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  • Molecular Diversity Preservation International  (223,279)
  • Blackwell Publishing Ltd
  • International Union of Crystallography
  • 2020-2022  (223,329)
  • 2000-2004  (31,945)
  • 1925-1929
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  • 1
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    Evaluating learning spaces in flood risk management in Germany: Lessons for governance research (2021)
    Blackwell Publishing Ltd | Oxford, UK
    Details
    Publication Date: 2021-06-28
    Description: Efforts to collaboratively manage the risk of flooding are ultimately based on individuals learning about risks, the decision process, and the effectiveness of decisions made in prior situations. This article argues that much can be learned about a governance setting by explicitly evaluating the relationships through which influential individuals and their immediate contacts receive and send information to one another. We define these individuals as “brokers,” and the networks that emerge from their interactions as “learning spaces.” The aim of this article is to develop strategies to identify and evaluate the properties of a broker's learning space that are indicative of a collaborative flood risk management arrangement. The first part of this article introduces a set of indicators, and presents strategies to employ this list so as to systematically identify brokers, and compare their learning spaces. The second part outlines the lessons from an evaluation that explored cases in two distinct flood risk management settings in Germany. The results show differences in the observed brokers' learning spaces. The contacts and interactions of the broker in Baden‐Württemberg imply a collaborative setting. In contrast, learning space of the broker in North Rhine‐Westphalia lacks the same level of diversity and polycentricity.
    Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Description: MWK Baden‐Württemberg
    Keywords: 333.91 ; brokerage ; collaborative water governance ; comanagement ; comparative analysis ; social networks
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  • 2
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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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  • 3
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    Cation distribution in Cu2ZnSnSe4, Cu2FeSnS4 and Cu2ZnSiSe4 by multiple‐edge anomalous diffraction (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    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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  • 4
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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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  • 5
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    Determining paracrystallinity in mixed‐tacticity polyhydroxybutyrates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    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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  • 6
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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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  • 7
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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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  • 8
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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
    Details
    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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  • 9
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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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  • 10
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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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  • 11
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    ROBL‐II at ESRF: a synchrotron toolbox for actinide research (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    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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  • 12
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    ATSAS 3.0: expanded functionality and new tools for small‐angle scattering data analysis (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    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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  • 13
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    Synthetic resampling strategies and machine learning for digital soil mapping in Iran (2021)
    Blackwell Publishing Ltd | Oxford, UK
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    Publication Date: 2021-07-04
    Description: Most common machine learning (ML) algorithms usually work well on balanced training sets, that is, datasets in which all classes are approximately represented equally. Otherwise, the accuracy estimates may be unreliable and classes with only a few values are often misclassified or neglected. This is known as a class imbalance problem in machine learning and datasets that do not meet this criterion are referred to as imbalanced data. Most datasets of soil classes are, therefore, imbalanced data. One of our main objectives is to compare eight resampling strategies that have been developed to counteract the imbalanced data problem. We compared the performance of five of the most common ML algorithms with the resampling approaches. The highest increase in prediction accuracy was achieved with SMOTE (the synthetic minority oversampling technique). In comparison to the baseline prediction on the original dataset, we achieved an increase of about 10, 20 and 10% in the overall accuracy, kappa index and F‐score, respectively. Regarding the ML approaches, random forest (RF) showed the best performance with an overall accuracy, kappa index and F‐score of 66, 60 and 57%, respectively. Moreover, the combination of RF and SMOTE improved the accuracy of the individual soil classes, compared to RF trained on the original dataset and allowed better prediction of soil classes with a low number of samples in the corresponding soil profile database, in our case for Chernozems. Our results show that balancing existing soil legacy data using synthetic sampling strategies can significantly improve the prediction accuracy in digital soil mapping (DSM). Highlights Spatial distribution of soil classes in Iran can be predicted using machine learning (ML) algorithms. The synthetic minority oversampling technique overcomes the drawback of imbalanced and highly biased soil legacy data. When combining a random forest model with synthetic sampling strategies the prediction accuracy of the soil model improves significantly. The resulting new soil map of Iran has a much higher spatial resolution compared to existing maps and displays new soil classes that have not yet been mapped in Iran.
    Description: Alexander von Humboldt‐Stiftung http://dx.doi.org/10.13039/100005156
    Description: German Research Foundation http://dx.doi.org/10.13039/501100001659
    Description: Soil and Water Research Institute, Agricultural Research, Education and Extension Organization, Karaj, Iran
    Keywords: 631.4 ; covariates ; imbalanced data ; machine learning ; random forest ; soil legacy data
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  • 14
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    XGANDALF – extended gradient descent algorithm for lattice finding (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    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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  • 15
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    pinkIndexer – a universal indexer for pink‐beam X‐ray and electron diffraction snapshots (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    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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  • 16
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    Crystal structure of human CRM1, covalently modified by 2‐mercaptoethanol on Cys528, in complex with RanGTP (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    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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  • 17
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    Impact of biochar on nutrient supply, crop yield and microbial respiration on sandy soils of northern Germany (2021)
    Blackwell Publishing Ltd | Oxford, UK
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    Publication Date: 2021-06-16
    Description: The application of biochar to agricultural soils to increase nutrient availability, crop production and carbon sequestration has gained increasing interest but data from field experiments on temperate, marginal soils are still under‐represented. In the current study, biochar, produced from organic residues (digestates) from a biogas plant, was applied with and without digestates at low (3.4 t ha−1) and intermediate (17.1 t ha−1) rates to two acidic and sandy soils in northern Germany that are used for corn (Zea mays L.) production. Soil nutrient availability, crop yields, microbial biomass and carbon dioxide (CO2) emissions from heterotrophic respiration were measured over two consecutive years. The effects of biochar application depended on the intrinsic properties of the two tested soils and the biochar application rates. Although the soils at the fallow site, with initially low nutrient concentrations, showed a significant increase in pH, soil nutrients and crop yield after low biochar application rates, a similar response was found at the cornfield site only after application of substantially larger amounts of biochar. The effect of a single dose of biochar at the beginning of the experiment diminished over time but was still detectable after 2 years. Whereas plant available nutrient concentrations increased after biochar application, the availability of potentially phytotoxic trace elements (Zn, Pb, Cd, Cr) decreased significantly, and although slight increases in microbial biomass carbon and heterotrophic CO2 fluxes were observed after biochar application, they were mostly not significant. The results indicate that the application of relatively small amounts of biochar could have positive effects on plant available nutrients and crop yields of marginal arable soils and may decrease the need for mineral fertilizers while simultaneously increasing the sequestration of soil organic carbon. Highlights A low rate of biochar increased plant available nutrients and crop yield on marginal soils. Biochar application reduced the availability of potentially harmful trace elements. Heterotrophic respiration showed no clear response to biochar application. Biochar application may reduce fertilizer need and increase carbon sequestration on marginal soils.
    Description: German Academic Exchange Service http://dx.doi.org/10.13039/501100001655
    Description: Institute Strategic Programme grants, “Soils to Nutrition”
    Keywords: 631.4 ; black carbon ; carbon sequestration ; corn ; digestate ; heterotrophic respiration ; marginal soils ; microbial biomass
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  • 18
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    Staircase array of inclined refractive multi‐lenses for large field of view pixel super‐resolution scanning transmission hard X‐ray microscopy (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    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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  • 19
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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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    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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    Self‐stated recovery from flooding: Empirical results from a survey in Central Vietnam (2021)
    Blackwell Publishing Ltd | Oxford, UK
    Details
    Publication Date: 2021-06-27
    Description: Social inequalities lead to flood resilience inequalities across social groups, a topic that requires improved documentation and understanding. The objective of this paper is to attend to these differences by investigating self‐stated flood recovery across genders in Vietnam as a conceptual replication of earlier results from Germany. This study employs a regression‐based analysis of 1,010 respondents divided between a rural coastal and an urban community in Thua Thien‐Hue province. The results highlight an important set of recovery process‐related variables. The set of relevant variables is similar across genders in terms of inclusion and influence, and includes age, social capital, internal and external support after a flood, perceived severity of previous flood impacts, and the perception of stress‐resilience. However, women were affected more heavily by flooding in terms of longer recovery times, which should be accounted for in risk management. Overall, the studied variables perform similarly in Vietnam and Germany. This study, therefore, conceptually replicates previous results suggesting that women display slightly slower recovery levels as well as that psychological variables influence recovery rates more than adverse flood impacts. This provides an indication of the results' potentially robust nature due to the different socio‐environmental contexts in Germany and Vietnam.
    Keywords: 333.7 ; flood recovery ; resilience ; societal equity ; vulnerability
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  • 22
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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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  • 23
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    The potential of ryegrass as cover crop to reduce soil N2O emissions and increase the population size of denitrifying bacteria (2021)
    Blackwell Publishing Ltd | Oxford, UK
    Details
    Publication Date: 2021-07-05
    Description: Nitrogen (N) fertilization is the major contributor to nitrous oxide (N2O) emissions from agricultural soil, especially in post‐harvest seasons. This study was carried out to investigate whether ryegrass serving as cover crop affects soil N2O emissions and denitrifier community size. A microcosm experiment was conducted with soil planted with perennial ryegrass (Lolium perenne L.) and bare soil, each with four levels of N fertilizer (0, 5, 10 and 20 g N m−2; applied as calcium ammonium nitrate). The closed‐chamber approach was used to measure soil N2O fluxes. Real‐time PCR was used to estimate the biomass of bacteria and fungi and the abundance of genes involved in denitrification in soil. The results showed that the presence of ryegrass decreased the nitrate content in soil. Cumulative N2O emissions of soil with grass were lower than in bare soil at 5 and 10 g N m−2. Fertilization levels did not affect the abundance of soil bacteria and fungi. Soil with grass showed greater abundances of bacteria and fungi, as well as microorganisms carrying narG, napA, nirK, nirS and nosZ clade I genes. It is concluded that ryegrass serving as a cover crop holds the potential to mitigate soil N2O emissions in soils with moderate or high NO3− concentrations. This highlights the importance of cover crops for the reduction of N2O emissions from soil, particularly following N fertilization. Future research should explore the full potential of ryegrass to reduce soil N2O emissions under field conditions as well as in different soils. Highlights This study was to investigate whether ryegrass serving as cover crop affects soil N2O emissions and denitrifier community size; Plant reduced soil N substrates on one side, but their root exudates stimulated denitrification on the other side; N2O emissions were lower in soil with grass than bare soil at medium fertilizer levels, and growing grass stimulated the proliferation of almost all the denitrifying bacteria except nosZ clade II; Ryegrass serving as a cover crop holds the potential to mitigate soil N2O emissions.
    Description: China Scholarship Council http://dx.doi.org/10.13039/501100004543
    Description: The National Science Project for University of Anhui Province
    Keywords: 551.9 ; 631.4 ; denitrification ; perennial ryegrass (Lolium perenne L.) ; soil bacteria ; soil CO2 emissions ; soil N2O emissions
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  • 24
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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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    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
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    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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  • 27
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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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    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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    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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    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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    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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    ogs5py: A Python‐API for the OpenGeoSys 5 Scientific Modeling Package (2021)
    Blackwell Publishing Ltd | Malden, US
    Details
    Publication Date: 2021-07-04
    Description: High‐performance numerical codes are an indispensable tool for hydrogeologists when modeling subsurface flow and transport systems. But as they are written in compiled languages, like C/C++ or Fortran, established software packages are rarely user‐friendly, limiting a wider adoption of such tools. OpenGeoSys (OGS), an open‐source, finite‐element solver for thermo‐hydro‐mechanical–chemical processes in porous and fractured media, is no exception. Graphical user interfaces may increase usability, but do so at a dramatic reduction of flexibility and are difficult or impossible to integrate into a larger workflow. Python offers an optimal trade‐off between these goals by providing a highly flexible, yet comparatively user‐friendly environment for software applications. Hence, we introduce ogs5py, a Python‐API for the OpenGeoSys 5 scientific modeling package. It provides a fully Python‐based representation of an OGS project, a large array of convenience functions for users to interact with OGS and connects OGS to the scientific and computational environment of Python.
    Description: German Federal Environmental Foundation http://dx.doi.org/10.13039/100007636
    Description: Deutsche Forschungsgemeinschaft http://dx.doi.org/10.13039/501100001659
    Keywords: 551.49 ; hydrogeology ; subsurface flow ; modeling ; software
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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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    High‐Resolution Integrated Transport Model for Studying Surface Water–Groundwater Interaction (2021)
    Blackwell Publishing Ltd | Malden, US
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    Publication Date: 2021-06-27
    Description: Transport processes that lead to exchange of mass between surface water and groundwater play a significant role for the ecological functioning of aquatic systems, for hydrological processes and for biogeochemical transformations. In this study, we present a novel integral modeling approach for flow and transport at the sediment–water interface. The model allows us to simultaneously simulate turbulent surface and subsurface flow and transport with the same conceptual approach. For this purpose, a conservative transport equation was implemented to an existing approach that uses an extended version of the Navier–Stokes equations. Based on previous flume studies which investigated the spreading of a dye tracer under neutral, losing and gaining flow conditions the new solver is validated. Tracer distributions of the experiments are in close agreement with the simulations. The simulated flow paths are significantly affected by in‐ and outflowing groundwater flow. The highest velocities within the sediment are found for losing condition, which leads to shorter residence times compared to neutral and gaining conditions. The largest extent of the hyporheic exchange flow is observed under neutral condition. The new solver can be used for further examinations of cases that are not suitable for the conventional coupled models, for example, if Reynolds numbers are larger than 10. Moreover, results gained with the integral solver provide high‐resolution information on pressure and velocity distributions at the rippled streambed, which can be used to improve flow predictions. This includes the extent of hyporheic exchange under varying ambient groundwater flow conditions.
    Description: Technische Universität Berlin, Germany
    Description: German Research Foundation http://dx.doi.org/10.13039/501100001659
    Keywords: 551.4 ; aquatic systems ; sediment-water interface ; transport model
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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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    Iron isotope fractionation in soil and graminaceous crops after 100 years of liming in the long‐term agricultural experimental site at Berlin‐Dahlem, Germany (2021)
    Blackwell Publishing Ltd | Oxford, UK
    Details
    Publication Date: 2021-07-05
    Description: Sustainable arable cropping relies on repeated liming. Yet, the associated increase in soil pH can reduce the availability of iron (Fe) to plants. We hypothesized that repeated liming, but not pedogenic processes such as lessivage (i.e., translocation of clay particles), alters the Fe cycle in Luvisol soil, thereby affecting Fe isotope composition in soils and crops. Hence, we analysed Fe concentrations and isotope compositions in soil profiles and winter rye from the long‐term agricultural experimental site in Berlin‐Dahlem, Germany, where a controlled liming trial with three field replicates per treatment has been conducted on Albic Luvisols since 1923. Heterogeneity in subsoil was observed at this site for Fe concentration but not for Fe isotope composition. Lessivage had not affected Fe isotope composition in the soil profiles. The results also showed that almost 100 years of liming lowered the concentration of the HCl‐extractable Fe that was potentially available for plant uptake in the surface soil (0–15 cm) from 1.03 (standard error (SE) 0.03) to 0.94 (SE 0.01) g kg−1. This HCl‐extractable Fe pool contained isotopically lighter Fe (δ56Fe = −0.05 to −0.29‰) than the bulk soil (δ56Fe = −0.08 to 0.08‰). However, its Fe isotope composition was not altered by the long‐term lime application. Liming resulted in relatively lower Fe concentrations in the roots of winter rye. In addition, liming led to a heavier Fe isotope composition of the whole plants compared with those grown in the non‐limed plots (δ56FeWholePlant_ + Lime = −0.12‰, SE 0.03 vs. δ56FeWholePlant_‐Lime = −0.21‰, SE 0.01). This suggests that the elevated soil pH (increased by one unit due to liming) promoted the Fe uptake strategy through complexation of Fe(III) from the rhizosphere, which favoured heavier Fe isotopes. Overall, the present study showed that liming and a related increase in pH did not affect the Fe isotope compositions of the soil, but may influence the Fe isotope composition of plants grown in the soil if they alter their Fe uptake strategy upon the change of Fe availability. Highlights Fe concentrations and stocks, but not Fe isotope compositions, were more heterogeneous in subsoil than in topsoil. Translocation of clay minerals did not result in Fe isotope fractionation in the soil profile of a Luvisol. Liming decreased Fe availability in topsoil, but did not affect its δ56Fe values. Uptake of heavier Fe isotopes by graminaceous crops was more pronounced at elevated pH.
    Description: Bundesministerium für Bildung und Forschung http://dx.doi.org/10.13039/501100002347
    Keywords: 551.9 ; liming ; plant‐available Fe pool in soil ; winter rye ; δ56Fe
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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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    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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    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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    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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  • 44
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    The ‘Flood Resilience Rose’: A management tool to promote transformation towards flood resilience (2021)
    Blackwell Publishing Ltd | Oxford, UK
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    Publication Date: 2021-09-29
    Description: Coping with the growing impacts of flooding in EU countries, a paradigm shift in flood management can be observed, moving from safety‐based towards risk‐based approaches and holistic perspectives. Flood resilience is a common denominator of most of the approaches. In this article, we present the ‘Flood Resilience Rose’ (FRR), a management tool to promote harmonised action towards flood resilience in European regions and beyond. The FRR is a result of a two‐step process. First, based on scientific concepts as well as analysis of relevant policy documents, we identified three ‘levels of operation’. The first level refers to the EU Floods Directive and an extended multi‐layer safety approach, comprising the four different layers of protection, prevention, preparedness and recovery, and related measures to be taken. This level is not independent but depends both on the institutional (second level) and the wider (third level) context. Second, we used surveys, semi‐structured interviews and group discussions during workshops with experts from Belgium, Denmark, Germany, the Netherlands and the United Kingdom to validate the definitions and the FRR's practical relevance. The presented FRR is thus the result of rigorous theoretical and practical consideration and provides a tool capable to strengthen flood risk management practice.
    Description: European Regional Development Fund http://dx.doi.org/10.13039/501100008530
    Keywords: 551.48 ; flood defence measures ; governance and institutions ; integrated flood risk management ; resilience
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  • 45
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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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  • 46
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    Distribution Characteristics of Aerosol Size and CCN during the Summer on Mt. Tian and Their Influencing Factors (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: The aerosol size distribution and cloud condensation nuclei (CCN) number concentration were measured using a wide-range particle spectrometer (WPS) and a cloud condensation nuclei counter (CCNC) on Mt. Tian from 31 July to 9 September, 2019. Combined with meteorological data, distribution characteristics of aerosol size and CCN and their influencing factors were analyzed. The results indicated that the mean aerosol number concentration was 5475.6 ± 5636.5 cm−3. The mean CCN concentrations were 183.7 ± 114.5 cm−3, 729.8 ± 376.1 cm−3, 1630.5 ± 980.5 cm−3, 2162.5 ± 1345.3 cm−3, and 2575.7 ± 1632.9 cm−3 at supersaturation levels of 0.1%, 0.2%, 0.4%, 0.6%, and 0.8%, respectively. The aerosol number size distribution is unimodal, and the dominant particle size is 30–60 nm. Affected by the height of the boundary layer and the valley wind, the diurnal variation in aerosol number concentration shows a unimodal distribution with a peak at 17:00, and the CCN number concentration showed a bimodal distribution with peaks at 18:00 and 21:00. The particle size distribution and supersaturation have a major impact on the activation of the aerosol into CCN. At 0.1% supersaturation (S), the 300–500 nm particles are most likely to activate to CCN. Particles of 100–300 nm are most easily activated at 0.2% (S), while particles of 60–80 nm are most likely activated at high supersaturation (≥0.4%). The concentrations of aerosol and CCN are higher in the northerly wind. Ambient relative humidity (RH) has little relationship with the aerosol activation under high supersaturation. According to N = CSk fitting the CCN spectrum, C = 3297 and k = 0.90 on Mt. Tian, characteristic of the clean continental type.
    Electronic ISSN: 2073-4433
    Topics: Geosciences
    Published by Molecular Diversity Preservation International
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    Similarity Measures for Learning in Lattice Based Biomimetic Neural Networks (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: This paper presents a novel lattice based biomimetic neural network trained by means of a similarity measure derived from a lattice positive valuation. For a wide class of pattern recognition problems, the proposed artificial neural network, implemented as a dendritic hetero-associative memory delivers high percentages of successful classification. The memory is a feedforward dendritic network whose arithmetical operations are based on lattice algebra and can be applied to real multivalued inputs. In this approach, the realization of recognition tasks, shows the inherent capability of prototype-class pattern associations in a fast and straightforward manner without need of any iterative scheme subject to issues about convergence. Using an artificially designed data set we show how the proposed trained neural net classifies a test input pattern. Application to a few typical real-world data sets illustrate the overall network classification performance using different training and testing sample subsets generated randomly.
    Electronic ISSN: 2227-7390
    Topics: Mathematics
    Published by Molecular Diversity Preservation International
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  • 48
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    Validation of the Atmospheric Boundary Layer Height Estimated from the MODIS Atmospheric Profile Data at an Equatorial Site (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: The atmospheric boundary layer height is important for constraining air pollution and meteorological models. This study attempted to validate the MODIS-estimated atmospheric boundary layer height (ABLH), and variation in the ABLH in Uganda was evaluated. The ABLH was estimated from MODIS data using the mixing ratio profile gradient method and compared to the ABLH estimated from radiosonde data using three different methods. Unlike in studies in other regions of the world, correlations between ABLH estimated using MODIS and radiosonde data were weak, implying limited usefulness of MODIS data for determining ABLH. However, the diurnal variation in MODIS-derived ABLH and particulate matter (PM10) was consistent with the expected inverse relationship between PM10 mass concentration and ABLH, and the mean MODIS-derived ABLH values were significantly lower during wet seasons than dry seasons, as expected.
    Electronic ISSN: 2073-4433
    Topics: Geosciences
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  • 49
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    Highlighting the Sustainability Implications of Urbanisation: A Comparative Analysis of Two Urban Areas in Ghana (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Ghana is urbanising rapidly, and over half of the country’s population have lived in urban areas since 2010. Although research has proliferated to explore Ghana’s urbanisation, there is a dearth of research that holistically explores the wider sustainability implications of urbanisation, offers comparative perspectives in the context of large and smaller urban areas, and provides a perspective of local level urbanisation in the context of resource extraction (mining). This study comparatively assesses two urban areas in Ghana (Kumasi and Obuasi), by conducting a spatio-temporal analysis of land cover change through remote sensing and by analysing demographic change through a synthesis of published population data, in order to highlight the sustainability implications of urbanisation. The results show that urbanisation has been rapid, and has resulted in changes in land cover and demography in Kumasi and Obuasi. The sustainability implications of urbanisation are identified to include limited economic opportunities, socio-spatial segregation, and destruction of natural vegetation. The evidence in this study provides insights into urbanisation in Ghana, and suggests that the positive sustainability impacts of urbanisation may be eroded by how factors such as market forces and land tenure interact at the local level.
    Electronic ISSN: 2073-445X
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Published by Molecular Diversity Preservation International
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    A Novel Pneumatic Planar Magnetic Separator for Magnetite Beneficiation: A Focus on Flowsheet Configuration (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: In our previous studies, we investigated the performance of a novel pneumatic planar magnetic separator (PMS) for the dry beneficiation of a selected magnetite ore. In the present study, we have extended the studies on the PMS with the focus on investigating how various PMS processing flowsheet configurations influence its performance. The outcomes were subsequently compared with those of a Davis tube recovery (DTR) tester. The study demonstrated that the use of PMS in the dry beneficiation of magnetite ores is feasible, and operating the PMS in different flowsheet configurations positively influences the magnetite concentrate grade and purity. Finally, the study showed that the PMS performance compares well with that of DTR and can potentially replace DTR in operations that are carried out in arid regions.
    Electronic ISSN: 2075-163X
    Topics: Geosciences
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    Ablation of BaWO4 Crystal by Ultrashort Laser Pulses (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Ablation of BaWO4 Raman crystals with different impurity concentrations by ultrashort laser pulses was experimentally studied. Laser pulses with duration varying from 0.3 ps to 1.6 ps at wavelengths of 515 nm and 1030 nm were applied. A single-pulse optical damage threshold of the crystal surface changed from 1.3 J/cm2 to 4.2 J/cm2 depending on the laser pulse parameters and BaWO4 crystal purity. The optical damage threshold under multi-pulse irradiation was an order of magnitude less.
    Electronic ISSN: 2073-4352
    Topics: Physics
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    Stunting Was Associated with Reported Morbidity, Parental Education and Socioeconomic Status in 0.5–12-Year-Old Indonesian Children (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Stunting is highly prevalent in Indonesian children. The objective of this study was to identify the associations of stunting with morbidity, parental education and socioeconomic status (SES) in Indonesian children. The study population was part of the South East Asian Nutrition Surveys (SEANUTS). A total of 2236 Indonesian children aged 0.5 to 12 years, who had participated in the SEANUTS, were included in this study. Stunting was defined as height for age Z-score (HAZ) ≤ −2 using WHO criteria and severe stunting as HAZ ≤ −3. Information on morbidity, parental education and family SES were collected by structured questionnaires. ANOVA was used for evaluating differences across groups, with or without correction for confounders. The results showed that the overall prevalence of stunting was 31.4%. HAZ in stunted children was associated with disease incidence, including frequency, parental education and family income. There were no significant differences in HAZ values in stunted children with one or more bouts of infectious, digestive tract or respiratory tract illnesses compared to stunted children with no reported illness. The prevalence of stunting in Indonesian children was high and was strongly associated with child morbidity, parental education and SES.
    Print ISSN: 1661-7827
    Electronic ISSN: 1660-4601
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Medicine
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  • 53
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    Trends and Predictors for the Uptake of Colon Cancer Screening Using the Fecal Occult Blood Test in Spain from 2011 to 2017 (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Background: In Spain, colorectal cancer screening using the fecal occult blood test, targeted towards the 50–69 age bracket, was implemented on different dates. We aim to assess the temporal trend of colorectal cancer (CRC) screening uptake according to the year of screening implementation in each region and to identify predictors for the uptake of CRC screening. Methods: A cross-sectional study with 12,657 participants from the Spanish National Health Surveys 2011 and 2017 was used. Uptake rates were analyzed according to the date that the screening program was implemented. Results: For regions with programs implemented before 2011, the uptake rate increased 3.34-fold from 2011 to 2017 (9.8% vs. 32.7%; p 〈 0.001). For regions that implemented screening within the 2011–2016 period, the uptake rose from 4.3% to 13.2% (3.07-fold; p 〈 0.001), and for regions that implemented screening after 2016, the uptake increased from 3.4% to 8.8% (2.59-fold; p 〈 0.001). For the entire Spanish population, the uptake increased 3.21-fold (6.8% vs. 21.8%; p 〈 0.001). Positive predictors for uptake were older age, Spanish nationality, middle-to-high educational level, suffering chronic diseases, non-smoking and living in regions where screening programs were implemented earlier. Conclusions: The different periods for the implementation of CRC screening as well as sociodemographic and health inequalities may have limited the improvement in the screening uptake from 2011 to 2017 in Spain.
    Print ISSN: 1661-7827
    Electronic ISSN: 1660-4601
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Medicine
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  • 54
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    Partial Photoionization Cross Sections of Chromium from the Ground and Excited States (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Partial and total photoionization cross sections of iron-peak elements are important for the determination of abundances in late-type stars and nebular objects. We have investigated photoionization of neutral chromium from the ground and excited states in the low energy region from the first ionization threshold at 6.77 eV to 30 eV. Accurate descriptions of the initial bound states of Cr I and the final residual Cr II ionic states have been obtained in the multiconfiguration Hartree-Fock method together with adjustable configuration expansions and term-dependent non-orthogonal orbitals. The B-spline R-matrix method has been used for the calculation of photoionization cross sections. The 194 LS final ionic states of Cr II 3d44s, 3d34s2, 3d5, 3d44p, and 3d34s4p principal configurations have been included in the close-coupling expansion. The inclusion of all terms of these configurations has significant impact on the near-threshold resonance structures as well as on the nonresonant background cross sections. Total photoionization cross sections from the ground 3d54sa7S and excited 3d54sa5S, 3d44s2a5D, 3d54pz5P, and 3d44s4py5P states of Cr I have been compared with other available R-matrix calculation to estimate the likely uncertainties in photoionization cross sections. We analyzed the partial photoionization cross sections for leaving the residual ion in various states to identify the important scattering channels, and noted that 3d electron ionization channel becomes dominant at higher energies.
    Electronic ISSN: 2218-2004
    Topics: Physics
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    Reoccupying Ecological Land for Excessively Expanded Rust Belt Cities in Traditional Grain Bases: An Eco-Economic Trade-Off Perspective (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: The optimization of ecological resource allocation is increasingly seen as a potential solution for urban revitalization and sustainable land use planning, and the key point is to assess and simulate the spatial arrangement of the ecological land. In this study, we proposed a conceptual framework with the aim of reoccupying ecological resources for rust belt cities from the perspective of eco-economic trade-offs. The ecological security pattern, the urban development pattern, and the ecological quality of cropland were constructed and evaluated to measure the development level of an ecological system and a socio-economic system. Furthermore, the results were used as the constraints that influenced land use distribution to simulate the ecological land reoccupation pattern. The suitable area, the preservation area, the configurable area, and the unsuitable area in the reoccupation pattern accounted for 6.94%, 49.97%, 28.17%, and 0.69%, respectively. Significantly, under strict cropland protection policies, the available space for ecological land expansion was heavily compressed. Therefore, the emphasis on agricultural production should be reexamined to release more space for ecological resources. This method could be an effective pathway to alleviate the pressures on urban and natural space caused by the competition between land-use activities, such as economic development, agricultural production, and ecological conservation. The findings are expected to promote urban revitalization, green agriculture, and sustainable social development in rust belt cities, and provide certain references for the utilization of land resources and regional policy making.
    Electronic ISSN: 2073-445X
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
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    Does Gender Moderate the Relationship among Festival Attendees’ Motivation, Perceived Value, Visitor Satisfaction, and Electronic Word-of-Mouth? (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Festivals are experiential products heavily depending on the recommendations of previous visitors. With the power of social media growing, understanding the antecedents of positive electronic word-of-mouth (eWOM) intentions of festival attendees is immensely beneficial for festival organizers to better promote their festivals and control negative publicity. However, there is still limited research regarding eWOM intentions in the festival context. Thus, this study aims to fill such a gap by investigating the relationships among festival attendees’ enjoyment seeking motivation, perceived value, visitor satisfaction, and eWOM intention in a local festival setting. Additionally, the moderating role of gender was tested as it is one of the most important demographic variables to show individual differences in behavioral intentions. The results of structural equation modeling showed a positive effect of enjoyment seeking motivation on perceived value, visitor satisfaction, and eWOM intention. Moreover, gender differences in eWOM intention and a full mediating effect of visitor satisfaction between perceived value and eWOM intention for female respondents were revealed. The findings of this study extend the existing festival literature and provide insights for strategically organizing and promoting festivals to generate more positive eWOM which can be utilized as an effective marketing tool and a feedback channel.
    Electronic ISSN: 2078-2489
    Topics: Computer Science
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    H-Umbilical Lagrangian Submanifolds of the Nearly Kähler ( {mathbb{S}^3imesmathbb{S}^3} ) (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: H-umbilicity was introduced as an analogue of total umbilicity for Lagrangian submanifolds since, in some relevant cases, totally umbilical Lagrangian submanifolds are automatically totally geodesic. In this paper, we show that, in the homogeneous nearly Kähler S3×S3, also H-umbilical Lagrangian submanifolds are automatically totally geodesic.
    Electronic ISSN: 2227-7390
    Topics: Mathematics
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    Dominating the Direct Product of Two Graphs through Total Roman Strategies (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Given a graph G without isolated vertices, a total Roman dominating function for G is a function f:V(G)→{0,1,2} such that every vertex u with f(u)=0 is adjacent to a vertex v with f(v)=2, and the set of vertices with positive labels induces a graph of minimum degree at least one. The total Roman domination number γtR(G) of G is the smallest possible value of ∑v∈V(G)f(v) among all total Roman dominating functions f. The total Roman domination number of the direct product G×H of the graphs G and H is studied in this work. Specifically, several relationships, in the shape of upper and lower bounds, between γtR(G×H) and some classical domination parameters for the factors are given. Characterizations of the direct product graphs G×H achieving small values (≤7) for γtR(G×H) are presented, and exact values for γtR(G×H) are deduced, while considering various specific direct product classes.
    Electronic ISSN: 2227-7390
    Topics: Mathematics
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    Modification of the Electron Entropy Production in a Plasma (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: A modified expression of the electron entropy production in a plasma is deduced by means of the Kelly equations of state instead of the ideal gas equations of state. From the Debye–Hückel model which considers the interaction between the charges, such equations of state are derived for a plasma and the entropy is deduced. The technique to obtain the modified entropy production is based on usual developments but including the modified equations of state giving the regular result plus some extra terms. We derive an expression of the modified entropy production in terms of the tensorial Hermitian moments hr1…rm(m) by means of the irreducible tensorial Hermite polynomials.
    Electronic ISSN: 1099-4300
    Topics: Chemistry and Pharmacology , Physics
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    Assessment of the Renewable Energy Sector Performance Using Selected Indicators in European Union Countries (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Renewable energy is the key pillar and plays an important role in the energy systems of European Union member states and in mitigating climate change. It is supporting the transition towards a greener, resource-efficient and more competitive, low-carbon European Union economy. Above-average, average and below-average values of monitored indicators in member states of the European Union in 2009–2016 were ascertained by using principal component analysis. Monitored indicators of the renewable energy sector included electricity generation, electricity capacity, investments of public financial institutions, number of employees and turnover achieved from the economic activities related to production, distribution, installation, operation and maintenance of equipment (all of them per capita). Based on the achieved results, we can state that the situation changed during the period under review. Member states have moved between above-average, average and below-average levels of renewable energy indicators. However, a lack of change in the indicators was recorded in some member states throughout the eight-year period (Finland, France, Ireland, Germany, Austria and Spain did not move significantly). Renewable energy sources (hydro, wind, solar, geothermal and energy from biomass) were evaluated as a whole due to different natural, economic and legislative conditions of European Union countries.
    Electronic ISSN: 2079-9276
    Topics: Energy, Environment Protection, Nuclear Power Engineering
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    Reversal of Forest Soil Acidification in the Northeastern United States and Eastern Canada: Site and Soil Factors Contributing to Recovery (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: As acidic deposition has decreased across Eastern North America, forest soils at some sites are beginning to show reversal of soil acidification. However, the degree of recovery appears to vary and is not fully explained by deposition declines alone. To assess if other site and soil factors can help to explain degree of recovery from acid deposition, soil resampling chemistry data (8- to 24-year time interval) from 23 sites in the United States and Canada, located across 25° longitude from Eastern Maine to Western Ontario, were explored. Site and soil factors included recovery years, sulfate (SO42−) deposition history, SO42− reduction rate, C horizon pH and exchangeable calcium (Ca), O and B horizon pH, base saturation, and exchangeable Ca and aluminum (Al) at the time of the initial sampling. We found that O and B horizons that were initially acidified to a greater degree showed greater recovery and B horizon recovery was further associated with an increase in recovery years and lower initial SO42− deposition. Forest soils that seemingly have low buffering capacity and a reduced potential for recovery have the resilience to recover from the effects of previous high levels of acidic deposition. This suggests, that predictions of where forest soils acidification reversal will occur across the landscape should be refined to acknowledge the importance of upper soil profile horizon chemistry rather than the more traditional approach using only parent material characteristics.
    Electronic ISSN: 2571-8789
    Topics: Biology , Chemistry and Pharmacology , Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition , Physics
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    Genetic Diversity and Structure of Japanese Endemic Genus Thujopsis (Cupressaceae) Using EST-SSR Markers (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: The genus Thujopsis (Cupressaceae) comprises monoecious coniferous trees endemic to Japan. This genus includes two varieties: Thujopsis dolabrata (L.f.) Siebold et Zucc. var. dolabrata (southern variety, Td) and Thujopsis dolabrata (L.f.) Siebold et Zucc. var. hondae Makino (northern variety, Th). The aim of this study is to understand the phylogeographic and genetic population relationships of the genus Thujopsis for the conservation of genetic resources and future breeding. A total of 609 trees from 22 populations were sampled, including six populations from the Td distribution range and 16 populations from the Th distribution range. The genotyping results for 19 expressed sequence tag (EST)-based simple sequence repeat (SSR) markers, followed by a structure analysis, neighbor-joining tree creation, an analysis of molecular variance (AMOVA), and hierarchical F statistics, supported the existence of two genetic clusters related to the distribution regions of the Td and Th varieties. The two variants, Td and Th, could be defined by their provenance, in spite of the ambiguous morphological differences between the varieties. The distribution ranges of both variants, which have been defined from their morphology, was confirmed by genetic analysis. The Th populations exhibited relatively uniform genetic diversity, most likely because Th refugia in the glacial period were scattered throughout their current distribution area. On the other hand, there was a tendency for Td’s genetic diversity to decrease from central to southern Honshu island. Notably, the structure analysis and neighbor-joining tree suggest the hybridization of the two varieties in the contact zone. More detailed studies of the genetic structure of Td are required in future analyses.
    Electronic ISSN: 1999-4907
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
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    The Convergence Analysis of a Numerical Method for a Structured Consumer-Resource Model with Delay in the Resource Evolution Rate (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: In this paper, we go through the development of a new numerical method to obtain the solution to a size-structured population model that describes the evolution of a consumer feeding on a dynamical resource that reacts to the environment with a lag-time response. The problem involves the coupling of the partial differential equation that represents the population evolution and an ordinary differential equation with a constant delay that describes the evolution of the resource. The numerical treatment of this problem has not been considered before when a delay is included in the resource evolution rate. We analyzed the numerical scheme and proved a second-order rate of convergence by assuming enough regularity of the solution. We numerically confirmed the theoretical results with an academic test problem.
    Electronic ISSN: 2227-7390
    Topics: Mathematics
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    Numerical Simulation of the Anti-Icing Performance of Electric Heaters for Icing on the NACA 0012 Airfoil (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Ice accretion is a phenomenon whereby super-cooled water droplets impinge and accrete on wall surfaces. It is well known that the icing may cause severe accidents via the deformation of airfoil shape and the shedding of the growing adhered ice. To prevent ice accretion, electro-thermal heaters have recently been implemented as a de- and anti-icing device for aircraft wings. In this study, an icing simulation method for a two-dimensional airfoil with a heating surface was developed by modifying the extended Messinger model. The main modification is the computation of heat transfer from the airfoil wall and the run-back water temperature achieved by the heater. A numerical simulation is conducted based on an Euler–Lagrange method: a flow field around the airfoil is computed by an Eulerian method and droplet trajectories are computed by a Lagrangian method. The wall temperature distribution was validated by experiment. The results of the numerical and practical experiments were in reasonable agreement. The ice shape and aerodynamic performance of a NACA 0012 airfoil with a heater on the leading-edge surface were computed. The heating area changed from 1% to 10% of the chord length with a four-degree angle of attack. The simulation results reveal that the lift coefficient varies significantly with the heating area: when the heating area was 1.0% of the chord length, the lift coefficient was improved by up to 15%, owing to the flow separation instigated by the ice edge; increasing the heating area, the lift coefficient deteriorated, because the suction peak on the suction surface was attenuated by the ice formed. When the heating area exceeded 4.0% of the chord length, the lift coefficient recovered by up to 4%, because the large ice near the heater vanished. In contrast, the drag coefficient gradually decreased as the heating area increased. The present simulation method using the modified extended Messinger model is more suitable for de-icing simulations of both rime and glaze ice conditions, because it reproduces the thin ice layer formed behind the heater due to the runback phenomenon.
    Electronic ISSN: 2226-4310
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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    Knowing My Village from the Sky: A Collaborative Spatial Learning Framework to Integrate Spatial Knowledge of Stakeholders in Achieving Sustainable Development Goals (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: Geospatial data is urgently needed in decision-making processes to achieve Sustainable Development Goals (SDGs) at global, national, regional and local scales. While the advancement of geo-technologies to obtain or produce geospatial data has become faster and more affordable, many countries in the global south still experience a geospatial data scarcity at the rural level due to complex geographical terrains, weak coordination among institutions and a lack of knowledge and technologies to produce visualised geospatial data like maps. We proposed a collaborative spatial learning framework that integrates the spatial knowledge of stakeholders to obtain geospatial data. By conducting participatory mapping workshops in three villages in the Deli Serdang district in Indonesia, we tested the framework in terms of facilitating communication and collaboration of the village stakeholders while also supporting knowledge co-production and social learning among them. Satellite images were used in digital and non-digital mapping workshops to support village stakeholders to produce proper village maps while fulfilling the SDGs’ emphasis to make geospatial data available through a participatory approach.
    Electronic ISSN: 2220-9964
    Topics: Architecture, Civil Engineering, Surveying , Geosciences
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    The Prevalence and Socio-Demographic Correlates of Food Insecurity in Poland (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: While food insecurity (FI) has been extensively studied in many countries, there have been few empirical contributions in Poland to date. The main objective of our research was to identify the socio-demographic factors affecting the risk of FI in Poland within 2014–2019. Moreover, we aimed to examine the effects of the family-oriented social program “Family 500+” by comparing the situation in various types of households with children a few years before and after the program was launched. The analysis was based on the set of eight-item FI indicators adopted by the Food and Agriculture Organization using the Gallup World Poll nationally representative survey data. Based on our results the most vulnerable groups in the context of FI were identified. We confirmed the importance of education, gender, age, marital status, household composition, status of employment and income in preventing FI. The effectiveness of the support program in reducing FI was demonstrated as households with at least three children experienced significant improvement in the FI status during the studied years. These findings should be especially important in the context of the impact of the COVID-19 pandemic on FI. As FI can affect the quality and quantity of food choices it is associated with a poorer health status, which increases the risk of infection, including COVID-19, and worsens recovery prognosis. Planning an efficient response to the pandemic requires a comprehension of the increased risk of exposure experienced by people, especially those who are food insecure.
    Print ISSN: 1661-7827
    Electronic ISSN: 1660-4601
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Medicine
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    Research on Synchronverter-Based Regenerative Braking Energy Feedback System of Urban Rail Transit (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: Generally running with frequent braking over short distances, the urban rail transit train generates great quantities of regenerative braking energy (RBE). The RBE feedback system can effectively recycle RBE and give it back to the AC grid. However, the lack of damp and inertia of generators makes conventional PWM RBE feedback system more sensitive to power fluctuations. To address this issue, a synchronverter-based RBE feedback system of urban rail transit is designed in this paper. First, the structure of the feedback system is presented. Then, the synchronverter-based control strategy with greater flexibility and higher stability is fully discussed. Furthermore, the parameter design of the system is analyzed in detail. Finally, simulation results and experimental results are provided to show the good dynamic performance of the system. Using this synchronverter-based approach, the system supplies traction power to the traction network when the train accelerates and gives the RBE back to the AC grid when the train brakes, in light of the variation of the DC bus voltage. Moreover, the system can be self-synchronized with the AC grid and make corresponding power management on the basis of changes in the voltage amplitude as well as the frequency of the grid. In this sense, the RBE feedback system becomes more flexible, effective and robust.
    Electronic ISSN: 1996-1073
    Topics: Energy, Environment Protection, Nuclear Power Engineering
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    A Modified Reynolds-Averaged Navier–Stokes-Based Wind Turbine Wake Model Considering Correction Modules (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Increasing wind power generation has been introduced into power systems to meet the renewable energy targets in power generation. The output efficiency and output power stability are of great importance for wind turbines to be integrated into power systems. The wake effect influences the power generation efficiency and stability of wind turbines. However, few studies consider comprehensive corrections in an aerodynamic model and a turbulence model, which challenges the calculation accuracy of the velocity field and turbulence field in the wind turbine wake model, thus affecting wind power integration into power systems. To tackle this challenge, this paper proposes a modified Reynolds-averaged Navier–Stokes (MRANS)-based wind turbine wake model to simulate the wake effects. Our main aim is to add correction modules in a 3D aerodynamic model and a shear-stress transport (SST) k-ω turbulence model, which are converted into a volume source term and a Reynolds stress term for the MRANS-based wake model, respectively. A correction module including blade tip loss, hub loss, and attack angle deviation is considered in the 3D aerodynamic model, which is established by blade element momentum aerodynamic theory and an improved Cauchy fuzzy distribution. Meanwhile, another correction module, including a hold source term, regulating parameters and reducing the dissipation term, is added into the SST k-ω turbulence model. Furthermore, a structured hexahedron mesh with variable size is developed to significantly improve computational efficiency and make results smoother. Simulation results of the velocity field and turbulent field with the proposed approach are consistent with the data of real wind turbines, which verifies the effectiveness of the proposed approach. The variation law of the expansion effect and the double-hump effect are also given.
    Electronic ISSN: 1996-1073
    Topics: Energy, Environment Protection, Nuclear Power Engineering
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    Universal Triboelectric Nanogenerator Simulation Based on Dynamic Finite Element Method Model (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: The lack of a universal simulation method for triboelectric nanogenerator (TENG) makes the device design and optimization difficult before experiment, which protracts the research and development process and hinders the landing of practical TENG applications. The existing electrostatic induction models for TENGs have limitations in simulating TENGs with complex geometries and their dynamic behaviors under practical movements due to the topology change issues. Here, a dynamic finite element method (FEM) model is proposed. The introduction of air buffer layers and the moving mesh method eliminates the topology change issues during practical movement and allows simulation of dynamic and time-varying behaviors of TENGs with complex 2D/3D geometries. Systematic investigations are carried out to optimize the air buffer thickness and mesh densities, and the optimized results show excellent consistency with the experimental data and results based on other existing methods. It also shows that a 3D disk-type rotating TENG can be simulated using the model, clearly demonstrating the capability and superiority of the dynamic FEM model. Moreover, the dynamic FEM model is used to optimize the shape of the tribo-material, which is used as a preliminary example to demonstrate the possibility of designing a TENG-based sensor.
    Electronic ISSN: 1424-8220
    Topics: Chemistry and Pharmacology , Electrical Engineering, Measurement and Control Technology
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    Ostracod Fauna: Eyewitness to Fifty Years of Anthropic Impact in the Gulf of Trieste. A Potential Key to the Future Evolution of Urban Ecosystems (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: For the first time, the distribution and modifications of living ostracod associations present in the Gulf of Trieste (GoT) in relation to alterations caused by human activity in the last 20 years were investigated. The results were compared with the main physicochemical parameters (especially nitrogen and phosphorus) measured over the same period, which can lead to a general decrease in environmental quality. For a more in-depth analysis of the changes recorded by ostracods in the last 50 years, a period in which eutrophication and anoxia increased, we revisited the study carried out by Masoli in the GoT in 1967. The results obtained made it possible to verify how, over the last 20 years, ostracod assemblages have suffered a decrease both qualitatively and quantitatively. Most of the species recovered show characteristics of opportunism and tolerance to environmentally stressful conditions, high organic matter concentrations, and oxygen deficiency. The ostracods analyzed in 1967 showed similar results with few dominant opportunistic species. We verified how ostracods recorded in GoT, similar to Mollusks and Foraminifera, have been impaired by the possible environmental crisis linked to the recurrence of mucilage and hypoxic events documented for the GoT in the last 50 years. Finally, a comparison with the best environmental conditions found in the Marine Nature Reserve of Miramare (MPA) allowed us to emphasize the important role of protected areas to avoid loss of biodiversity due to urbanization.
    Electronic ISSN: 2071-1050
    Topics: Energy, Environment Protection, Nuclear Power Engineering
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    Nutritional Influences on the Health of Women and Children in Cabo Delgado, Mozambique: A Qualitative Study (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: In 2017, the Government of Mozambique declared localized acute malnutrition crises in a range of districts across Mozambique including Cabo Delgado. This is in spite of intensive efforts by different non-governmental organizations (NGO) and the Government of Mozambique to expand access to information on good nutritional practices as well as promote nutrition-specific interventions, such as cooking demonstrations, home gardens and the distribution of micronutrient powder to children. This paper examines and discusses key nutritional influences on the health of pregnant and breastfeeding mothers in Cabo Delgado province, Mozambique. We conducted 21 key informant interviews (KIIs) with a wide range of stakeholders and 16 in-depth interviews (IDIs) with women. In addition, we conducted four focus group discussions with each of the following groups: (1) pregnant adolescent girls, (2) pregnant women 〉20 yrs, (3) women 〉20 yrs with babies 20 yrs of children
    Print ISSN: 1661-7827
    Electronic ISSN: 1660-4601
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Medicine
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    Integrating Social Dimensions into Future Sustainable Energy Supply Networks (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Environmental protection and sustainable development have become an inevitable trend in many areas, including the energy industry. The development of energy supply networks is strongly correlated with the economics of energy sources as well as ecological and socio-political issues. However, the energy supply network is often distant from the social perspective. This paper therefore combines examination of perceptions and awareness of general public (web-based questionnaire) and top energy experts (a Delphi survey) on the energy supply network and identifies their potential integration in energy supply decision making processes. The results showed that public should be better informed as well as integrated into designing energy supply network as the prosumers gain power and the energy suppliers will no longer dominate the market. Public actors are ready to shape sustainable energy supply and also willing to pay 5.8% more for a sustainable energy supply. The majority are prepared to invest in renewable energy supply network close to their place of residence. Another result is that the public is calling for a shift in priority towards more sustainable and socially friendlier energy supply rather than focusing mainly on the economic and technical perspectives.
    Print ISSN: 1661-7827
    Electronic ISSN: 1660-4601
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Medicine
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    Radiative MHD Sutterby Nanofluid Flow Past a Moving Sheet: Scaling Group Analysis (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: The present theoretical work endeavors to solve the Sutterby nanofluid flow and heat transfer problem over a permeable moving sheet, together with the presence of thermal radiation and magnetohydrodynamics (MHD). The fluid flow and heat transfer features near the stagnation region are considered. A new form of similarity transformations is introduced through scaling group analysis to simplify the governing boundary layer equations, which then eases the computational process in the MATLAB bvp4c function. The variation in the values of the governing parameters yields two different numerical solutions. One of the solutions is stable and physically reliable, while the other solution is unstable and is associated with flow separation. An increased effect of the thermal radiation improves the rate of convective heat transfer past the permeable shrinking sheet.
    Electronic ISSN: 2227-7390
    Topics: Mathematics
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    Flotation Behavior of Malachite Using Hydrophobic Talc Nanoparticles as Collectors (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: In this study, the flotation behavior of malachite was investigated using hydrophobic talc nanoparticles (TNs) as collectors. To improve the floatability of TN-deposited malachite, various experimental parameters were systematically investigated. We found that the floatability sharply increased as the size of the TNs decreased. The floatability of malachite was enhanced in the presence of smaller TNs, since higher amounts of smaller TNs were deposited on the surface of the malachite, thus rendering the surface more hydrophobic. Moreover, the floatability of the TN-deposited malachite increased as the pH decreased, likely due to the more favorable interaction between TNs and malachite by means of electrostatic attraction. Furthermore, the floatability became more enhanced as the TN concentration increased, likely associated with increases in the amount of TNs deposited on the surface of the malachite, thus enhancing the floatability by altering the hydrophobicity of the surface. Our findings suggest that the application of natural hydrophobic TNs as collectors in malachite flotation should be introduced as a new concept.
    Electronic ISSN: 2075-163X
    Topics: Geosciences
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    Source-Specific Volatile Organic Compounds and Emergency Hospital Admissions for Cardiorespiratory Diseases (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Knowledge gaps remain regarding the cardiorespiratory impacts of ambient volatile organic compounds (VOCs) for the general population. This study identified contributing sources to ambient VOCs and estimated the short-term effects of VOC apportioned sources on daily emergency hospital admissions for cardiorespiratory diseases in Hong Kong from 2011 to 2014. We estimated VOC source contributions using fourteen organic chemicals by positive matrix factorization. Then, we examined the associations between the short-term exposure to VOC apportioned sources and emergency hospital admissions for cause-specific cardiorespiratory diseases using generalized additive models with polynomial distributed lag models while controlling for meteorological and co-pollutant confounders. We identified six VOC sources: gasoline emissions, liquefied petroleum gas (LPG) usage, aged VOCs, architectural paints, household products, and biogenic emissions. We found that increased emergency hospital admissions for chronic obstructive pulmonary disease were positively linked to ambient VOCs from gasoline emissions (excess risk (ER%): 2.1%; 95% CI: 0.9% to 3.4%), architectural paints (ER%: 1.5%; 95% CI: 0.2% to 2.9%), and household products (ER%: 1.5%; 95% CI: 0.2% to 2.8%), but negatively associated with biogenic VOCs (ER%: −6.6%; 95% CI: −10.4% to −2.5%). Increased congestive heart failure admissions were positively related to VOCs from architectural paints and household products in cold seasons. This study suggested that source-specific VOCs might trigger the exacerbation of cardiorespiratory diseases.
    Print ISSN: 1661-7827
    Electronic ISSN: 1660-4601
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Medicine
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    The 4 U’s Rule of Fibromyalgia: A Proposed Model for Fatigue in a Sample of Women with Fibromyalgia: A Qualitative Study (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Although fatigue usually goes unnoticed, it is a symptom that poses great challenges to patients with fibromyalgia and is a strong limitation. The aim of this study is to identify and describe the variables involved in fatigue in nine different situations of the Goal Pursuit Questionnaire (GPQ) that may occur in the daily lives of women with fibromyalgia, according to an ABC (Antecedents–Behaviors–Consequences) model. This study followed a qualitative descriptive research method and a deductive–inductive hybrid approach based on a phenomenological paradigm. Twenty-six women with fibromyalgia participated in focus group discussions between February and March of 2018. Thematic content analysis was carried out from transcribed verbatim interviews. We identified nine major themes that emerged from the participants’ conversations: self-imposed duties, muscle fatigue, overwhelming feeling of tiredness, difficulty thinking, difficulty concentrating, negative emotions, lifestyle changes, affected everyday activities, and lack of motivation for daily activities and social interactions. We conclude that the ABC model allowed certain elements to emerge regarding the fatigue experience, highlighting its importance as a symptom in fibromyalgia. This additional analysis of the ABC model showed that fatigue can be described through the 4 U’s Rule, which is integrated by these four adjectives: (1) Unpredictable, (2) Uncontrollable, (3) Unseen, and (4) Unintelligible. Identifying these characteristics can contribute to a better understanding of fibromyalgia in addition to better treatment for these patients.
    Print ISSN: 1661-7827
    Electronic ISSN: 1660-4601
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Medicine
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    Decreasing Incidence and Mortality in Traumatic Brain Injury in Korea, 2008–2017: A Population-Based Longitudinal Study (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: Traumatic brain injury (TBI), a global public health concern, may lead to death and major disability. While various short-term, small-sample, and cross-sectional studies on TBI have been conducted in South Korea, there is a lack of clarity on the nationwide longitudinal TBI trends in the country. This retrospective study investigated the epidemiological TBI trends in South Korea, using a population-based dataset of the National Health Insurance (2008–2017). The crude and age adjusted TBI incidence and mortality values were calculated and stratified by age, sex, and TBI diagnosis. The age-adjusted incidence per 100,000 people increased until 2010 and showed a decreasing trend (475.8 cases in 2017) thereafter; however, a continuously decreasing age-adjusted mortality trend was observed (42.9 cases in 2008, 11.3 in 2017). The crude incidence rate increased continually in those aged 〉70 years across all the TBI diagnostic categories. The mortality per 100,000 people was significantly higher among participants aged ≥70 years than in the other age groups. We observed changing trends in the TBI incidence, with a continuously decreasing overall incidence and a rapidly increasing incidence and high mortality values in older adults. Our findings highlight the importance of active TBI prevention in elderly people.
    Print ISSN: 1661-7827
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    Topics: Energy, Environment Protection, Nuclear Power Engineering , Medicine
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    Neuroanatomy of Patients with Deficit Schizophrenia: An Exploratory Quantitative Meta-Analysis of Structural Neuroimaging Studies (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Little is known regarding the neuroanatomical correlates of patients with deficit schizophrenia or persistent negative symptoms. In this meta-analysis, we aimed to determine whether patients with deficit schizophrenia have characteristic brain abnormalities. We searched PubMed, CINAHL and Ovid to identify studies that examined the various regions of interest amongst patients with deficit schizophrenia, patients with non-deficit schizophrenia and healthy controls. A total of 24 studies met our inclusion criteria. A random-effects model was used to calculate a combination of outcome measures, and heterogeneity was assessed by the I2 statistic and Cochran’s Q statistic. Our findings suggested that there was statistically significant reduction in grey matter volume (−0.433, 95% confidence interval (CI): −0.853 to −0.014, p = 0.043) and white matter volume (−0.319, 95% CI: −0.619 to −0.018, p = 0.038) in patients with deficit schizophrenia compared to healthy controls. There is also statistically significant reduction in total brain volume (−0.212, 95% CI: −0.384 to −0.041, p = 0.015) and white matter volume (−0.283, 95% CI: −0.546 to −0.021, p = 0.034) in patients with non-deficit schizophrenia compared to healthy controls. Between patients with deficit and non-deficit schizophrenia, there were no statistically significant differences in volumetric findings across the various regions of interest.
    Print ISSN: 1661-7827
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    Sociocultural Mechanisms Concerning Cropping Systems in Mountain Agriculture: A Case Study of the Eastern Slopes of Tanzania’s Uluguru Mountains (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: In agricultural science, the establishment of a given cropping system in mountainous areas is often understood from the relationship between differences of altitude-specific, agroecological conditions and crop cultivation characteristics. However, social factors can also play a role. We aimed to clarify how the cropping system is maintained through examining sociocultural factors, specifically land tenure and marriage systems, in an agricultural community in rural mountainous Africa. Several surveys based on participatory observation accompanied by home stays were conducted to determine people who participated in cropping systems and to understand which social system maintained the cropping system. We found that around 70% of target households in Kiboguwa village cultivated three staple crops (maize, cassava and rice) using the same cropping system and almost no farmers outside the village used the village’s sloped fields, meaning that the villagers maintained the cropping system. Households acquired nearby sloped fields by various means such as inheriting land through maternal lineage of household heads or wives. We observed virilocal and uxorilocal residence at similar degrees—and if either the husband or wife was from outside the village, that household would also have fields outside the village. However, nearly 80% of marriages were intravillage and villagers predominantly used fields located within the village limits regardless of the residence type, which helped maintain the cropping system.
    Electronic ISSN: 2077-0472
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
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    3D-Printed All-Dielectric Electromagnetic Encoders with Synchronous Reading for Measuring Displacements and Velocities (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: In this paper, 3D-printed electromagnetic (or microwave) encoders with synchronous reading based on permittivity contrast, and devoted to the measurement of displacements and velocities, are reported for the first time. The considered encoders are based on two chains of linearly shaped apertures made on a 3D-printed high-permittivity dielectric material. One such aperture chain contains the identification (ID) code, whereas the other chain provides the clock signal. Synchronous reading is necessary in order to determine the absolute position if the velocity between the encoder and the sensitive part of the reader is not constant. Such absolute position can be determined as long as the whole encoder is encoded with the so-called de Bruijn sequence. For encoder reading, a splitter/combiner structure with each branch loaded with a series gap and a slot resonator (each one tuned to a different frequency) is considered. Such a structure is able to detect the presence of the apertures when the encoder is displaced, at short distance, over the slots. Thus, by injecting two harmonic signals, conveniently tuned, at the input port of the splitter/combiner structure, two amplitude modulated (AM) signals are generated by tag motion at the output port of the sensitive part of the reader. One of the AM envelope functions provides the absolute position, whereas the other one provides the clock signal and the velocity of the encoder. These synchronous 3D-printed all-dielectric encoders based on permittivity contrast are a good alternative to microwave encoders based on metallic inclusions in those applications where low cost as well as major robustness against mechanical wearing and aging effects are the main concerns.
    Electronic ISSN: 1424-8220
    Topics: Chemistry and Pharmacology , Electrical Engineering, Measurement and Control Technology
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    Sustainability Mindsets for Strategic Management: Lifting the Yoke of the Neo-Classical Economic Perspective (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: While sustainability has attracted the attention of managers and academicians for over two decades, the macro-level indicators of sustainability are not moving in the right direction. Climate change continues to be an existential threat for humanity and other indicators of sustainability do not fare much better. The logic of the business case and the associated framing of tension between financial outcomes and sustainability have generated a limited and inadequate response to the existential challenges before humanity today. In this essay, we analyze the evolution of sustainability in the business context and call for a recognition that social and environmental outcomes must supersede economic ones in corporate sustainability thinking. We call for a widening of the spatial, temporal, and moral lenses in the formulation and execution of business strategy to ensure that it is in alignment with the needs of current and future generations of humanity and proportionate to planetary conditions.
    Electronic ISSN: 2071-1050
    Topics: Energy, Environment Protection, Nuclear Power Engineering
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    Ce0.9Gd0.1O2−x for Intermediate Temperature Solid Oxide Fuel Cells: Influence of Cathode Thickness and Anode Functional Layer on Performance (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: The performances of Intermediate Temperature Solid Oxide Fuel Cell (IT-SOFC) anode-supported planar cells with a 10 cm2 active surface were studied versus the combination of cathode thickness and the presence of an Anode Functional Layer (AFL). The temperature range was 500 to 650 °C, and Gd0.1Ce0.9O2−x (GDC) was used as the electrolyte material, Ni-GDC as the anode material, and La0.6Sr0.4Co0.2Fe0.8O3−d (LSCF48) as the cathode material. The power density, conductivity, and activation energy of different samples were determined in order to investigate the influence of the cathode thickness and AFL on the performance. These results showed an improvement in the performances when the AFL was not present. The maximum power density reached 370 mW·cm−2 at 650 °C for a sample with a cathode thickness of 50 µm and an electrolyte layer that was 20 µm thick. Moreover, it was highlighted that a thinner cathode layer reduced the power density of the cell.
    Electronic ISSN: 1996-1073
    Topics: Energy, Environment Protection, Nuclear Power Engineering
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    Cooperative Multi-Sensor Tracking of Vulnerable Road Users in the Presence of Missing Detections (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: This paper presents a vulnerable road user (VRU) tracking algorithm capable of handling noisy and missing detections from heterogeneous sensors. We propose a cooperative fusion algorithm for matching and reinforcing of radar and camera detections using their proximity and positional uncertainty. The belief in the existence and position of objects is then maximized by temporal integration of fused detections by a multi-object tracker. By switching between observation models, the tracker adapts to the detection noise characteristics making it robust to individual sensor failures. The main novelty of this paper is an improved imputation sampling function for updating the state when detections are missing. The proposed function uses a likelihood without association that is conditioned on the sensor information instead of the sensor model. The benefits of the proposed solution are two-fold: firstly, particle updates become computationally tractable and secondly, the problem of imputing samples from a state which is predicted without an associated detection is bypassed. Experimental evaluation shows a significant improvement in both detection and tracking performance over multiple control algorithms. In low light situations, the cooperative fusion outperforms intermediate fusion by as much as 30%, while increases in tracking performance are most significant in complex traffic scenes.
    Electronic ISSN: 1424-8220
    Topics: Chemistry and Pharmacology , Electrical Engineering, Measurement and Control Technology
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    Physical Fitness, Selective Attention and Academic Performance in a Pre-Adolescent Sample (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: The purpose of the current study is to analyze the relationships between physical fitness, selective attention, and academic performance in pre-teens. The sample here consists of 135 participants between the ages of 10 and 12 (M = 11.05; SD = 0.61), with 39.26% female (n = 53) and 60.74% male (n = 82) participants. Horizontal and vertical jump distances, speed, and cardio-respiratory fitness were evaluated to assess physical fitness. The d2 Test of Attention was used to evaluate selective attention. In addition, data were obtained regarding participant academic performance by analyzing the academic performance. The results show significant relationships between the measures analyzed, highlighting positive associations between physical fitness, cognitive functioning, and academic performance. Thus, participants who were fitter scored better on tests of attention (Z133 = −4.07; p 〈 0.00007, Cohen’s d = 0.75, 95% CI (0.39, 1.11)) and concentration (t133 = −3.84; p 〈 0.0007, Cohen’s d = 0.69, 95% CI (0.33, 1.05)), as well as having higher academic performance (Z133 = −2.84; p 〈 0.0035, Cohen’s d = 0.39, 95% CI (0.04, 0.75)). Cardiorespiratory fitness was the measure of physical fitness that best explained these relationships. The results suggest that maintaining and improving the physical fitness of children and adolescents may help their brain function develop better.
    Print ISSN: 1661-7827
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    Impact of the DFIG-Based Wind Farm Connection on the Fault Component-Based Directional Relay and a Mitigation Countermeasure (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: With high sensitivity and strong tolerance capability for the fault resistance, the fault component-based directional relay (FCBDR) has drawn considerable attention from industry and academia. However, the best application environment for FCBDR no longer exists when considering the large-scale connection of the doubly fed induction generator (DFIG)-based wind farms. Through a detailed analysis of the superimposed impedance of DFIG, this paper reveals that the performances of FCBDRs may be shown negatively impacted by the fault behaviors of DFIG when the crowbar protection inputs. In addition, this paper proposes a mitigation countermeasure to deal with those issues. The proposed countermeasure takes advantage of the different superimposed impedance features of DFIG compared with that of the synchronous generator (SG) to enhance the adaptability of the conventional FCBDRs. Extensive simulation results show that the proposed countermeasure can differentiate the fault direction clearly under different fault conditions.
    Electronic ISSN: 1996-1073
    Topics: Energy, Environment Protection, Nuclear Power Engineering
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    Marine Propulsion System Failures—A Review (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Failures of marine propulsion components or systems can lead to serious consequences for a vessel, cargo and the people onboard a ship. These consequences can be financial losses, delay in delivery time or a threat to safety of the people onboard. This is why it is necessary to learn about marine propulsion failures in order to prevent worst-case scenarios. This paper aims to provide a review of experimental, analytical and numerical methods used in the failure analysis of ship propulsion systems. In order to achieve that, the main causes and failure mechanisms are described and summarized. Commonly used experimental, numerical and analytical tools for failure analysis are given. Most indicative case studies of ship failures describe where the origin of failure lies in the ship propulsion failures (i.e., shaft lines, crankshaft, bearings, foundations). In order to learn from such failures, a holistic engineering approach is inevitable. This paper tries to give suggestions to improve existing design procedures with a goal of producing more reliable propulsion systems and taking care of operational conditions.
    Electronic ISSN: 2077-1312
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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    Determination of Lidar Ratio for Major Aerosol Types over Western North Pacific Based on Long-Term MPLNET Data (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: East Asia is the most complex region in the world for aerosol studies, as it encounters a lot of varieties of aerosols, and aerosol classification can be a challenge in this region. In the present study, we focused on the relationship between aerosol types and aerosol optical properties. We analyzed the long-term (2005–2012) data of vertical profiles of aerosol extinction coefficients, lidar ratio (Sp), and other aerosol optical properties obtained from a NASA Micro-Pulse Lidar Network and Aerosol Robotic Network site in northern Taiwan, which frequently receives Asian continental outflows. Based on aerosol extinction vertical profiles, the profiles were classified into two types: type 1 (single-layer structure) and type 2 (two-layer structure). Fall season (October–November) was the prevailing season for the Type 1, whereas type 2 mainly happened in spring (March–April). In type 1, air masses normally originated from three regional sectors, i.e., Asia continental (AC), Pacific Ocean (PO), and Southeast Asia (SA). The mean Sp values were 39 ± 17 sr, 30 ± 12 sr, and 38 ± 18 sr for the AC, PO, and SA sectors, respectively. The Sp results suggested that aerosols from the AC sector contained dust and anthropogenic particles, and aerosols from the PO sector were most likely sea salts. We further combined the EPA dust event database and backward trajectory analysis for type 2. Results showed that Sp was 41 ± 14 sr and 53 ± 21 sr for dust storm and biomass-burning events, respectively. The Sp for biomass-burning events in type 2 showed two peaks patterns. The first peak occurred within range of 30–50 sr corresponding to urban pollutant, and the second peak occurred within range of 60–80 sr in relation to biomass burning. Finally, our study summarized the Sp values for four major aerosol types over northern Taiwan, viz., urban (42 ± 18 sr), dust (34 ± 6 sr), biomass-burning (69 ± 12 sr), and oceanic (30 ± 12 sr). Our findings provide useful references for aerosol classification and air pollution identification over the western North Pacific.
    Electronic ISSN: 2072-4292
    Topics: Architecture, Civil Engineering, Surveying , Geography
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    The Transportability of a Game-Based Learning Approach to Undergraduate Mechanical Engineering Education: Effects on Student Conceptual Understanding, Engagement, and Experience (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Many game-based instructional designs have demonstrated effectiveness for a variety of educational outcomes, although typically in limited contexts. In this article, we report the results of a four-year study testing the extent to which a game-based learning approach to undergraduate engineering education demonstrating promising results in a university course was transportable to other engineering courses and universities. We evaluated students’ conceptual understanding, emotional engagement (with the Experience Sampling Method), and experience when using the video game, Spumone, for their coursework compared to a textbook-based control condition. Multilevel models and other quantitative analyses showed that the effect of the experimental condition (i.e., game-based) on conceptual understanding and student engagement was not significant. Based on a content analysis of students’ feedback, however, the students reported a positive experience with game-based learning for their assignments overall. Areas of need towards successful implementation of the game-based learning intervention were also examined. This study has important implications for the salience of implementation issues including adequate training and continuing teacher professional development, and ongoing supports for instructors and students to aid in the learning of concepts that the game was intended to teach.
    Electronic ISSN: 2071-1050
    Topics: Energy, Environment Protection, Nuclear Power Engineering
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    Analyzing Spatiotemporal Variation Modes and Industry-Driving Force Research Using VIIRS Nighttime Light in China (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Urbanization is a complex process closely involving the economy, society, and population. While monitoring urban development and exploring the industry-driving force in a real-time and effective way are the prerequisites for optimizing industry structure, narrowing the urban development gap, and achieving sustainable development. Nighttime light is an effective tool to monitor urban development from a macro perspective. However, the systematic research of nighttime light spatiotemporal variation modes and the industry-driving force of urban nighttime light are still unknown. Considering these issues, this paper analyzes the spatiotemporal variation modes of the average light index (ALI) and investigates the industry-driving force of ALI in 100 major prefecture-level cities across China mainland based on National Polar-Orbiting Partnership Satellite Visible Infrared Imaging Radiometer Suite (NPP VIIRS). The conclusions are as following three aspects. First, ALI is observed a funnel pattern among four regions in spatial dimension, with low in center and high in the surrounding, and it shows 5 variation modes (“W,” “√,” “Exponent,” “Logarithm,” and “N”) in temporal dimension, of which the “√” mode accounts for the highest proportion (60%). Second, the industry structure is closely related to ALI. Besides, the factor analysis result illustrates that the secondary and tertiary industry are the driving industries of ALI. Third, the classification result based on the industry contribution rate indicates that cities driven by different industries show significant spatial distribution differences. The three major industry-driving cities are mainly distributed in central and western regions, the secondary and tertiary industry-driving cities are evenly distributed, and the tertiary industry-driving cities are mainly distributed in provincial capitals. From 2013 to 2018, the fluctuation of city distribution driven by different industries changes obviously. The number of tertiary industry-driving cities increases steadily and the three major industry-driving cities are distributed wider spatially. Additionally, the impacts of location and raw coal on ALI are discussed. In general, these findings are essential to further research urban development mode and can be considered as the reference to narrow urban development gap.
    Electronic ISSN: 2072-4292
    Topics: Architecture, Civil Engineering, Surveying , Geography
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    Polylidar3D-Fast Polygon Extraction from 3D Data (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: Flat surfaces captured by 3D point clouds are often used for localization, mapping, and modeling. Dense point cloud processing has high computation and memory costs making low-dimensional representations of flat surfaces such as polygons desirable. We present Polylidar3D, a non-convex polygon extraction algorithm which takes as input unorganized 3D point clouds (e.g., LiDAR data), organized point clouds (e.g., range images), or user-provided meshes. Non-convex polygons represent flat surfaces in an environment with interior cutouts representing obstacles or holes. The Polylidar3D front-end transforms input data into a half-edge triangular mesh. This representation provides a common level of abstraction for subsequent back-end processing. The Polylidar3D back-end is composed of four core algorithms: mesh smoothing, dominant plane normal estimation, planar segment extraction, and finally polygon extraction. Polylidar3D is shown to be quite fast, making use of CPU multi-threading and GPU acceleration when available. We demonstrate Polylidar3D’s versatility and speed with real-world datasets including aerial LiDAR point clouds for rooftop mapping, autonomous driving LiDAR point clouds for road surface detection, and RGBD cameras for indoor floor/wall detection. We also evaluate Polylidar3D on a challenging planar segmentation benchmark dataset. Results consistently show excellent speed and accuracy.
    Electronic ISSN: 1424-8220
    Topics: Chemistry and Pharmacology , Electrical Engineering, Measurement and Control Technology
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    Portable L-Band Radiometer (PoLRa): Design and Characterization (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: A low-mass and low-volume dual-polarization L-band radiometer is introduced that has applications for ground-based remote sensing or unmanned aerial vehicle (UAV)-based mapping. With prominent use aboard the ESA Soil Moisture and Ocean Salinity (SMOS) and NASA Soil Moisture Active Passive (SMAP) satellites, L-band radiometry can be used to retrieve environmental parameters, including soil moisture, sea surface salinity, snow liquid water content, snow density, vegetation optical depth, etc. The design and testing of the air-gapped patch array antenna is introduced and is shown to provide a 3-dB full power beamwidth of 37°. We present the radio-frequency (RF) front end design, which uses direct detection architecture and a square-law power detector. Calibration is performed using two internal references, including a matched resistive source (RS) at ambient temperature and an active cold source (ACS). The radio-frequency (RF) front end does not require temperature stabilization, due to characterization of the ACS noise temperature by sky measurements. The ACS characterization procedure is presented. The noise equivalent delta (Δ) temperature (NEΔT) of the radiometer is ~0.14 K at 1 s integration time. The total antenna temperature uncertainty ranges from 0.6 to 1.5 K.
    Electronic ISSN: 2072-4292
    Topics: Architecture, Civil Engineering, Surveying , Geography
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    Joint Pricing and Ordering Problem with Charitable Donations (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: Finding the correct pricing strategy for a product with multiple versions is an issue for retailers from various industries. In this paper, joint pricing and ordering problem is considered for a product that has two versions at each selling period. Two models, namely with or without the donation option, are analyzed and optimality conditions and monotonicity properties of the decision variables are characterized. When demands of products depend on prices of both versions, donating part of old product inventory would be more profitable for the retailer. Moreover, the donation model would result in less wasted inventory, contributing to sustainability and goals of green economy. Analytical results are supported with numerical analysis of a realistic case.
    Electronic ISSN: 2071-1050
    Topics: Energy, Environment Protection, Nuclear Power Engineering
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    Life Cycle Assessment of Alternative Ship Fuels for Coastal Ferry Operating in Republic of Korea (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: In this study, the environmental impacts of various alternative ship fuels for a coastal ferry were assessed by the life cycle assessment (LCA) analysis. The comparative study was performed with marine gas oil (MGO), natural gas, and hydrogen with various energy sources for a 12,000 gross tonne (GT) coastal ferry operating in the Republic of Korea (ROK). Considering the energy imports of ROK, i.e., MGO from Saudi Arabia and natural gas from Qatar, these countries were chosen to provide the MGO and the natural gas for the LCA. The hydrogen is considered to be produced by steam methane reforming (SMR) from natural gas with hard coal, nuclear energy, renewable energy, and electricity in the ROK model. The lifecycles of the fuels were analyzed in classifications of Well-to- Tank, Tank-to-Wake, and Well-to-Wake phases. The environmental impacts were provided in terms of global warming potential (GWP), acidification potential (AP), photochemical potential (POCP), eutrophication potential (EP), and particulate matter (PM). The results showed that MGO and natural gas cannot be used for ships to meet the International Maritime Organization’s (IMO) 2050 GHG regulation. Moreover, it was pointed out that the energy sources in SMR are important contributing factors to emission levels. The paper concludes with suggestions for a hydrogen application plan for ships from small, nearshore ships in order to truly achieve a ship with zero emissions based on the results of this study.
    Electronic ISSN: 2077-1312
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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    Study on the Collapse Process of Cavitation Bubbles Near the Concave Wall by Lattice Boltzmann Method Pseudo-Potential Model (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: In this paper, the lattice Boltzmann pseudo-potential model coupled the Carnahan–Starling (C-S) equation of state and Li’s force scheme are used to study the collapse process of cavitation bubbles near the concave wall. It mainly includes the collapse process of the single and double cavitation bubbles in the near-wall region. Studies have shown that the collapse velocity of a single cavitation bubble becomes slower as the additional pressure reduces, and the velocity of the micro-jet also decreases accordingly. Moreover, the second collapse of the cavitation bubble cannot be found if the additional pressure reduces further. When the cavitation bubble is located in different angles with vertical direction, its collapse direction is always perpendicular to the wall. If the double cavitation bubbles are arranged vertically, the collapse process of the upper bubble will be quicker, as the relative distance increases. When the relative distance between the bubbles is large enough, no second collapse can be found for the upper bubble. On the other hand, when two cavitation bubbles are in the horizontal arrangement, the suppression effect between cavitation bubbles decreases as the relative distance between the bubbles increases and the collapse position of cavitation bubbles moves from the lower part to the upper part.
    Electronic ISSN: 1996-1073
    Topics: Energy, Environment Protection, Nuclear Power Engineering
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    Organ Contouring for Lung Cancer Patients with a Seed Generation Scheme and Random Walks (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-26
    Description: In this study, we proposed a semi-automated and interactive scheme for organ contouring in radiotherapy planning for patients with non-small cell lung cancers. Several organs were contoured, including the lungs, airway, heart, spinal cord, body, and gross tumor volume (GTV). We proposed some schemes to automatically generate and vanish the seeds of the random walks (RW) algorithm. We considered 25 lung cancer patients, whose computed tomography (CT) images were obtained from the China Medical University Hospital (CMUH) in Taichung, Taiwan. The manual contours made by clinical oncologists were taken as the gold standard for comparison to evaluate the performance of our proposed method. The Dice coefficient between two contours of the same organ was computed to evaluate the similarity. The average Dice coefficients for the lungs, airway, heart, spinal cord, and body and GTV segmentation were 0.92, 0.84, 0.83, 0.73, 0.85 and 0.66, respectively. The computation time was between 2 to 4 min for a whole CT sequence segmentation. The results showed that our method has the potential to assist oncologists in the process of radiotherapy treatment in the CMUH, and hopefully in other hospitals as well, by saving a tremendous amount of time in contouring.
    Electronic ISSN: 1424-8220
    Topics: Chemistry and Pharmacology , Electrical Engineering, Measurement and Control Technology
    Published by Molecular Diversity Preservation International
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  • 96
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    Modelling and Experimental Investigation on the Settling Rate of Kaolinite Particles in Non-Ideal Sedimentation Stage under Constant Gravity (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: We compared the catalytic effects of two polymers (soluble starch and apple pectin) on the flocculation of kaolinite suspension. Moreover, the relationship between the zeta potential value and the time when kaolin particle sedimentation occurred was verified, and the mechanism of flocculation was analyzed. Additionally, a constitutive model was proposed to simulate the non-ideal sedimentation of clay particles in an aqueous system under constant gravity. This model not only considers the inhomogeneity of the solute but also simulates the change in clay concentration with time during the deposition process. This model proposes a decay constant (α) and sedimentation coefficient (s). The model can also be used to calculate the instantaneous sedimentation rate of the clay suspensions at any time and any depth for the settling cylinder. These sedimentary characteristics were simulated by adopting the established deposition model. The results show that the model is capable of predicting the time required for the complete sedimentation of particles in the aqueous system, suggesting the feasibility of engineering wastewater treatment, site dredging, etc.
    Electronic ISSN: 1996-1944
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Published by Molecular Diversity Preservation International
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  • 97
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    Feature Selection on 2D and 3D Geometric Features to Improve Facial Expression Recognition (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: An essential aspect in the interaction between people and computers is the recognition of facial expressions. A key issue in this process is to select relevant features to classify facial expressions accurately. This study examines the selection of optimal geometric features to classify six basic facial expressions: happiness, sadness, surprise, fear, anger, and disgust. Inspired by the Facial Action Coding System (FACS) and the Moving Picture Experts Group 4th standard (MPEG-4), an initial set of 89 features was proposed. These features are normalized distances and angles in 2D and 3D computed from 22 facial landmarks. To select a minimum set of features with the maximum classification accuracy, two selection methods and four classifiers were tested. The first selection method, principal component analysis (PCA), obtained 39 features. The second selection method, a genetic algorithm (GA), obtained 47 features. The experiments ran on the Bosphorus and UIVBFED data sets with 86.62% and 93.92% median accuracy, respectively. Our main finding is that the reduced feature set obtained by the GA is the smallest in comparison with other methods of comparable accuracy. This has implications in reducing the time of recognition.
    Electronic ISSN: 1424-8220
    Topics: Chemistry and Pharmacology , Electrical Engineering, Measurement and Control Technology
    Published by Molecular Diversity Preservation International
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  • 98
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    Automatic Detection of Regional Snow Avalanches with Scattering and Interference of C-band SAR Data (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Avalanche disasters are extremely destructive and catastrophic, often causing serious casualties, economic losses and surface erosion. However, far too little attention has been paid to utilizing remote sensing mapping avalanches quickly and automatically to mitigate calamity. Such endeavors are limited by formidable natural conditions, human subjective judgement and insufficient understanding of avalanches, so they have been incomplete and inaccurate. This paper presents an objective and widely serviceable method for regional auto-detection using the scattering and interference characteristics of avalanches extracted from Sentinel-1 SLC images. Six indices are established to distinguish avalanches from surrounding undisturbed snow. The active avalanche belts in Kizilkeya and Aktep of the Western TianShan Mountains in China lend urgency to this research. Implementation found that smaller avalanches can be consistently identified more accurately in descending images. Specifically, 281 and 311 avalanches were detected in the ascending and descending of Kizilkeya, respectively. The corresponding numbers on Aktep are 104 and 114, respectively. The resolution area of single avalanche detection can reach 0.09 km2. The performance of the model was excellent in all cases (areas under the curve are 0.831 and 0.940 in descending and ascending of Kizilkeya, respectively; and 0.807 and 0.938 of Aktep, respectively). Overall, the evaluation of statistical indices are POD 〉 0.75, FAR 〈 0.34, FOM 〈 0.13 and TSS 〉 0.75. The results indicate that the performance of the innovation proposed in this paper, which employs multivariate comprehensive descriptions of avalanche characteristics to actualize regional automatic detection, can be more objective, accurate, applicable and robust to a certain extent. The latest and more complete avalanche inventory generated by this design can effectively assist in addressing the increasingly severe avalanche disasters and improving public awareness of avalanches in alpine areas.
    Electronic ISSN: 2072-4292
    Topics: Architecture, Civil Engineering, Surveying , Geography
    Published by Molecular Diversity Preservation International
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  • 99
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    Systematic Literature Review—Effects of PSS on Sustainability Based on Use Case Assessments (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: Product-service systems (PSS) are often presented as an inherently sustainable business model. The argumentation is often based on theoretical considerations, which cite circular economy (CE) characteristics in PSS business models as an explanation. In this paper we examined to what extent positive and negative sustainability effects of PSS could actually be observed, based on use cases. For this purpose, we conducted a systematic literature review and analyzed the statements on sustainability effects based on the triple bottom line approach. We find that positive sustainability effects, especially on the environmental sustainability of PSS, are described disproportionately often, which may be indicating a possible publication bias. In addition, the methods used to derive statements on sustainability effects are very heterogeneous and often unsystematic, making it difficult to compare the described effects. Furthermore, we were able to identify drivers that are particularly often considered in literature to be responsible for sustainability effects. As a result, we were able to derive direct implications for future research in the field of sustainability assessment of PSS.
    Electronic ISSN: 2071-1050
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Published by Molecular Diversity Preservation International
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  • 100
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    The Development of a CO2 Emission Coefficient for Medium- and Heavy-Duty Vehicles with Different Road Slope Conditions Using Multiple Linear Regression, and Considering the Health Effects (2020)
    Molecular Diversity Preservation International
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    Publication Date: 2020-08-27
    Description: The current studies on carbon dioxide (CO2) emissions and the impacts on public health focus mainly on evaluating CO2 emissions from two types of emission sources. The first is a fixed source type from industrial plants, which can be controlled or easily evaluated. The second is a mobile source type from the transport sector, especially from medium- and heavy-duty vehicles (MHDVs), which produce high emissions. However, the common methods of evaluation of the average value of CO2 emissions per kilometer of a vehicle use a general Intergovernmental Panel on Climate Change (IPCC) model that does not consider the topography or road conditions. This affects the accuracy of CO2 emission assessments and, in turn, affects the accuracy of any analysis needed to establish health policies and the management of public health within the affected area. In this paper, therefore, we present the development of emission coefficient calculations with varying topography conditions for MHDVs with consideration of the health effects on the populace. The study area was the Asian highway network in Thailand that passes through all regions and is geographically diverse. Data were collected from the Department of Highway’s records, global positioning system (GPS) and electronic control unit (ECU) with data consisting of road data, slope, distance, traffic level and vehicle weight, as well as fuel consumption along the transportation route. To analyze and map out the correlation of the CO2 emission coefficients for each road slope, we determined the coefficient of the CO2 emissions using multiple linear regression analysis and validated this using Huber–White robust standard errors for heteroscedasticity. This method was more cost-efficient and time-efficient compared to the conventional approaches. We also created CO2 emission maps with risk points for health effects, and we propose policy designs and plans to manage the traffic level in each of these areas prone to higher levels of such emissions.
    Electronic ISSN: 2071-1050
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Published by Molecular Diversity Preservation International
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