a downstream trough which is highly effective in focusing water vapour transport toward the main orographic barriers of northern‐central Italy and favouring the occurrence of EPEs.
    Description: The EPEs are subdivided into three categories (Cat1, Cat2, Cat3) according to thermodynamic conditions over the affected region. The three categories not only differ locally but also in the evolution of precursor RWPs as visible in the composite Hovmöller plots. RWPs associated with the strongest EPEs, the ones falling in Cat2, undergo a substantial amplification over the west North Atlantic due to anomalous ridge‐building 2 days before the event. This type of development induces a downstream trough which is highly effective in focusing water vapour transport toward the Apennines and the Alps.
    Description: Ludwig‐Maximilians‐Universität München http://dx.doi.org/10.13039/501100005722
    Description: German Research Foundation (DFG)
    Description: Transregional Collaborative Research Centre
    Keywords: 551.6 ; atmospheric rivers ; extreme precipitation ; integrated water vapour transport ; large‐scale forcing ; potential vorticity ; Rossby wave packets
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  • 18
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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
    Details
    Publication Date: 2021-06-30
    Description: 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.
    Description: 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.
    Keywords: 549 ; actinides ; EXAFS ; XANES ; HERFD‐XANES ; XAS ; XES ; RIXS ; XRD ; CTR ; RAXR ; surface diffraction
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  • 19
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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
    Details
    Publication Date: 2021-03-30
    Description: 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.
    Description: 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
    Keywords: 548 ; small‐angle scattering ; data analysis ; biological macromolecules ; structural modelling ; ATSAS
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  • 20
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    WRF‐based dynamical downscaling of ERA5 reanalysis data for High Mountain Asia: Towards a new version of the High Asia Refined analysis (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-07-03
    Description: The High Asia Refined analysis (HAR) is a regional atmospheric data set generated by dynamical downscaling of the Final operational global analysis (FNL) using the Weather Research and Forecasting (WRF) model. It has been successfully and widely utilized. A new version (HAR v2) with longer temporal coverage and extended domains is currently under development. ERA5 reanalysis data is used as forcing data. This study aims to find the optimal set‐up for the production of the HAR v2 to provide similar or even better accuracy as the HAR. First, we conducted a sensitivity study, in which different cumulus, microphysics, planetary boundary layer, and land surface model schemes were compared and validated against in situ observations. The technique for order preference by similarity to the ideal solution (TOPSIS) method was applied to identify the best schemes. Snow depth in ERA5 is overestimated in High Mountain Asia (HMA) and causes a cold bias in the WRF output. Therefore, we used Japanese 55‐year Reanalysis (JRA‐55) to correct snow depth initialized from ERA5 based on the linear scaling approach. After applying the best schemes identified by the TOPSIS method and correcting the initial snow depth, the model performance improves. Finally, we applied the improved set‐up for the HAR v2 and computed a one‐year run for 2011. Compared to the HAR, the HAR v2 has a better representation of air temperature at 2 m. It produces slightly higher precipitation amounts, but the spatial distribution of seasonal mean precipitation is closer to observations.
    Description: German Federal Ministry of Education and Research (BMBF) http://dx.doi.org/10.13039/501100002347
    Keywords: 551.5 ; cold bias ; dynamical downscaling ; ERA5 ; HAR ; High Mountain Asia ; snow depth ; WRF
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  • 21
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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
    Details
    Publication Date: 2021-03-27
    Description: 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.
    Description: 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
    Keywords: 548 ; indexing ; XGANDALF ; CrystFEL ; multiple lattices ; serial crystallography
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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
    Details
    Publication Date: 2021-03-27
    Description: 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.
    Description: 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
    Keywords: 548 ; indexing ; pinkIndexer ; CrystFEL ; pink X‐ray beam ; serial electron diffraction
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  • 23
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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
    Details
    Publication Date: 2021-06-17
    Description: 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.
    Description: The covalent modification of human CRM1 by 2‐mercaptoethanol interferes with the characterization of cysteine‐dependent inhibitor compounds. image
    Keywords: 548 ; nuclear export ; cancer ; exportin 1 ; cysteine modification
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  • 24
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    Hydro Explorer: An interactive web app to investigate changes in runoff timing and runoff seasonality all over the world (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-06-27
    Description: Climatic changes and anthropogenic modifications of the river basin or river network have the potential to fundamentally alter river runoff. In the framework of this study, we aim to analyze and present historic changes in runoff timing and runoff seasonality observed at river gauges all over the world. In this regard, we develop the Hydro Explorer, an interactive web app, which enables the investigation of 〉7,000 daily resolution discharge time series from the Global Runoff Data Centre (GRDC). The interactive nature of the developed web app allows for a quick comparison of gauges, regions, methods, and time frames. We illustrate the available analytical tools by investigating changes in runoff timing and runoff seasonality in the Rhine River Basin. Since we provide the source code of the application, existing analytical approaches can be modified, new methods added, and the tool framework can be re‐used to visualize other data sets.
    Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Description: WOA Institution: UNIVERSITAET POTSDAM Blended DEAL: ProjektDEAL
    Keywords: 551.488 ; global runoff database ; interactive web app ; R Shiny ; runoff seasonality ; runoff timing
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  • 25
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    The generalized Ekman model for the tropical cyclone boundary layer revisited: Addendum (2021)
    John Wiley & Sons, Ltd | Chichester, UK
    Details
    Publication Date: 2021-06-20
    Description: Motivated by prior research examining the myth of inertial stability as a radial restoring force in the tropical cyclone boundary layer, we explore factors determining the vertical velocity at the top of the linear vortex boundary layer. Possible applications of these findings to mature tropical cyclone vortices are discussed briefly.
    Keywords: 551.51 ; boundary layer ; generalized Ekman balance ; inertial stability ; tropical cyclones
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  • 26
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    Modelling and parametrization of the convective flow over leads in sea ice and comparison with airborne observations (2021)
    John Wiley & Sons, Ltd | Chichester, UK
    Details
    Publication Date: 2021-07-20
    Description: A non‐eddy‐resolving microscale model is applied to simulate convection over three different leads (elongated channels in sea ice), which were observed by aircraft over the Arctic Marginal Ice Zone in 2013. The study aims to evaluate the quality of a local and a non‐local turbulence parametrization. The latter represents a lead‐width‐dependent approach for the turbulent fluxes designed for idealised conditions of a lead‐perpendicular, near‐neutral inflow in an atmospheric boundary layer (ABL) capped by a strong inversion at around 250 to 350 m height. The observed cases considered here are also characterised by an almost lead‐perpendicular flow but, in comparison to the idealised conditions, our analysis covers effects in stable inflow conditions and a much shallower ABL. The model simulations are initialised with observed surface parameters and upwind profiles, and the results are compared with measurements obtained above and downwind of the leads. The basic observed features related to the lead‐generated convection can be reproduced with both closures, but the observed plume inclination and vertical entrainment near the inversion layer by the penetrating plume are underestimated. The advantage of the non‐local closure becomes obvious by the more realistic representation of regions with observed vertical entrainment or where the observations hint at counter‐gradient transport. It is shown by comparison with the observations that results obtained with the non‐local closure can be further improved by including the determination of a fetch‐dependent inversion height and by specifying a parameter determining the plume inclination as a function of the upwind ABL stratification. Both effects improve the representation of fluxes, boundary‐layer warming, and vertical entrainment. The model is also able to reproduce the observed vanishing of a weak low‐level jet over the lead, but its downwind regeneration and related momentum transport are not always well captured, irrespective of the closure used.
    Description: In typical springtime conditions of a cold atmospheric flow over the warm surfaces of leads, which are open‐water channels in sea ice, strong convective plumes are generated which have a large impact on atmospheric boundary‐layer characteristics. Here, a small‐scale model is applied to simulate such situations and model results obtained with different turbulence parametrizations are evaluated using airborne measurements. Based on the observations, a non‐local parametrization developed for the small‐scale modelling of the inhomogeneous convection over leads is further improved.
    Description: Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) via the Transregional Collaborative Research Center ArctiC Amplification (AC)3 (project number 268020496 TRR 172) and via the priority program SPP 1158 (grant LU 818/5‐1)
    Keywords: 551.5 ; aircraft observations ; atmospheric boundary layer ; convection over leads ; counter‐gradient transport ; entrainment ; microscale model ; sea ice ; turbulence parametrization
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  • 27
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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
    Details
    Publication Date: 2021-06-26
    Description: 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.
    Description: 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
    Keywords: 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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    A new concept for temporal gating of synchrotron X‐ray pulses (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-02
    Description: 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.
    Description: A new concept for temporal gating of synchrotron X‐ray pulses based on laser‐induced thermal transient gratings is presented.
    Keywords: 548 ; synchrotron ; time‐resolved ; thermal deformation ; transient grating ; pulse picking
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  • 29
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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
    Details
    Publication Date: 2021-06-06
    Description: 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.
    Description: 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
    Keywords: 548 ; beamline instrumentation ; time‐resolved X‐ray diffraction ; optical excitation ; thermal transport ; ferroelectric switching
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    Arctic ocean–sea ice reanalysis for the period 2007–2016 using the adjoint method (2021)
    John Wiley & Sons, Ltd | Chichester, UK
    Details
    Publication Date: 2021-07-20
    Description: We present an Arctic ocean–sea ice reanalysis covering the period 2007–2016 based on the adjoint approach of the Estimating the Circulation and Climate of the Ocean (ECCO) consortium. The spatiotemporal variation of Arctic sea surface temperature (SST), sea ice concentration (SIC), and sea ice thickness (SIT) is substantially improved after the assimilation of ocean and sea ice observations. By assimilating additional World Ocean Atlas 2018 (WOA18) hydrographic data, the freshwater content of the Canadian Basin becomes closer to the observations and translates into changes of the ocean circulation and of transports through the Fram and Davis straits. This new reanalysis compares well with previous filter‐based (TOPAZ4) and nudging‐based (PIOMAS) reanalyses regarding SIC and SST. Benefiting from using the adjoint of the sea ice model, our reanalysis is superior to the ECCOv4r4 product considering sea ice parameters. However, the mean state and variability of the freshwater content and the transport properties of our reanalysis remain different from TOPAZ4 and ECCOv4r4, likely because of a lack of hydrographic observations.
    Description: Arctic sea ice has declined rapidly and reached a record minimum in September, 2012. Arctic ocean–sea ice reanalyses are invaluable sources for understanding the Arctic sea ice changes. We produce an Arctic ocean–sea ice reanalysis of the years 2007–2016 using the adjoint method. The reanalysis is dynamically consistent without introducing unphysical mass and energy discontinuities as in filter‐based data assimilation methods.
    Keywords: 551 ; adjoint method ; data assimilation ; ocean–sea ice reanalysis
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  • 31
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    Unusual appearance of mother‐of‐pearl clouds above El Calafate, Argentina (50°21′S, 72°16′W) (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-04-29
    Description: Visual observations from the ground and from a glider soaring in the lowermost stratosphere revealed the existence of stratospheric mother‐of‐pearl clouds above El Calafate in the lee of the Andes on 11 September 2019. The appearance of these clouds is rather unusual considering the time – end of the austral winter – and the location at about 50°S, being far away from Antarctica. This paper presents the available observations and describes the overall meteorological situation that was related to the earliest sudden stratospheric warming recorded so far in the Southern Hemisphere. By using high‐resolution numerical simulations, we show evidence of mountain waves propagating up to the stratosphere that are responsible for generating the localised cold stratospheric temperature anomalies required for ice cloud formation. Snapshots of a mother‐of‐pearl cloud from the camera installed at the PERLAN 2 aircraft's tail wing. image
    Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Keywords: 551.5 ; Argentina ; ice cloud formation
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    A new approach to classification of 40 years of Antarctic sea ice concentration data (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-07-04
    Description: In this paper, we present a characterization of Antarctic sea ice based on the classification of annual sea ice concentration (SIC) data from 1979 to 2018. A clustering algorithm was applied to provide a climatological description of significant annual cycles of SIC and their spatial distribution around the Southern Ocean. Based on these classification results, we investigate the variability of SIC cycles on decadal and inter‐annual time scales. First, we discuss significant spatial shifts of SIC cycles during 1979–1998 and 1999–2018. In the Weddell Sea and in large parts of the Ross Sea, we observed higher SIC during the summer season, and an extension of sea ice cover in winter compared to the long‐term average. Second, we introduce the Climatological Sea Ice Anomaly Index (CSIAI), which is an annual measure for year‐round sea ice anomalies of the Southern Ocean and its regional sub‐sectors. By relating selected years of significant sea ice conditions (1981, 2007 and 2014) with atmospheric influences, we demonstrate that the CSIAI is very useful for assessing inter‐annular Antarctic SIC variability. Positive and negative sea ice anomalies can be qualitatively explained by atmospheric circulation anomalies in the years 1981 and 2007. However, in 2014, the year with the largest observed sea ice extent in our time series, we found that this positive sea ice anomaly was surprisingly not associated with a stationary and inter‐seasonally persistent pattern of circulation anomaly. This suggests that sub‐seasonal to seasonal circulation anomalies and ocean‐related processes favoured the formation of the sea ice maximum in 2014. With this study we provide additional information on the long‐term annual SIC variability around Antarctica. Furthermore, our classification approach and its results have potential for application in the evaluation of sea ice model results.
    Description: In this paper, we present a characterization of Antarctic sea ice based on the classification of annual sea ice concentration cycles in the period 1979 to 2018. Furthermore, we discuss spatial shifts between 1979–1998 and 1999–2018 and are able to explain significant annual sea ice anomalies by atmospheric circulation anomalies.
    Description: DLR Management Board: Young Investigator Group Leader Program. F.R. was funded by the Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Keywords: 551.31 ; passive microwave data ; sea ice climatology ; sea ice trends ; sea ice variability
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    Severe thunderstorms with large hail across Germany in June 2019 (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-04-21
    Description: From 10 to 12 June 2019, severe thunderstorms affected large parts of Germany. Hail larger than golf ball size caused considerable damage, especially in the Munich area where losses amount to EUR 1 billion. This event thus ranks among the ten most expensive hail events in Europe in the last 40 years. Atmospheric blocking in combination with a moist, unstably stratified air mass provided an excellent setting for the development of severe, hail‐producing thunderstorms across the country. image
    Description: German Research Foundation http://dx.doi.org/10.13039/501100001659
    Keywords: 551.5 ; Germany ; thunderstorms ; hailstorm
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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
    Publication Date: 2021-03-27
    Description: 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.
    Description: 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
    Keywords: 548 ; sodium alkoxide ; powder data ; solvate ; isopropanol ; Bärnighausen tree ; PXRD
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    Pre‐instrumental summer precipitation variability in northwestern Greece from a high‐elevation Pinus heldreichii network (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-07-04
    Description: The spatiotemporal variability of precipitation is of vital importance to Mediterranean ecology and economy, but pre‐instrumental changes are not well understood. Here, we present a millennial‐length June–July precipitation reconstruction derived from a network of 22 Pinus heldreichii high‐elevation sites in the Pindus Mountains of northwestern Greece. Tree‐ring width chronologies from these sites cohere exceptionally well over the past several hundred years (r1467–2015 = 0.64) revealing coherence at inter‐annual to centennial timescales across the network. The network mean calibrates significantly against instrumental June–July precipitation over the past 40 years (r1976–2015 = 0.71), even though no high‐elevation observational record is available representing the moist conditions at the treeline above 1,900 m a.s.l. For the final reconstruction, the instrumental target data are adjusted to provide realistic estimates of high‐elevation summer rainfall back to 729 CE. The reconstruction contains substantially more low‐frequency variability than other high‐resolution hydroclimate records from the eastern Mediterranean including extended dry periods from 1,350 to 1,379 CE (39 ± 4.5 mm) and 913 to 942 (40 ± 8.4 mm), and moist periods from 862 to 891 (86 ± 11 mm) and 1,522 to 1,551 (80 ± 3.5 mm), relative to the long‐term mean of 61 mm. The most recent 30‐year period from 1986 to 2015 is characterized by above average June–July precipitation (73 ± 2 mm). Low‐frequency changes in summer precipitation are likely related to variations in the position and persistence of storm tracks steering local depressions and causing extensive rainfall (or lack thereof) in high‐elevation environments of the Pindus Mountains.
    Description: Associated with a strengthening of circum‐global sub‐tropical high‐pressure belts, climate models unequivocally predict a decrease of Mediterranean precipitation, accompanied by an increase of extreme events in the upcoming decades. Long‐term desiccation will amplify evaporative demand challenging plant metabolism and foster an even greater need to irrigate Mediterranean crops. We place these recent hydroclimate dynamics into a long‐term context and explore the feasibility of reconstructing low‐frequency precipitation variability by employing a large network of high‐elevation Pinus heldreichii sites from northwestern Greece.
    Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Keywords: 551.6 ; climate reconstruction ; Mediterranean ; Pindus Mountains ; pine ; tree‐rings ; Valia Calda
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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
    Details
    Publication Date: 2021-03-27
    Description: 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.
    Description: 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
    Keywords: 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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    Grassland greening on the Mongolian Plateau despite higher grazing intensity (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-06-28
    Description: Changes in land management and climate alter vegetation dynamics, but the determinants of vegetation changes often remain elusive, especially in global drylands. Here we assess the determinants of grassland greenness on the Mongolian Plateau, one of the world's largest grassland biomes, which covers Mongolia and the province of Inner Mongolia in China. We use spatial panel regressions to quantify the impact of precipitation, temperature, radiation, and the intensity of livestock grazing on the normalized difference vegetation indices (NDVI) during the growing seasons from 1982 to 2015 at the county level. The results suggest that the Mongolian Plateau experienced vegetation greening from 1982 to 2015. Precipitation and animal density were the most influential factors contributing to higher NDVI on the grasslands of Inner Mongolia and Mongolia. Our results highlight the dominant effect of climate variability, and especially of the precipitation variability, on the grassland greenness in Mongolian drylands. The findings challenge the common belief that higher grazing pressure is the key driver for land degradation. The analysis exemplifies how representative wall‐to‐wall results for large areas can be attained from exploring space–time data and adds empirical insights to the puzzling relationship between grazing intensity and vegetation growth in dryland areas.
    Description: European Union's Framework Programme for Research and Innovation ‐ Horizon 2020 (2014‐2020)
    Description: Alexander von Humboldt Foundation of Germany
    Keywords: 333.7 ; China ; climate change ; grassland ; livestock grazing ; NDVI ; spatial panel regression ; vegetation growth
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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
    Details
    Publication Date: 2021-06-28
    Description: 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.
    Keywords: 548 ; ARP/wARP ; model building ; cryo‐EM ; model accuracy ; sequence assignment
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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
    Details
    Publication Date: 2021-06-05
    Description: 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.
    Description: 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
    Keywords: 548 ; orthocarbonates ; crystal structure ; single‐crystal X‐ray diffraction ; high pressure ; Sr2CO4
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  • 40
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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
    Details
    Publication Date: 2021-06-28
    Description: 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.
    Keywords: 548 ; ASAXS ; biological SAXS ; metalloproteins ; gold nanoparticles ; anomalous scattering ; beamline development
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  • 41
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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
    Details
    Publication Date: 2021-06-27
    Description: 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.
    Keywords: 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
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  • 42
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    Contextualizing land‐use and land‐cover change with local knowledge: A case study from Pokot Central, Kenya (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-07-16
    Description: Rural communities in the drylands of sub‐Saharan Africa (SSA) derive their livelihoods primarily from their natural resource base. Unprecedented changes in these environments over the past few decades are likely to intensify in the future and land users need to develop sustainable adaptation strategies. This study aims to identify land‐use and land‐cover (LULC) changes and their drivers in a sub‐Saharan dryland, between 1986 and 2017, by integrating local knowledge and remote sensing. Local knowledge and environmental perception are used as the basis for defining LULC classes and for training and validation of change detection. This study detects significant LULC changes in 41% of the investigated area, and identifies bush encroachment into former pastures as the dominant LULC change with an increase of woodland by 39% and a decrease of grassland by 74%. This process is perceived as severe degradation by local respondents and is linked to changing management regimes and unreliable rainfall patterns. Deforestation and woodland thinning account for 44% of the detected changes, and can be traced back to increased habitation and farming, although the local community also identifies charcoal production as a driving factor. The integration of remote sensing and local knowledge provides a holistic view on LULC change in Pokot Central, Kenya and offers a solid base for site‐specific and actor‐centred management approaches necessary for sustainable pathways of drylands. Our results emphasize the need to include local actors in the development of adaptation strategies and management guidelines for drylands.
    Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Description: Heidelberg University, Graduiertenförderung
    Keywords: 631.37 ; Kenya ; LANDSAT ; land‐use and land‐cover change ; local knowledge ; Pokot Central ; remote sensing
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  • 43
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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
    Details
    Publication Date: 2021-06-20
    Description: 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.
    Description: 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
    Keywords: 548 ; pair distribution functions ; similarity measures ; total scattering techniques ; cross‐correlation functions ; R values
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  • 44
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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
    Details
    Publication Date: 2021-06-26
    Description: 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.
    Description: 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
    Keywords: 548 ; diamond anvil cells ; X‐ray free‐electron lasers ; high‐precision X‐ray diffraction ; finite element modeling
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  • 45
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    Comprehensive evaluation of an improved large‐scale multi‐site weather generator for Germany (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-06-29
    Description: In this work, we present a comprehensive evaluation of a stochastic multi‐site, multi‐variate weather generator at the scale of entire Germany and parts of the neighbouring countries covering the major German river basins Elbe, Upper Danube, Rhine, Weser and Ems with a total area of approximately 580,000 km2. The regional weather generator, which is based on a first‐order multi‐variate auto‐regressive model, is setup using 53‐year long daily observational data at 528 locations. The performance is evaluated by investigating the ability of the weather generator to replicate various important statistical properties of the observed variables including precipitation occurrence and dry/wet transition probabilities, mean daily and extreme precipitation, multi‐day precipitation sums, spatial correlation structure, areal precipitation, mean daily and extreme temperature and solar radiation. We explore two marginal distributions for daily precipitation amount: mixed Gamma‐Generalized Pareto and extended Generalized Pareto. Furthermore, we introduce a new procedure to estimate the spatial correlation matrix and model mean daily temperature and solar radiation. The extensive evaluation reveals that the weather generator is greatly capable of capturing most of the crucial properties of the weather variables, particularly of extreme precipitation at individual locations. Some deficiencies are detected in capturing spatial precipitation correlation structure that leads to an overestimation of areal precipitation extremes. Further improvement of the spatial correlation structure is envisaged for future research. The mixed marginal model found to outperform the extended Generalized Pareto in our case. The use of power transformation in combination with normal distribution significantly improves the performance for non‐precipitation variables. The weather generator can be used to generate synthetic event footprints for large‐scale trans‐basin flood risk assessment.
    Description: The regional weather generator is greatly capable of capturing most of the crucial statistical properties of weather events. Hence, it can be used to generate synthetic event footprints for large‐scale trans‐basin flood risk assessment. However, due to its deficiency in capturing spatial precipitation correlation structure leading to an overestimation of areal precipitation extremes, further improvement is envisaged for future research.
    Description: Bundesministerium für Bildung und Forschung http://dx.doi.org/10.13039/501100002347
    Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Keywords: 551.6 ; correlation ; extreme ; flood ; large‐scale ; multi‐variate ; weather generator
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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
    Details
    Publication Date: 2021-06-26
    Description: 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.
    Description: 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
    Keywords: 548 ; optical constants ; quartz ; anisotropy ; soft X‐ray reflectometry
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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
    Details
    Publication Date: 2021-07-05
    Description: 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.
    Description: 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.
    Keywords: 548 ; powder diffraction ; mixed conductors ; X‐ray absorption spectroscopy (XAS) ; Nd6−yWO12−δ
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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
    Details
    Publication Date: 2021-06-30
    Description: 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.
    Keywords: 548 ; in situ EXAFS ; high temperature ; time‐resolved EXAFS ; niobium
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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
    Details
    Publication Date: 2021-03-27
    Description: 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.
    Description: 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
    Keywords: 548 ; lead stannate (Pb2SnO4) ; density functional theory ; high‐pressure X‐ray diffraction ; pressure‐induced phase transition ; insulator–semiconductor transition
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    The regional MiKlip decadal prediction system for Europe: Hindcast skill for extremes and user‐oriented variables (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-07-03
    Description: Regional climate predictions for the next decade are gaining importance, as this period falls within the planning horizon of politics, economy, and society. The potential predictability of climate indices or extremes at the regional scale is of particular interest. The German MiKlip project (“mid‐term climate forecast”) developed the first regional decadal prediction system for Europe at 0.44° resolution, based on the regional model COSMO‐CLM using global MPI‐ESM simulations as boundary conditions. We analyse the skill of this regional system focussing on extremes and user‐oriented variables. The considered quantities are related to temperature extremes, heavy precipitation, wind impacts, and the agronomy sector. Variables related to temperature (e.g., frost days, heat wave days) show high predictive skill (anomaly correlation up to 0.9) with very little dependence on lead‐time, and the skill patterns are spatially robust. The skill patterns for precipitation‐related variables (e.g., heavy precipitation days) and wind‐based indices (like storm days) are less skilful and more heterogeneous, particularly for the latter. Quantities related to the agronomy sector (e.g., growing degree days) show high predictive skill, comparable to temperature. Overall, we provide evidence that decadal predictive skill can be generally found at the regional scale also for extremes and user‐oriented variables, demonstrating how the utility of decadal predictions can be substantially enhanced. This is a very promising first step towards impact‐related modelling at the regional scale and the development of individual user‐oriented products for stakeholders.
    Description: The skill of the regional MiKlip decadal prediction system is analysed focussing on extremes and user‐oriented variables. Variables related to temperature extremes and the agronomy sector show high predictive skill with very little dependence on lead‐time. Skill patterns for precipitation‐related variables and wind‐based indices are less skilful and more heterogeneous, especially for the latter.
    Description: The study was mainly funded by the Bundesministerium für Bildung und Forschung (BMBF) under project FONA MiKlip‐II http://dx.doi.org/10.13039/501100002347
    Description: AXA Research Fund http://dx.doi.org/10.13039/501100001961
    Keywords: 551.6 ; climate services ; Europe ; extremes ; MiKlip ; regional decadal predictions ; user needs
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    Assessing land use and flood management impacts on ecosystem services in a river landscape (Upper Danube, Germany) (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-06-28
    Description: Rivers and floodplains provide many regulating, provisioning and cultural ecosystem services (ES) such as flood risk regulation, crop production or recreation. Intensive use of resources such as hydropower production, construction of detention basins and intensive agriculture substantially change ecosystems and may affect their capacity to provide ES. Legal frameworks such as the European Water Framework Directive, Bird and Habitats Directive and Floods Directive already address various uses and interests. However, management is still sectoral and often potential synergies or trade‐offs between sectors are not considered. The ES concept could support a joint and holistic evaluation of impacts and proactively suggest advantageous options. The river ecosystem service index (RESI) method evaluates the capacity of floodplains to provide ES by using a standardized five‐point scale for 1 km‐floodplain segments based on available spatial data. This scaling allows consistent scoring of all ES and their integration into a single index. The aim of this article is to assess ES impacts of different flood prevention scenarios on a 75 km section of the Danube river corridor in Germany. The RESI method was applied to evaluate scenario effects on 13 ES with the standardized five‐point scale. Synergies and trade‐offs were identified as well as ES bundles and dependencies on land use and connectivity. The ratio of actual and former floodplain has the strongest influence on the total ES provision: the higher the percentage and area of an active floodplain, the higher the sum of ES. The RESI method proved useful to support decision‐making in regional planning.
    Description: Bundesministerium für Bildung und Forschung http://dx.doi.org/10.13039/501100002347
    Keywords: 333.91 ; assessment ; cultural ; floodplains ; index ; inter‐sectoral management ; regulating and provisioning ecosystem services ; stakeholders
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    Nonstationarity of the link between the Tropics and the summer East Atlantic pattern (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-07-03
    Description: A 700‐year pre‐industrial control run with the MPI‐ESM‐LR model is used to investigate the link between the summer East Atlantic (SEA) pattern and the Pacific‐Caribbean rainfall dipole (PCD), a link that has previously been shown using ERA‐Interim reanalysis data. In the model, it is found that the link between the SEA and PCD is present in some multidecadal epochs but not in others. A simple statistical model reproduces this behaviour. In the statistical model, the SEA is represented by a white noise process plus a weak influence from the PCD based on the full 700 years of the model run. The statistical model is relevant to other extratropical modes of variability, for example, the winter North Atlantic Oscillation (NAO), that are weakly influenced by the Tropics. It follows that the link between the Tropics and the winter NAO is likely to undergo modulation on multidecadal time scales, as found in some previous studies. The results suggest that any predictability of the SEA, and by implication the NAO, based on tropical rainfall may not be robust and may, in fact, be modulated on multidecadal time scales, with implications for seasonal and decadal prediction systems.
    Description: The positive phase of the SEA is associated with warm summers in Europe. The figure shows the running correlation in 51 year windows between the SEA index and the corresponding tropical rainfall index in a long pre‐industrial model run. The link between tropical rainfall and the SEA exists only in some decadal epochs, shown by the green shading, implying that predictability of the SEA based on tropical rainfall can be expected to vary on multidecadal time scales.
    Keywords: 551.5 ; nonstationarity ; seasonal prediction ; summer East Atlantic pattern
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    Convective rain cell characteristics and scaling in climate projections for Germany (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-07-03
    Description: Extreme convective precipitation is expected to increase with global warming. However, the rate of increase and the understanding of contributing processes remain highly uncertain. We investigated characteristics of convective rain cells like area, intensity, and lifetime as simulated by a convection‐permitting climate model in the area of Germany under historical (1976–2005) and future (end‐of‐century, RCP8.5 scenario) conditions. To this end, a tracking algorithm was applied to 5‐min precipitation output. While the number of convective cells is virtually similar under historical and future conditions, there are more intense and larger cells in the future. This yields an increase in hourly precipitation extremes, although mean precipitation decreases. The relative change in the frequency distributions of area, intensity, and precipitation sum per cell is highest for the most extreme percentiles, suggesting that extreme events intensify the most. Furthermore, we investigated the temperature and moisture scaling of cell characteristics. The temperature scaling drops off at high temperatures, with a shift in drop‐off towards higher temperatures in the future, allowing for higher peak values. In contrast, dew point temperature scaling shows consistent rates across the whole dew point range. Cell characteristics scale at varying rates, either below (mean intensity), at about (maximum intensity and area), or above (precipitation sum) the Clausius–Clapeyron rate. Thus, the widely investigated extreme precipitation scaling at fixed locations is a complex product of the scaling of different cell characteristics. The dew point scaling rates and absolute values of the scaling curves in historical and future conditions are closest for the highest percentiles. Therefore, near‐surface humidity provides a good predictor for the upper limit of for example, maximum intensity and total precipitation of individual convective cells. However, the frequency distribution of the number of cells depending on dew point temperature changes in the future, preventing statistical inference of extreme precipitation from near‐surface humidity.
    Description: We investigated characteristics of convective rain cells under historical and future conditions in convection‐permitting climate simulations using a tracking algorithm. There are more intense and larger cells in the future yielding an increase in hourly precipitation extremes. The temperature scaling curves of cell characteristics shift towards higher peak values at higher temperatures in the future. In contrast, cell characteristics scale consistently with dew point temperature. Therefore, near‐surface humidity provides a good predictor for the upper limit of for example, maximum intensity, and total precipitation of convective cells.
    Keywords: 551.6 ; Clausius–Clapeyron scaling ; convection‐permitting simulation ; convective storms ; COSMO‐CLM ; precipitation ; tracking
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  • 54
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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
    Details
    Publication Date: 2021-06-05
    Description: 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.
    Description: 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
    Keywords: 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
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  • 55
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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
    Details
    Publication Date: 2021-06-26
    Description: 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).
    Description: 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
    Keywords: 548 ; undulator beamline ; soft X‐ray ; tender X‐ray ; hard X‐ray ; in situ ; operando ; HAXPES ; RIXS ; XAS ; XES
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  • 56
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    A high‐accuracy global prognostic model for the simulation of Rossby and gravity wave dynamics (2021)
    John Wiley & Sons, Ltd | Chichester, UK
    Details
    Publication Date: 2021-07-20
    Description: A model for studying Transient Inertia–Gravity And Rossby wave dynamics (TIGAR) is introduced. The presented horizontal component of the model solves the nonlinear rotating shallow‐water equations on the sphere using Hough harmonics. Spectral modelling using Hough harmonics as basis functions describes atmospheric dynamics in terms of physically identifiable structures: Rossby and inertia–gravity eigensolutions of linearized primitive equations. This offers an attractive framework for detangling gravity wave dynamics in high‐resolution simulations. Accurate computations are achieved through the use of higher order integrating factor and exponential time‐differencing methods, leading to a major increase in computational efficiency and stability. A comparison with classical time‐stepping schemes shows accuracy improvements of several orders of magnitude at no additional computational cost. In particular, stability gains are achieved through enhanced accuracy and efficiency in the computation of gravity waves, rather than through their damping. In the new framework, reduced models using Rossby and gravity waves aimed at studying dynamical aspects of data assimilation or wave interactions are easily implemented.
    Description: We present new global forecast model for Transient Inertia–Gravity And Rossby wave dynamics (TIGAR). By decomposing the flow into Rossby and gravity wave components and employing exponential time‐differencing schemes, TIGAR achieves remarkable gains in accuracy, efficiency, and stability. The figure compares forecast errors in Rossby and gravity waves computed by TIGAR with different time‐stepping algorithms in a barotropic instability test at T170 resolution.
    Description: UHH Ideen‐ und Risikofund
    Keywords: 551.52 ; exponential time‐stepping schemes ; gravity waves ; Hough harmonics ; nonlinear wave dynamics ; numerical model accuracy ; Rossby waves
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  • 57
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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
    Details
    Publication Date: 2021-06-26
    Description: 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.
    Keywords: 548 ; pair distribution function analysis ; structure determination ; total scattering technique ; similarity measures ; PDF‐Global‐Fit
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    Evolution of convective characteristics during tropical cyclogenesis (2021)
    John Wiley & Sons, Ltd | Chichester, UK
    Details
    Publication Date: 2021-07-20
    Description: Four idealized, high‐resolution (500 m horizontal grid spacing), numerical simulations are used to investigate the evolution of convective structures during tropical cyclogenesis. The simulations all begin with a weak initial axisymmetric cloud‐free vortex in a quiescent environment, but differ in the moisture level of the initial sounding and whether or not ice microphysical processes are considered. Irrespective of experimental setup, there is only a short period where shallow or congestus clouds dominate. The shallow cloud phase is slightly extended with the drier initial environmental sounding. The composite structure of the convective elements sampled changes markedly throughout the genesis period. For much of the genesis phase, vertical profiles of the mean convective cell show significant amounts of anticyclonic vorticity produced in cells in the inner core. Towards the end of the genesis phase, there is a large increase in the production of cyclonic vertical vorticity in inner‐core convection, and cyclonic vorticity becomes dominant at low‐mid levels. The evolution from roughly equal strength vertical profiles of cyclonic/anticyclonic vorticity at low‐mid levels to profiles where cyclonic vorticity dominates occurs at relatively low system wind speeds (Vmax less than 10 m·s−1). This finding indicates a change in the structure of vortical convection prior to rapid intensification. In outer‐core convection, there are roughly equal strength vertical vorticity dipoles produced throughout the genesis period.
    Description: Four idealized, high‐resolution (500 m horizontal grid spacing), numerical simulations are used to investigate the evolution of convective structures during tropical cyclogenesis. The composite structure of the average convective element sampled changes markedly throughout the genesis period, and towards the end of the genesis phase there is a large increase in the production of cyclonic vertical vorticity in inner‐core convection, which becomes dominant at low‐mid levels. Irrespective of microphysical scheme and environmental sounding used, there is a short period where cumulus congestus clouds dominate, that is, when the mean cloud top is between 5 and 9 km height, a finding which is at odds with a prior theory claiming that tropical cyclogenesis can be viewed as a two‐stage process in which congestus clouds have a large dynamical and thermodynamical contribution at early stages.
    Description: German Research Council (Deutsche Forschungsgemeinschaft) http://dx.doi.org/10.13039/501100001659
    Keywords: 551.5 ; convection ; cyclogenesis ; hurricane ; tropical cyclone
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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
    Details
    Publication Date: 2021-07-01
    Description: 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).
    Description: Crystal structures of a GH20 β‐N‐acetylglucosaminidase from V. campbellii reveal substrate specificity in chitin utilization.
    Keywords: 577.14 ; GH20 β‐N‐acetylglucosaminidase ; chitin recycling ; Vibrio spp ; marine bacteria
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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
    Details
    Publication Date: 2021-09-29
    Description: 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.
    Description: 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
    Keywords: 548 ; X‐ray free‐electron lasers ; X‐ray spectroscopy ; bent crystals ; diamond crystal optics ; femtosecond X‐ray diffraction
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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
    Details
    Publication Date: 2021-09-29
    Description: 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.
    Description: 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.
    Keywords: 548 ; TOF‐SANS ; incoherent neutron scattering ; inelastic neutron scattering ; hydrocarbon systems
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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
    Publication Date: 2021-09-29
    Description: 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.
    Description: 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
    Keywords: 548 ; crystal growth ; optical materials ; phase diagrams ; melting points ; rare earth sesquioxides
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    Tillage erosion as an important driver of in‐field biomass patterns in an intensively used hummocky landscape (2021)
    John Wiley & Sons, Ltd. | Chichester, UK
    Details
    Publication Date: 2021-10-06
    Description: Tillage erosion causes substantial soil redistribution that can exceed water erosion especially in hummocky landscapes under highly mechanized large field agriculture. Consequently, truncated soil profiles can be found on hill shoulders and top slopes, whereas colluvial material is accumulated at footslopes, in depressions, and along downslope field borders. We tested the hypothesis that soil erosion substantially affects in‐field patterns of the enhanced vegetation index (EVI) of different crop types on landscape scale. The interrelation between the EVI (RAPIDEYE satellite data; 5 m spatial resolution) as a proxy for crop biomass and modeled total soil erosion (tillage and water erosion modeled using SPEROS‐C) was analyzed for the Quillow catchment (size: 196 km2) in Northeast Germany in a wet versus normal year for four crop types (winter wheat, maize, winter rapeseed, winter barley). Our findings clearly indicate that eroded areas had the lowest EVI values, while the highest EVI values were found in depositional areas. The differences in the EVI between erosional and depositional sites are more pronounced in the analyzed normal year. The net effect of total erosion on the EVI compared to areas without pronounced erosion or deposition ranged from −10.2% for maize in the normal year to +3.7% for winter barley in the wet year. Tillage erosion has been identified as an important driver of soil degradation affecting in‐field crop biomass patterns in a hummocky ground moraine landscape. While soil erosion estimates are to be made, more attention should be given toward tillage erosion.
    Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Keywords: 631.4 ; agroscapelab Quillow ; crop biomass patterns ; EVI ; remote sensing ; tillage erosion
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    Respiratory and swimming movements in the cephalopod Cranchia scabra (1962)
    Nature Publishing Group
    In:  Nature, 196 (4852). pp. 351-352.
    Details
    Publication Date: 2020-09-09
    Type: Article , PeerReviewed
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    Relative departures in July temperatures in northern Canada for the past 6,000 yr (1981)
    Nature Publishing Group
    In:  Nature, 289 (5794). pp. 164-167.
    Details
    Publication Date: 2016-04-11
    Description: There has been concern about recent temperature trends and the future effects of CO2 concentrations in the atmosphere1,2; but instrumental records only cover a few decades to a few centuries and it is essential that proxy data sources, such as pollen spectra from peats and lake sediments, be carefully interpreted as climate records. Several workers have shown statistically significant associations between the modern pollen rain and climatic parameters, an approach that by-passes the recognition of pollen/vegetation units. Statistically defined equations that associate abiotic and biotic elements are called transfer functions. We report here on the application of transfer function equations to nine middle and late Holocene peat and lake sediment sequences from northern Canada (Fig. 1).
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    Particulate organic carbon flux in the oceans-surface productivity and oxygen utilization (1980)
    Nature Publishing Group
    In:  Nature, 288 (5788). pp. 260-263.
    Details
    Publication Date: 2016-03-01
    Description: Organic detritus passing from the sea surface through the water column to the sea floor controls nutrient regeneration, fuels benthic life and affects burial of organic carbon in the sediment record. Particle trap systems have enabled the first quantification of this important process. The results suggest that the dominant mechanism of vertical transport is by rapid settling of rare large particles, most likely of faecal pellets or marine snow of the order of 〉200 μm in diameter, whereas the more frequent small particles have an insignificant role in vertical mass flux4–6. The ultimate source of organic detritus is biological production in surface waters of the oceans. I determine here an empirical relationship that predicts organic carbon flux at any depth in the oceans below the base of the euphotic zone as a function of the mean net primary production rate at the surface and depth-dependent consumption. Such a relationship aids in estimating rates of decay of organic matter in the water column, benthic and water column respiration of oxygen in the deep sea and burial of organic carbon in the sediment record.
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    Habitat Selection and Life Cycle Characteristics of Five Species of the Amphipod Genus Gammarus in the Baltic (1981)
    Wiley-Blackwell
    In:  Oikos, 37 (2). p. 173.
    Details
    Publication Date: 2015-10-06
    Type: Article , PeerReviewed
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    Speed of sound in sea water as a function of temperature, pressure, and salinity (1960)
    American Institute of Physics
    In:  Journal of the Acoustical Society of America, 32 (6). pp. 641-644.
    Details
    Publication Date: 2020-07-16
    Description: Tables for the speed of sound in sea water are presented. These tables have been prepared from an empirical formula which was derived to fit measured sound‐speed data obtained over the temperature range −3°C to 30°C, the pressure range 1.033 kg/cm2 to 1000 kg/cm2, and the salinity range 33‰ to 37‰. The discrepancy of −3.0 m/sec found by Del Grosso at 1 atm., as compared to the tables of Kuwahara, is substantiated. In addition, the pressure coefficient of sound speed observed in the present work differs from that predicted by Kuwahara.
    Type: Article , PeerReviewed
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    Meandering of the subtropical front south-east of the Azores (1982)
    Nature Publishing Group
    In:  Nature, 300 (5889). pp. 245-246.
    Details
    Publication Date: 2018-03-08
    Description: A subtropical front was observed in the area south and southeast of the Azores during cruises of FS Meteor and FS Poseidon in early 1982. The front has a basically west–east extension, with considerable meandering observed. Meso-scale eddies are found on both sides. The overall flow pattern corresponds to earlier results on geopotential differences in the upper northeast Atlantic, but the baroclinic transport of the order of 107 m3 s−1 is found to be concentrated in a 60-km wide jet. We suggest here that the current band is part of the gyre circulation, resulting from a branching of the North Atlantic Current.
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  • 70
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    Fluxes of biogenic components from sediment trap deployment in circumpolar waters of the Drake Passage (1982)
    Nature Publishing Group
    In:  Nature, 299 (5879). pp. 145-147.
    Details
    Publication Date: 2019-01-21
    Description: Circumpolar surface waters dominate the circulation of the Southern Ocean and sustain one of the ocean's largest standing stocks of biomass thereby producing a significant output of biogenic components, mainly diatoms, to the bottom sediments. Generally transit of biogenic matter from the sea surface to the sea floor affects nutrient regeneration fuels benthic life and transfers signals to the sediment record1–5. Reliable quantification of the relationship between biological production, fractionation of skeletal and tissue components and bottom sediment accumulation depends on direct vertical flux measurements from sediment trap deployments6–9, which have proved to be most scientifically productive10–13. We now present data on vertical mass fluxes from the Southern Ocean and evidence for strong biogeochemical fractionation between organic carbon-, nitrogen- and phosphorus-containing compounds, siliceous and calcareous skeletal remains, and refractory aluminosilicates.
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    Glacial and interglacial wind regimes over the eastern subtropical Atlantic and North-West Africa (1981)
    Nature Publishing Group
    In:  Nature, 293 (5829). pp. 193-196.
    Details
    Publication Date: 2016-09-02
    Description: Analysis of aeolo-marine dust deposits in the subtropical eastern Atlantic enables the strength of the major wind patterns during the late Quaternary to be evaluated and gives an insight into the climate of North Africa.
    Type: Article , PeerReviewed
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    The first fossil cephalopod statoliths to be described from Europe (1980)
    Nature Publishing Group
    In:  Nature, 287 (5783). pp. 628-630.
    Details
    Publication Date: 2016-11-15
    Description: Statoliths of cephalopods are small, hard calcareous stones which lie within the cartilaginous skulls of octopods, sepioids and teuthoids1. Fossil statoliths, clearly belonging to genera which are alive today, have previously been described from 11 Cenozoic deposits spanning from the Eocene to the Pleistocene in North America2–5. Such statoliths are of particular interest because they provide a means of studying the evolution of living cephalopod groups which have no calcareous shells, including the cosmopolitan and numerous teuthoids and octopods. Here, the first cephalopod statoliths to be recognized in European deposits are described and identified as Loligo sp. They are compared with the North American fossil Loligo species and statoliths removed from the two living Loligo species of Europe.
    Type: Article , PeerReviewed
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  • 73
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    Mantle plume noble gas component in glassy basalts from Reykjanes Ridge (1983)
    Nature Publishing Group
    In:  Nature, 305 (5933). pp. 403-407.
    Details
    Publication Date: 2016-11-23
    Description: Basalts from the Reykjanes Ridge contain noble gases delivered from the non-degassed lower mantle by the Iceland plume. These lower mantle gases are thought to be a mixture of planetary and solar components, as would be expected if the Earth accreted from fine silicate particles.
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  • 74
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    Optimum frequencies for noise‐limited active sonar detection (1981)
    American Institute of Physics
    In:  The Journal of the Acoustical Society of America, 70 (5). pp. 1336-1338.
    Details
    Publication Date: 2020-05-11
    Description: The curves of optimum frequencies versus maximum range for active sonar detection under specific sets of assumptions are presented for the more recent expressions for attenuation given by Lovett [J. Acoust. Soc. Am. 58, 620–625 (1975)] for the eastern North Pacific and Thorp [J. Acoust. Soc. Am. 42, 270 (1967)] for the western North Atlantic as corrected at low frequencies by Kibblewhite et al. [J. Acoust. Soc. Am. 60, 1040–1047 (1976)].
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  • 75
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    Giant squids may die when exposed to warm water currents (1983)
    Nature Publishing Group
    In:  Nature, 303 (5916). pp. 422-423.
    Details
    Publication Date: 2019-04-16
    Description: Strandings of the giant squid, Architeuthis monachus (Steen-strup), have always stirred attention because of the rarity and enormous size of these cephalopods. These animals have never been observed in their natural habitat and little is known about their physiology and ecology. Stranding of giant squids in Newfoundland waters has been correlated with the inflow of warm water, suggesting that increased temperature may be causing their death1. Squids have also been carried to the Norwegian coast with the warm North Atlantic current2 and on 23 August 1982 a live specimen was caught off Radöy near Bergen, Norway (Fig. 1). This catch gave an unprecedented opportunity to study the effects of temperature on the oxygen binding properties of blood from the giant squid. The present finding of an excess of a fourfold decrease in O2 affinity when temperature is increased from 6.4 to 15°C strongly suggests that giant squids may suffocate from arterial desaturation when increased ambient temperatures are experierced.
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  • 76
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    Oceanic Fracture Zones (1984)
    Nature Publishing Group
    Details
    Publication Date: 2024-06-06
    Type: Article , PeerReviewed
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