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  • 548  (13)
  • climate change  (8)
  • English  (21)
  • Russian
  • 2020-2022  (21)
  • 1940-1944
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  • 1
    Publication Date: 2021-04-14
    Description: Pyrroloquinoline quinone (PQQ) is an important cofactor of calcium‐ and lanthanide‐dependent alcohol dehydrogenases, and has been known for over 30 years. Crystal structures of Ca–MDH enzymes (MDH is methanol dehydrogenase) have been known for some time; however, crystal structures of PQQ with biorelevant metal ions have been lacking in the literature for decades. We report here the first crystal structure analysis of a Ca–PQQ complex outside the protein environment, namely, poly[[undecaaquabis(μ‐4,5‐dioxo‐4,5‐dihydro‐1H‐pyrrolo[2,3‐f]quinoline‐2,7,9‐tricarboxylato)tricalcium(II)] dihydrate], {[Ca3(C14H3N2O8)2(H2O)11]·2H2O}n. The complex crystallized as Ca3PQQ2·13H2O with Ca2+ in three different positions and PQQ3−, including an extensive hydrogen‐bond network. Similarities and differences to the recently reported structure with biorelevant europium (Eu2PQQ2) are discussed.
    Description: Pyrroloquinoline quinone (PQQ) is an important cofactor of calcium‐ and lanthanide‐dependent alcohol dehydrogenases. The crystal structure of a Ca–PQQ complex (Ca3PQQ2·13H2O) is reported for the first time outside a protein environment. image
    Description: research
    Keywords: 548 ; pyrroloquinoline quinone ; calcium ; PQQ ; methanol dehydrogenase ; crystal structure ; FID-GEO-DE-7
    Language: English
    Type: article , publishedVersion
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  • 2
    Publication Date: 2021-08-10
    Description: During evaporation of natural and synthetic K–Mg–Cl brines, the formation of almost square plate-like crystals of potassium carnallite (potassium chloride magnesium dichloride hexahydrate) was observed. A single-crystal structure analysis revealed a monoclinic cell [a = 9.251 (2), b = 9.516 (2), c = 13.217 (4) Å, β = 90.06 (2)° and space group C2/c]. The structure is isomorphous with other carnallite-type compounds, such as NH4Cl·MgCl2·6H2O. Until now, natural and synthetic carnallite, KCl·MgCl2·6H2O, was only known in its orthorhombic form [a = 16.0780 (3), b = 22.3850 (5), c = 9.5422 (2) Å and space group Pnna].
    Keywords: 548 ; crystallization ; metastable ; monoclinic ; potassium carnallite ; crystal structure ; potash ; fertilizer
    Language: English
    Type: article
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  • 3
    Publication Date: 2021-07-23
    Description: MgCO3·MgCl2·7H2O is the only known neutral magnesium carbonate containing chloride ions at ambient conditions. According to the literature, only small and twinned crystals of this double salt could be synthesised in a concentrated solution of MgCl2. For the crystal structure solution, single-crystal diffraction was carried out at a synchrotron radiation source. The monoclinic crystal structure (space group Cc) exhibits double chains of MgO octahedra linked by corners, connected by carbonate units and water molecules. The chloride ions are positioned between these double chains parallel to the (100) plane. Dry MgCO3·MgCl2·7H2O decomposes in the air to chlorartinite, Mg2(OH)Cl(CO3)·nH2O (n = 2 or 3). This work includes an extensive characterization of the title compound by powder X-ray diffraction, thermal analysis, SEM and vibrational spectroscopy.
    Keywords: 548 ; magnesium ; carbonate ; chloride ; hydrate ; synchrotron ; twinning ; crystal structure
    Language: English
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  • 4
    Publication Date: 2021-07-24
    Description: Relativistic electron diffraction depends on linear and quadratic terms in the electric potential, the latter being neglected in the frequently used relativistically corrected Schrödinger equation. The quadratic electric potential term modifies atomic scattering amplitudes in particular for large-angle scattering and backscattering. The respective correction increases with increasing scattering angle, increasing atomic number and increasing kinetic energy. Conventional tabulations for electron scattering and its large-angle extrapolations can be amended in closed form by a universal correction based on the screened Coulomb potential squared.
    Keywords: 548 ; electron diffraction ; atomic scattering factors ; relativity theory ; Schrödinger equation
    Language: English
    Type: article
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  • 5
    Publication Date: 2021-09-27
    Description: The magnitudes of river floods in Europe have been observed to change, but their alignment with changes in the spatial coverage or extent of individual floods has not been clear. We analyze flood magnitudes and extents for 3,872 hydrometric stations across Europe over the past five decades and classify each flood based on antecedent weather conditions. We find positive correlations between flood magnitudes and extents for 95% of the stations. In central Europe and the British Isles, the association of increasing trends in magnitudes and extents is due to a magnitude-extent correlation of precipitation and soil moisture along with a shift in the flood generating processes. The alignment of trends in flood magnitudes and extents highlights the increasing importance of transnational flood risk management.
    Keywords: 551.48 ; flood ; synchrony ; magnitude ; climate change ; classification ; spatial statistics
    Language: English
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  • 6
    Publication Date: 2021-09-27
    Description: It is shown that it is possible to perform combined X-ray and neutron single-crystal studies in the same diamond anvil cell (DAC). A modified Merrill–Bassett DAC equipped with an inflatable membrane filled with He gas has been developed. It can be used on laboratory X-ray and synchrotron diffractometers as well as on neutron instruments. The data processing procedures and a joint structural refinement of the high-pressure synchrotron and neutron single-crystal data are presented and discussed for the first time.
    Keywords: 548 ; single-crystal X-ray diffraction ; single-crystal neutron diffraction ; high pressure ; diamond anvil cells
    Language: English
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  • 7
    Publication Date: 2021-09-27
    Description: White-beam X-ray topography has been performed to provide direct evidence of micro-voids in dislocation-free high-purity germanium single crystals. The voids are visible because of a dynamical diffraction contrast. It is shown that voids occur only in dislocation-free parts of the crystal and do not show up in regions with homogeneous and moderate dislocation density. It is further suggested that the voids originate from clustering of vacancies during the growth process. A general method is proposed to verify the presence of voids for any crystalline material of high structural perfection.
    Keywords: 548 ; X-ray topography ; dynamical theory ; high-purity germanium ; vacancies ; voids ; dislocation density ; diffraction contrast
    Language: English
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  • 8
    Publication Date: 2021-10-07
    Description: High-quality single-crystal X-ray diffraction measurements are a prerequisite for obtaining precise and reliable structure data and electron densities. The single crystal should therefore fulfill several conditions, of which a regular defined shape is of particularly high importance for compounds consisting of heavy elements with high X-ray absorption coefficients. The absorption of X-rays passing through a 50 µm-thick LiNbO3 crystal can reduce the transmission of Mo Kα radiation by several tens of percent, which makes an absorption correction of the reflection intensities necessary. In order to reduce ambiguities concerning the shape of a crystal, used for the necessary absorption correction, a method for preparation of regularly shaped single crystals out of large samples is presented and evaluated. This method utilizes a focused ion beam to cut crystals with defined size and shape reproducibly and carefully without splintering. For evaluation, a single-crystal X-ray diffraction study using a laboratory diffractometer is presented, comparing differently prepared LiNbO3 crystals originating from the same macroscopic crystal plate. Results of the data reduction, structure refinement and electron density reconstruction indicate qualitatively similar values for all prepared crystals. Thus, the different preparation techniques have a smaller impact than expected. However, the atomic coordinates, electron densities and atomic charges are supposed to be more reliable since the focused-ion-beam-prepared crystal exhibits the smallest extinction influences. This preparation technique is especially recommended for susceptible samples, for cases where a minimal invasive preparation procedure is needed, and for the preparation of crystals from specific areas, complex material architectures and materials that cannot be prepared with common methods (breaking or grinding).
    Keywords: 548 ; X-ray diffraction ; sample preparation ; focused ion beams
    Language: English
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  • 9
    Publication Date: 2021-10-15
    Description: Wetlands such as bogs, swamps, or freshwater marshes are hotspots of biodiversity. For 5.1 million km2 of inland wetlands, the dynamics of area and water storage, which strongly impact biodiversity and ecosystem services, were simulated using the global hydrological model WaterGAP. For the first time, the impacts of both human water use and man-made reservoirs (WUR) and future climate change (CC) on wetlands around the globe were quantified. WUR impacts are concentrated in arid/semiarid regions, where WUR decreased mean wetland water storage by more than 5% on 8.2% of the mean wetland area during 1986–2005 (Am), with highest decreases in groundwater depletion area. Using output of three climate models, CC impacts on wetlands were quantified, distinguishing unavoidable impacts [i.e., at 2 °C global warming (GW)] from avoidable impacts (difference between 3 °C and 2 °C impacts). Even unavoidable CC impacts are projected to be much larger than WUR impacts, also in arid/semiarid regions. On most wetland area with reliable estimates, avoidable CC impacts are more than twice as large as unavoidable impacts. In case of 2 °C GW, half of Am is estimated to be unaffected by mean storage changes of more than 5%, but only one third in case of 3 °C GW. Temporal variability of water storage will increase for most wetlands. Wetlands in dry regions will be affected the most, particularly by water storage decreases in the dry season. Different from wealthier countries, low-income countries will dominantly suffer from a decrease in wetland water storage due to CC.
    Keywords: 333.7 ; climate change ; water storage ; water use ; wetland ; reservoirs ; global
    Language: English
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  • 10
    Publication Date: 2021-10-15
    Description: Entangled embedded periodic nets and crystal frameworks are defined, along with their dimension type, homogeneity type, adjacency depth and periodic isotopy type. Periodic isotopy classifications are obtained for various families of embedded nets with small quotient graphs. The 25 periodic isotopy classes of depth-1 embedded nets with a single-vertex quotient graph are enumerated. Additionally, a classification is given of embeddings of n-fold copies of pcu with all connected components in a parallel orientation and n vertices in a repeat unit, as well as demonstrations of their maximal symmetry periodic isotopes. The methodology of linear graph knots on the flat 3-torus [0,1)3 is introduced. These graph knots, with linear edges, are spatial embeddings of the labelled quotient graphs of an embedded net which are associated with its periodicity bases.
    Keywords: 548 ; periodic nets ; embedded nets ; coordination polymers ; isotopy types ; crystallographic frameworks
    Language: English
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  • 11
    Publication Date: 2021-10-12
    Description: Recent evidence shows that wind-driven ocean currents, like the western boundary currents, are strongly affected by global warming. However, due to insufficient observations both on temporal and spatial scales, the impact of climate change on large-scale ocean gyres is still not clear. Here, based on satellite observations of sea surface height and sea surface temperature, we find a consistent poleward shift of the major ocean gyres. Due to strong natural variability, most of the observed ocean gyre shifts are not statistically significant, implying that natural variations may contribute to the observed trends. However, climate model simulations forced with increasing greenhouse gases suggest that the observed shift is most likely to be a response of global warming. The displacement of ocean gyres, which is coupled with the poleward shift of extratropical atmospheric circulation, has broad impacts on ocean heat transport, regional sea level rise, and coastal ocean circulation.
    Keywords: 551.46 ; ocean gyre ; climate change ; poleward shift ; global warming ; ocean circulation ; sea level rise
    Language: English
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  • 12
    Publication Date: 2021-10-12
    Description: Crystallographic textures, as they develop for example during cold forming, can have a significant influence on the mechanical properties of metals, such as plastic anisotropy. Textures are typically characterized by a non-uniform distribution of crystallographic orientations that can be measured by diffraction experiments like electron backscatter diffraction (EBSD). Such experimental data usually contain a large number of data points, which must be significantly reduced to be used for numerical modeling. However, the challenge in such data reduction is to preserve the important characteristics of the experimental data, while reducing the volume and preserving the computational efficiency of the numerical model. For example, in micromechanical modeling, representative volume elements (RVEs) of the real microstructure are generated and the mechanical properties of these RVEs are studied by the crystal plasticity finite element method. In this work, a new method is developed for extracting a reduced set of orientations from EBSD data containing a large number of orientations. This approach is based on the established integer approximation method and it minimizes its shortcomings. Furthermore, the L1 norm is applied as an error function; this is commonly used in texture analysis for quantitative assessment of the degree of approximation and can be used to control the convergence behavior. The method is tested on four experimental data sets to demonstrate its capabilities. This new method for the purposeful reduction of a set of orientations into equally weighted orientations is not only suitable for numerical simulation but also shows improvement in results in comparison with other available methods.
    Keywords: 548 ; texture reconstruction ; integer approximation ; crystal plasticity ; micromechanical modeling
    Language: English
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  • 13
    Publication Date: 2021-10-13
    Description: The crystal structure of the mineral malayaite has been studied by single-crystal X-ray diffraction at a temperature of 20 K and by calculation of its phonon dispersion using density functional perturbation theory. The X-ray diffraction data show first-order satellite diffraction maxima at positions q = 0.2606 (8)b*, that are absent at room temperature. The computed phonon dispersion indicates unstable modes associated with dynamic displacements of the Ca atoms. The largest-frequency modulus of these phonon instabilities is located close to a wavevector of q = 0.3b*. These results indicate that the malayaite crystal structure is incommensurately modulated by static displacement of the Ca atoms at low temperatures, caused by the softening of an optic phonon with Bg symmetry.
    Keywords: 548 ; modulation ; optic phonon ; titanite ; satellite reflections ; DFPT
    Language: English
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  • 14
    Publication Date: 2021-10-13
    Description: The generalized Darwin–Hamilton equations [Wuttke (2014). Acta Cryst. A70, 429–440] describe multiple Bragg reflection from a thick, ideally imperfect crystal. These equations are simplified by making full use of energy conservation, and it is demonstrated that the conventional two-ray Darwin–Hamilton equations are obtained as a first-order approximation. Then an efficient numeric solution method is presented, based on a transfer matrix for discretized directional distribution functions and on spectral collocation in the depth coordinate. Example solutions illustrate the orientational spread of multiply reflected rays and the distortion of rocking curves, especially if the detector only covers a finite solid angle.
    Keywords: 548 ; mosaic crystals ; multiple scattering ; Darwin–Hamilton equations ; spectral collocation
    Language: English
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  • 15
    Publication Date: 2021-09-24
    Description: During investigations of the formation of hydrated magnesium carbonates, a sample of the previously unknown magnesium carbonate hexahydrate (MgCO3·6H2O) was synthesized in an aqueous solution at 273.15 K. The crystal structure consists of edge-linked isolated pairs of Mg(CO3)(H2O)4 octahedra and noncoordinating water molecules, and exhibits similarities to NiCO3·5.5H2O (hellyerite). The recorded X-ray diffraction pattern and the Raman spectra confirmed the formation of a new phase and its transformation to magnesium carbonate trihydrate (MgCO3·3H2O) at room temperature.
    Keywords: 548 ; magnesium ; carbonate ; low-temperature hydrate ; Raman spectroscopy ; crystal structure
    Language: English
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  • 16
    Publication Date: 2021-09-24
    Description: Meteorological droughts have large impacts on society and the environment. A better understanding and quantification of their occurrences can be highly relevant for the development of proper climate change mitigation, adaptation and resilience strategies. Here we examine meteorological droughts from observed data covering the 1971–2000 period for the Fulda catchment in Germany by means of the Standardized Precipitation Index. The joint dependency of drought duration and severity is modelled by a copula function, which relates their univariate distributions in a functional relationship. Recurrence intervals are further calculated as a function of the joint relationship and univariate marginals. Future projections are investigated in which downscaled EURO-CORDEX Regional Climate Model (RCM) projections for the period 2021–2050 are used together with the three Representative Concentration Pathways (RCP) 2.6, 4.5, and 8.5, in order to analyse and compare future joint patterns of duration and severity of events. We find that drought duration and severity present a clear interdependency supporting the choice of a bivariate model. Results suggest substantial differences in the future joint relationship duration–severity. Depending on the RCM and RCP, drought patterns show different magnitude of changes in the future. The projected changes are different for the different returns periods. RCP8.5 shows more severe events and longer drought durations than RCP2.6 and RCP4.5. The uncertainties of the projected patterns also depend on the RCP and RCM and are larger for higher return periods.
    Keywords: 551.6 ; climate change ; copulas ; drought duration and severity ; drought events ; extremes ; Fulda catchment ; Standardized Precipitation Index
    Language: English
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  • 17
    Publication Date: 2021-09-06
    Description: Abstract Global climate models provide only partial information on local-scale phenomenon, such as precipitation, primarily due to their coarse resolution. In this study, statistical downscaling algorithms, based on both weather regimes and past analogues, are operated for 18 Israeli rain gauges with an altitude ranging between −200 and ~1,000 m above sea level (ASL). To project seasonal precipitation over Israel and its hydrologic basins, the algorithms are applied to six Coupled Model Inter-comparison Project Phase 5 (CMIP5) models for the end of the 21st century, according to the RCP4.5 and RCP8.5 scenarios. The downscaled models can capture quite well the seasonal precipitation distribution, though with underestimation in winter and overestimation in spring. All models display a significant reduction of seasonal precipitation for the 21st century according to both scenarios. The winter reductions for the end of the century and the RCP8.5 scenario are found to be ~22 and ~37% according to the weather regimes and the analogues downscaling methods, respectively. Spring reductions are found to be ~10–20% larger than winter reductions. It is shown that the projected reduction results from a decrease in the frequency of the rain-bearing systems, as well as a decrease in the average daily precipitation intensity. The areas with the largest reductions in seasonal precipitation are found over the central mountains, the Mediterranean coastal area, and the Sea of Galilee hydrologic basins, which are the main fresh-water aquifers and reservoirs of Israel. The statistical downscaling methods applied in this study can be easily transferred to other regions where long-term data sets of observed precipitation are available. This study and others may serve as a basis for priority and policy setting toward better climate adaptation with associated uncertainties related to the methods used and nonstationary of the climate system.
    Keywords: 551.6 ; analogues downscaling ; climate change ; CMIP5 predictions ; Eastern Mediterranean ; seasonal precipitation ; synoptic classification ; weather regimes
    Language: English
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  • 18
    Publication Date: 2021-10-06
    Description: Climate change is expected to enhance the hydrological cycle in northern latitudes reducing the salinity in the Baltic Sea, a land-locked marginal sea with a large catchment area located in northern Europe. With the help of ocean simulations forced by historical atmospheric and hydrological reconstructions and local observations, we analyzed long-term changes in the sea surface salinity of the Baltic Sea as well as its latitudinal gradient. The variability of both is dominated by multidecadal oscillations with a period of about 30 years, while both atmospheric variables, wind and river runoff, contribute to this variability. Centennial changes show a statistically significant positive trend in the North-South gradient of sea surface salinity for 1900–2008. This change is mainly attributed to increased river runoff from the northernmost catchment indicating a footprint of the anthropogenic impact on salinity with consequences for the marine ecosystem and species distributions.
    Keywords: 551.46 ; Baltic Sea ; salinity ; river runoff ; climate change
    Language: English
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  • 19
    Publication Date: 2021-12-03
    Description: In recent years, X-ray speckle-tracking techniques have emerged as viable tools for wavefront metrology and sample imaging applications. These methods are based on the measurement of near-field images. Thanks to their simple experimental setup, high angular sensitivity and compatibility with low-coherence sources, these methods have been actively developed for use with synchrotron and laboratory light sources. Not only do speckle-tracking techniques give the potential for high-resolution imaging, but they also provide rapid and robust characterization of aberrations of X-ray optical elements, focal spot profiles, and sample position and transmission properties. In order to realize these capabilities, software implementations are required that are equally rapid and robust. To address this need, a software suite has been developed for the ptychographic X-ray speckle-tracking technique, an X-ray speckle-based method suitable for highly divergent wavefields. The software suite is written in Python 3, with an OpenCL back end for GPU and multi-CPU core processing. It is accessible as a Python module, through the command line or through a graphical user interface, and is available as source code under Version 3 or later of the GNU General Public License.
    Keywords: 548 ; software ; wavefront metrology ; speckle tracking ; ptychography ; X-ray projection imaging
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  • 20
    Publication Date: 2021-10-25
    Description: Ocean heat transport is often thought to play a secondary role for Arctic surface warming in part because warm water which flows northward is prevented from reaching the surface by a cold and stable halocline layer. However, recent observations in various regions indicate that occasionally, warm water is found directly below the surface mixed layer. Here we investigate Arctic Ocean surface energy fluxes and the cold halocline layer in climate model simulations from the Coupled Model Intercomparison Project Phase 5. An ensemble of 15 models shows decreased sea ice formation and increased ocean energy release during fall, winter, and spring for a high-emission future scenario. Along the main pathways for warm water advection, this increased energy release is not locally balanced by increased Arctic Ocean energy uptake in summer. Because during Arctic winter, the ocean mixed layer is mainly heated from below, we analyze changes of the cold halocline layer in the monthly mean Coupled Model Intercomparison Project Phase 5 data. Fresh water acts to stabilize the upper ocean as expected based on previous studies. We find that in spite of this stabilizing effect, periods in which warm water is found directly or almost directly below the mixed layer and which occur mainly in winter and spring become more frequent in high-emission future scenario simulations, especially along the main pathways for warm water advection. This could reduce sea ice formation and surface albedo.
    Keywords: 551.46 ; 551.6 ; Arctic ; climate change ; cold halocline ; climate modeling
    Language: English
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  • 21
    Publication Date: 2021-10-25
    Description: Corporate carbon performance (CCP) has become a central topic in political, financial, and academic domains. At the same time, several characteristics of CCP data, including comparability and consistency, remain unresolved. The literature has extensively covered issues regarding the comparability of CCP data from a firm-internal perspective. However, it has not yet examined the consistency of CCP data between third-party data providers. This article investigates the degree of CCP data consistency between third-party providers according to three dimensions: scope (i.e., direct and indirect emissions), scheme (i.e., mandatory and voluntary reporting schemes), and source (i.e., data stemming from corporate reports and from third-party estimation methods). The results reveal that data on direct emissions are more consistent than data on indirect emissions, and they are especially inconsistent for Scope 3. Second, mandatory and voluntary reporting schemes do not substantially improve the consistency of CCP data, which is surprising. Third, third-party estimations are less consistent as compared to data stemming directly from corporate reports; however, the combination of Scopes 1 and 2 third-party estimated data raises consistency levels. On the basis of these results, we conclude the following key implications: academic researchers must be mindful of the consistency of CCP data, because it can significantly affect empirical results, corporate management should avoid situations where different CCP data are communicated externally, investors should engage firms to follow a standardized approach, data providers should increase the transparency about their estimation methods, and policy makers need to be aware of the importance of a sound and standardized methodology to determine CCP.
    Keywords: 304.2 ; climate change ; corporate carbon performance ; data consistency ; estimation method ; industrial ecology ; third-party provider
    Language: English
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