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  • 548  (13)
  • ddc:330  (13)
  • 631.4  (10)
  • English  (35)
  • Russian  (1)
  • 2020-2022  (36)
  • 1940-1944
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  • English  (35)
  • Russian  (1)
  • German  (13)
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  • 1
    Publication Date: 2021-04-14
    Description: Pyrroloquinoline quinone (PQQ) is an important cofactor of calcium‐ and lanthanide‐dependent alcohol dehydrogenases, and has been known for over 30 years. Crystal structures of Ca–MDH enzymes (MDH is methanol dehydrogenase) have been known for some time; however, crystal structures of PQQ with biorelevant metal ions have been lacking in the literature for decades. We report here the first crystal structure analysis of a Ca–PQQ complex outside the protein environment, namely, poly[[undecaaquabis(μ‐4,5‐dioxo‐4,5‐dihydro‐1H‐pyrrolo[2,3‐f]quinoline‐2,7,9‐tricarboxylato)tricalcium(II)] dihydrate], {[Ca3(C14H3N2O8)2(H2O)11]·2H2O}n. The complex crystallized as Ca3PQQ2·13H2O with Ca2+ in three different positions and PQQ3−, including an extensive hydrogen‐bond network. Similarities and differences to the recently reported structure with biorelevant europium (Eu2PQQ2) are discussed.
    Description: Pyrroloquinoline quinone (PQQ) is an important cofactor of calcium‐ and lanthanide‐dependent alcohol dehydrogenases. The crystal structure of a Ca–PQQ complex (Ca3PQQ2·13H2O) is reported for the first time outside a protein environment. image
    Description: research
    Keywords: 548 ; pyrroloquinoline quinone ; calcium ; PQQ ; methanol dehydrogenase ; crystal structure ; FID-GEO-DE-7
    Language: English
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  • 2
    Publication Date: 2021-08-10
    Description: During evaporation of natural and synthetic K–Mg–Cl brines, the formation of almost square plate-like crystals of potassium carnallite (potassium chloride magnesium dichloride hexahydrate) was observed. A single-crystal structure analysis revealed a monoclinic cell [a = 9.251 (2), b = 9.516 (2), c = 13.217 (4) Å, β = 90.06 (2)° and space group C2/c]. The structure is isomorphous with other carnallite-type compounds, such as NH4Cl·MgCl2·6H2O. Until now, natural and synthetic carnallite, KCl·MgCl2·6H2O, was only known in its orthorhombic form [a = 16.0780 (3), b = 22.3850 (5), c = 9.5422 (2) Å and space group Pnna].
    Keywords: 548 ; crystallization ; metastable ; monoclinic ; potassium carnallite ; crystal structure ; potash ; fertilizer
    Language: English
    Type: article
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  • 3
    Publication Date: 2021-07-23
    Description: MgCO3·MgCl2·7H2O is the only known neutral magnesium carbonate containing chloride ions at ambient conditions. According to the literature, only small and twinned crystals of this double salt could be synthesised in a concentrated solution of MgCl2. For the crystal structure solution, single-crystal diffraction was carried out at a synchrotron radiation source. The monoclinic crystal structure (space group Cc) exhibits double chains of MgO octahedra linked by corners, connected by carbonate units and water molecules. The chloride ions are positioned between these double chains parallel to the (100) plane. Dry MgCO3·MgCl2·7H2O decomposes in the air to chlorartinite, Mg2(OH)Cl(CO3)·nH2O (n = 2 or 3). This work includes an extensive characterization of the title compound by powder X-ray diffraction, thermal analysis, SEM and vibrational spectroscopy.
    Keywords: 548 ; magnesium ; carbonate ; chloride ; hydrate ; synchrotron ; twinning ; crystal structure
    Language: English
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  • 4
    Publication Date: 2021-07-24
    Description: Relativistic electron diffraction depends on linear and quadratic terms in the electric potential, the latter being neglected in the frequently used relativistically corrected Schrödinger equation. The quadratic electric potential term modifies atomic scattering amplitudes in particular for large-angle scattering and backscattering. The respective correction increases with increasing scattering angle, increasing atomic number and increasing kinetic energy. Conventional tabulations for electron scattering and its large-angle extrapolations can be amended in closed form by a universal correction based on the screened Coulomb potential squared.
    Keywords: 548 ; electron diffraction ; atomic scattering factors ; relativity theory ; Schrödinger equation
    Language: English
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  • 5
    Publication Date: 2021-08-06
    Description: Energy poverty is high up on national and European Union policy agendas. A number of possible indicators to measure the issue have been identified in the literature, but comparable data with European coverage is scarce. The EU Commission thus proposes four independent indicators on the "EU Energy Poverty Observatory" based on self-reported items from the pan-European surveys on income and living conditions (SILC) and household budgets (HBS). It is of increasing public interest to analyse social impacts of energy policies, and quantify energy poverty indicators also from modelling. This paper first shortly outlines how the expenditure-based indicators using HBS micro data may be directly linked to existing macroeconomic models through their defining variables (energy expenditure and income). As endogenous modelling based on micro data is difficult, the link may be country-specific elasticities. The main contribution of the paper is a systematic in-depth sensitivity analysis of the two indicators to changes in income and energy expenditure following varying patterns in the underlying distributions of the micro data. The results may be used by future soft links to models. The results display sometimes counterintuitive effects. We find that whether these indicators increase/decrease after a change of income or energy expenditure largely depends on the specific country-wise income and energy expenditure distribution between households on a micro-level. Due to their definition, the examined indicators are especially sensitive, when income changes alter the indicator threshold values, which in these cases are the median values in underlying distributions. We discuss these findings and relate them to several indicator shortcomings and potential remedies through changes in indicator definition.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 6
    Publication Date: 2021-08-06
    Description: In order to calculate the financial return of energy efficiency measures, a cost-benefit analysis (CBA) is a proven tool for investors. Generally, however, most CBAs for investors have a narrow focus, which is - simply speaking - on investment costs compared with energy cost savings over the life span of the investment. This only provides part of the full picture. Ideally, a comprehensive or extended CBA would take additional benefits as well as additional costs into account. The objective of this paper is to reflect upon integrating into a CBA two important cost components: transaction costs and energy efficiency services - and how they interact. Even though this concept has not been carried out to the knowledge of the authors, we even go a step further to try to apply this idea. In so doing, we carried out a meta-analysis on relevant literature and existing data and interviewed a limited number of energy experts with comprehensive experience in carrying out energy services. Even though data is hardly available, we succeeded in constructing three real-world cases and applied an extended CBA making use of information gathered on transaction costs and energy services costs. We were able to show that, despite these additional cost components, the energy efficiency measures are economically viable. Quantitative data was not available on how energy services reduce transaction costs; more information on this aspect could render our results even more positive. Even though empirical and conceptual research must intensify efforts to design an even more comprehensive CBA, these first-of-its-kind findings can counterargue those that believe energy efficiency is not worth it (in monetary terms) due to transaction costs or energy services costs. In fact, this is good news for energy efficiency and for those that seek to make use of our findings to argue in favor of taking up energy efficiency investments in businesses.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 7
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2021-05-18
    Description: The European Union (EU) has established that the goal of achieving climate neutrality by 2050 as a key driver of innovation and growth for industry and the economy in the EU. In addition to offering great opportunities, this also poses considerable challenges for the European economy and, for the most part, for basic industries, which are particularly emission-intensive and face strong international competition. An integrated climate and industry strategy is of central importance to protecting the climate, since the production of steel, cement, basic chemicals, glass, paper, and other materials in the EU and worldwide accounts for roughly one fifth of total greenhouse gas emissions. Even in a greenhouse gas-neutral future, we will not be able to fully eliminate our need for these materials. At the same time, it is particularly challenging to produce these materials without creating emissions given the state of technology and the necessary infrastructures. This applies above all to the question of how large amounts of green energy, including electricity and hydrogen, can be produced at competitive prices. Analyses show that despite the considerable costs involved in process changeover, the costs of transforming the raw materials industry are acceptable to society as a whole, given that the additional costs usually only increase the price of the end products by a few percentage points. However, in the case of crude steel or cement, the price would increase by between one third and 100 per cent. Since almost all raw materials manufacturers face strong global market competition, in most cases they are not able to bankroll the investments in climate-neutral production and the required energy infrastructure without outside support. This paper outlines an integrated climate industrial policy package that allows the EU to utilise its existing technological leadership in many of these industries to build a greenhouse gas-neutral raw materials industry.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 8
    Publication Date: 2021-05-06
    Description: In the light of Germany's chosen path towards the energy transition, the regulatory framework has changed considerably. New players have succeeded in entering the market, and renewable energies have become increasingly competitive. Greater electrification of the transport and heating sectors will be needed in the future to achieve national climate targets. Against this background, Germany's big energy companies need to be sure that their sales will increase. However, they were unable to anticipate this development, and made strategic mistakes in the past. The development of sustainable business models in line with the energy transition failed to materialize. Now it is becoming increasingly clear that companies must create new business models to survive in the long term. These business models have to keep with the tradition, whilst meeting the needs of low-carbon power supplies. In this paper, we will examine the past and future challenges of the four energy companies and develop a proposal for evaluating sustainable business models. For this purpose, we use the multi-level perspective to categorize developments in the electricity market over the last 50 years, and then apply a multi-criteria analysis to derive five suitable business models from the results.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 9
    Publication Date: 2021-05-04
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 10
    Publication Date: 2021-07-05
    Description: This chapter turns to the measurement of performance in delivering corporate and ecosystem purposes. The metrics are designed to capture the pain points in the ecosystem that need to be addressed and the success of the intervention in addressing them. This requires measures of non-financial as well as financial performance. The chapter provides an overview of measurements of non-financial forms of capital: natural, human, and social. In examining natural capital, it contrasts input measures that record the amount of natural resources that are used in the production process and output measures that examine the impact of the inputs on products, emissions, waste, etc. It notes that measuring inputs is in general more straightforward than outputs and it therefore argues that natural capital metrics should be constructed around inputs rather than outputs.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 11
    Publication Date: 2021-05-18
    Description: In this paper, we aim to present a comprehensive analysis on the emerging phenomenon of distributed innovation in commons-based peer production (CBPP) platforms. Starting with the exploration of the widely held belief on value-creation confined to industrial settings, we raise several questions regarding the feasibility of, and a need for, an inclusive innovation process that can tap grassroots capacity into both traditional (industrial research and development) and emerging (peer-to-peer) innovation models to yield sustainable solutions. In particular, we explore the emergence and structuration of digital innovations in the maker movement, as it presents an alternative construct of innovation wherein access to and sharing of knowledge is predominantly distributed. With innovation outcomes often freely revealed, its very structuration could pose a principal challenge to our conceptualizations of value creation and competitive advantage in the current economic model. Drawing from responses received from 200 collaborative innovation platforms, six semi‐structured interviews focusing on socio-technical innovation cases, as well as four in-depth narrative interviews with maker turned entrepreneurs, we present a detailed analysis on the topology of network, typology of actors, as well as the underlying innovation ecosystem in CBPP networks in Germany. In doing so, we contribute to the conceptualization of peer-to-peer distributed innovations in collaborative platforms.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 12
    Publication Date: 2021-07-05
    Description: The data centre industry (DCI) has grown from zero in the 1980s, to enabling 60% of the global population to be connected in 2021 via 7.2 million data centres. The DCI is based on a linear economy and there is an urgent need to transform to a Circular Economy to establish a secure supply chain and ensure an economically stable and uninterrupted service, which is particularly difficult in an industry that is comprised of ten insular subsectors. This paper describes the CEDaCI project which was established to address the challenge in this unique sector; this ground-breaking project employs a whole systems approach, Design Thinking and the Double Diamond methods, which rely on people/stakeholder engagement throughout. The paper reviews and assesses the impact of these methods and project to date, using quantitative and qualitative research, via an online sectoral survey and interviews with nine data centre and IT industry experts. The results show that the project is creating positive impact and initiating change across the sector and that the innovative output (designs, business models, and a digital tool) will ensure that sectoral transformation continues; the project methods and structure will also serve as an exemplar for other sectors.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 13
    Publication Date: 2021-09-27
    Description: It is shown that it is possible to perform combined X-ray and neutron single-crystal studies in the same diamond anvil cell (DAC). A modified Merrill–Bassett DAC equipped with an inflatable membrane filled with He gas has been developed. It can be used on laboratory X-ray and synchrotron diffractometers as well as on neutron instruments. The data processing procedures and a joint structural refinement of the high-pressure synchrotron and neutron single-crystal data are presented and discussed for the first time.
    Keywords: 548 ; single-crystal X-ray diffraction ; single-crystal neutron diffraction ; high pressure ; diamond anvil cells
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  • 14
    Publication Date: 2021-09-27
    Description: White-beam X-ray topography has been performed to provide direct evidence of micro-voids in dislocation-free high-purity germanium single crystals. The voids are visible because of a dynamical diffraction contrast. It is shown that voids occur only in dislocation-free parts of the crystal and do not show up in regions with homogeneous and moderate dislocation density. It is further suggested that the voids originate from clustering of vacancies during the growth process. A general method is proposed to verify the presence of voids for any crystalline material of high structural perfection.
    Keywords: 548 ; X-ray topography ; dynamical theory ; high-purity germanium ; vacancies ; voids ; dislocation density ; diffraction contrast
    Language: English
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  • 15
    Publication Date: 2021-10-07
    Description: High-quality single-crystal X-ray diffraction measurements are a prerequisite for obtaining precise and reliable structure data and electron densities. The single crystal should therefore fulfill several conditions, of which a regular defined shape is of particularly high importance for compounds consisting of heavy elements with high X-ray absorption coefficients. The absorption of X-rays passing through a 50 µm-thick LiNbO3 crystal can reduce the transmission of Mo Kα radiation by several tens of percent, which makes an absorption correction of the reflection intensities necessary. In order to reduce ambiguities concerning the shape of a crystal, used for the necessary absorption correction, a method for preparation of regularly shaped single crystals out of large samples is presented and evaluated. This method utilizes a focused ion beam to cut crystals with defined size and shape reproducibly and carefully without splintering. For evaluation, a single-crystal X-ray diffraction study using a laboratory diffractometer is presented, comparing differently prepared LiNbO3 crystals originating from the same macroscopic crystal plate. Results of the data reduction, structure refinement and electron density reconstruction indicate qualitatively similar values for all prepared crystals. Thus, the different preparation techniques have a smaller impact than expected. However, the atomic coordinates, electron densities and atomic charges are supposed to be more reliable since the focused-ion-beam-prepared crystal exhibits the smallest extinction influences. This preparation technique is especially recommended for susceptible samples, for cases where a minimal invasive preparation procedure is needed, and for the preparation of crystals from specific areas, complex material architectures and materials that cannot be prepared with common methods (breaking or grinding).
    Keywords: 548 ; X-ray diffraction ; sample preparation ; focused ion beams
    Language: English
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  • 16
    Publication Date: 2021-10-15
    Description: Many soil types in the federal state of Schleswig-Holstein (North Germany) are naturally compacted in the subsoil due to pedo- or geogenic processes (42% of the area) but, due to anthropogenic impacts, the percentage of subsoil compaction has increased further. To determine the overall subsoil compaction status of seven representative soil types in Schleswig-Holstein (≤ 60 cm depth), air capacity (AC), saturated hydraulic conductivity (Ks) and effective bulk density (ρBeff) of 342 soil profiles from the database of the State Agency for Agriculture, Environment and Rural Areas of Schleswig-Holstein (LLUR) were evaluated with respect to critical threshold values (AC 〈 5 Vol.-%, Ks 〈 10 cm day−1, ρBeff 〉 1.7 g cm−3). The compaction status was classified into Classes I–IV, where a harmful subsoil compaction was assumed if both values of AC and Ks simultaneously exceeded (are smaller than) their threshold value (Class IV). Subsoils of (Stagnic) Luvisols and Stagnosols derived from glacial till, as well as those of Fluvic Gleyic Stagnosols of the marshlands, showed a high degree of natural compaction (46%–65% in Class IV). In contrast, sandy subsoil horizons of Podzols and Brunic Arenosols derived from glacifluvial sediments were rarely compacted (〈 13% in Class IV), and possessed the lowest ρBeff, which were similar to Anthrosols. Only 5%–18% of their subsoil horizons exceeded the critical value of 1.7 g cm−3. Additionally, anthropogenic subsoil compaction of at least 6%–10% was verified for (Stagnic) Luvisols and Stagnosols.
    Keywords: 631.4 ; air capacity ; hydraulic conductivity ; soil database ; subsoil compaction
    Language: English
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  • 17
    Publication Date: 2021-10-15
    Description: The concept of ecosystem services (ES) creates understanding of the value of ecosystems for human well-being. With regard to soils, it provides a framework for assessments of soil contributions and soil management impacts. However, a lack of standardization impedes comparisons between assessment studies and the building of synthesis information. The Common International Classification of Ecosystem Services (CICES) is an important step forward, although its application to soils is not without difficulty. CICES version 5.1 defines 83 ES classes, of which only some are relevant for soils. We compiled two subsets of CICES classes: one set of soil-related ES comprising 29 services defined as directly and quantifiably controlled by soils and their properties, processes and functions, and another set of 40 ES defined as being affected by agricultural soil management. Additionally, we conducted a systematic literature review, searching for published lists of soil-related ES that claim completeness. We identified 11 relevant lists. Of all CICES classes, 12 were included in more than 75% of the lists, whereas another 36 classes were included in 25–75% of them. Regarding the suitability of the CICES classification for addressing ES in the context of soils and their agricultural management, we identified constraints, such as overlaps, gaps, and highly specific or very broad class definitions. Close cooperation between the soil research and ES communities could ensure better consideration of soils in future CICES updates. A shortlist of 25 service classes affected by agricultural soil management facilitates a standardized approach and may function as checklists in impact assessments. Highlights: Standardized definitions are needed to allow meta-analysis of ecosystem service studies and improve assessments. CICES defines 83 detailed classes of ecosystem services, suggested as a “default list”. We identified 29 classes as soil related and 40 classes as affected by agricultural soil management. Both subsets facilitate ecosystem service assessments in soil research and comparability of results.
    Keywords: 631.4 ; agriculture ; arable ; CICES ; impact area ; impact assessment ; soil functions ; soil management ; soil properties ; standardization
    Language: English
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  • 18
    Publication Date: 2021-10-15
    Description: The biogeochemical functioning of soils (e.g., soil carbon stabilization and nutrient cycling) is determined at the interfaces of specific soil structures (e.g., aggregates, particulate organic matter (POM) and organo-mineral associations). With the growing accessibility of spectromicroscopic techniques, there is an increase in nano- to microscale analyses of biogeochemical interfaces at the process scale, reaching from the distribution of elements and isotopes to the localization of microorganisms. A widely used approach to study intact soil structures is the fixation and embedding of intact soil samples in resin and the subsequent analyses of soil cross-sections using spectromicroscopic techniques. However, it is still challenging to link such microscale approaches to larger scales at which normally bulk soil analyses are conducted. Here we report on the use of laboratory imaging Vis–NIR spectroscopy on resin embedded soil sections and a procedure for supervised image classification to determine the microscale soil structure arrangement, including the quantification of soil organic matter fractions. This approach will help to upscale from microscale spectromicroscopic techniques to the centimetre and possibly pedon scale. Thus, we demonstrate a new approach to integrate microscale soil analyses into pedon-scale conceptual and experimental approaches. Highlights: Quantification of soil constituents using Vis-NIR spectroscopy. New approach to use resin embedded soil core sections with intact structure. Reproducible quantification of soil constituents important for soil carbon storage. Vis-NIR as promising tool for upscaling from microscale to pdeon scale.
    Keywords: 631.4 ; Alaska ; HySpex ; mineral associated organic matter ; occluded particulate organic matter ; particulate organic matter ; pedogenic iron oxides ; supervised image classification
    Language: English
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  • 19
    Publication Date: 2021-10-15
    Description: Entangled embedded periodic nets and crystal frameworks are defined, along with their dimension type, homogeneity type, adjacency depth and periodic isotopy type. Periodic isotopy classifications are obtained for various families of embedded nets with small quotient graphs. The 25 periodic isotopy classes of depth-1 embedded nets with a single-vertex quotient graph are enumerated. Additionally, a classification is given of embeddings of n-fold copies of pcu with all connected components in a parallel orientation and n vertices in a repeat unit, as well as demonstrations of their maximal symmetry periodic isotopes. The methodology of linear graph knots on the flat 3-torus [0,1)3 is introduced. These graph knots, with linear edges, are spatial embeddings of the labelled quotient graphs of an embedded net which are associated with its periodicity bases.
    Keywords: 548 ; periodic nets ; embedded nets ; coordination polymers ; isotopy types ; crystallographic frameworks
    Language: English
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  • 20
    Publication Date: 2021-10-27
    Description: A common assumption in models of water flow from soil to root is that the soil can be described in terms of its representative or effective behavior. Microscale heterogeneity and structure are thereby replaced by effective descriptions, and their role in flow processes at the root-soil interface is neglected. Here the aim was to explore whether a detailed characterization of the microscale heterogeneity at the scale of a single root impacts the relation between flow rate and pressure gradient. Numerical simulations of water flow toward a root surface were carried out in a two-dimensional domain with a randomized configuration of spatially variable unsaturated hydraulic conductivities and varying boundary conditions, that is, increasing and decreasing root water uptake rates. By employing Matheron's method, the soil hydraulic properties were varied, while the effective hydraulic conductivity (corresponding to the geometric mean) remained unchanged. Results show that domains with a uniform conductivity could not capture important features of water flow and pressure distribution in spatially variable domains. Specifically, increasing heterogeneity at the root-soil interface allowed to sustain higher root water uptake rates but caused a slower recovery in xylem suction after transpiration ceased. The significance of this is that, under critical conditions, when pressure gradients and flow rates are high, microscale heterogeneity may become an important determinant and should not be neglected in adequate descriptions of water flow from soil to root in dry soil.
    Keywords: 631.4 ; effective soil hydraulic conductivity ; leaf water potential ; soil water potential ; root water uptake ; root-soil interface ; soil heterogeneity
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  • 21
    Publication Date: 2021-10-12
    Description: Crystallographic textures, as they develop for example during cold forming, can have a significant influence on the mechanical properties of metals, such as plastic anisotropy. Textures are typically characterized by a non-uniform distribution of crystallographic orientations that can be measured by diffraction experiments like electron backscatter diffraction (EBSD). Such experimental data usually contain a large number of data points, which must be significantly reduced to be used for numerical modeling. However, the challenge in such data reduction is to preserve the important characteristics of the experimental data, while reducing the volume and preserving the computational efficiency of the numerical model. For example, in micromechanical modeling, representative volume elements (RVEs) of the real microstructure are generated and the mechanical properties of these RVEs are studied by the crystal plasticity finite element method. In this work, a new method is developed for extracting a reduced set of orientations from EBSD data containing a large number of orientations. This approach is based on the established integer approximation method and it minimizes its shortcomings. Furthermore, the L1 norm is applied as an error function; this is commonly used in texture analysis for quantitative assessment of the degree of approximation and can be used to control the convergence behavior. The method is tested on four experimental data sets to demonstrate its capabilities. This new method for the purposeful reduction of a set of orientations into equally weighted orientations is not only suitable for numerical simulation but also shows improvement in results in comparison with other available methods.
    Keywords: 548 ; texture reconstruction ; integer approximation ; crystal plasticity ; micromechanical modeling
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  • 22
    Publication Date: 2021-10-13
    Description: The crystal structure of the mineral malayaite has been studied by single-crystal X-ray diffraction at a temperature of 20 K and by calculation of its phonon dispersion using density functional perturbation theory. The X-ray diffraction data show first-order satellite diffraction maxima at positions q = 0.2606 (8)b*, that are absent at room temperature. The computed phonon dispersion indicates unstable modes associated with dynamic displacements of the Ca atoms. The largest-frequency modulus of these phonon instabilities is located close to a wavevector of q = 0.3b*. These results indicate that the malayaite crystal structure is incommensurately modulated by static displacement of the Ca atoms at low temperatures, caused by the softening of an optic phonon with Bg symmetry.
    Keywords: 548 ; modulation ; optic phonon ; titanite ; satellite reflections ; DFPT
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  • 23
    Publication Date: 2021-10-13
    Description: The generalized Darwin–Hamilton equations [Wuttke (2014). Acta Cryst. A70, 429–440] describe multiple Bragg reflection from a thick, ideally imperfect crystal. These equations are simplified by making full use of energy conservation, and it is demonstrated that the conventional two-ray Darwin–Hamilton equations are obtained as a first-order approximation. Then an efficient numeric solution method is presented, based on a transfer matrix for discretized directional distribution functions and on spectral collocation in the depth coordinate. Example solutions illustrate the orientational spread of multiply reflected rays and the distortion of rocking curves, especially if the detector only covers a finite solid angle.
    Keywords: 548 ; mosaic crystals ; multiple scattering ; Darwin–Hamilton equations ; spectral collocation
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  • 24
    Publication Date: 2021-10-13
    Description: Large-scale conversion of natural forest to rubber plantations has taken place for decades in Southeast Asia, help to make it a deforestation hot spot. Besides negative changes in biodiversity, ecosystem water, and carbon budgets, converting forests to plantations often reduced CH4 uptake by soils. The latter process, which might be partly responsible for resumed increase in the growth rate of CH4 atmospheric concentrations since 2006, has not been adequately investigated. We measured soil surface CH4 fluxes during 2014 and 2015 in natural forests and rubber plantations of different age and soil textures in Xishuangbanna, Southwest China—a representative area for this type of land-use change. Natural forest soils were stronger CH4 sinks than rubber soils, with annual CH4 fluxes of −2.41 ± 0.28 and −1.01 ± 0.23 kg C ha−1 yr−1, respectively. Water-filled pore space was the main factor explaining the differences between natural forests and rubber plantations, even reverting rubber soils temporarily from CH4 sink into a methane source during the rainy season in older plantations. Soil nitrate content was often lower under rubber plantations. Added as a model covariate, this factor improved explanation power of the CH4 flux—water-filled pore space regression. Although soils under rubber plantation were more clayey than soils under natural forest, this was not the decisive factor driving higher soil moisture and lower CH4 uptake in rubber soils. Thus, the conversion of forests into rubber plantations exerts a negative impact on the CH4 balance in the tropics and likely contributes to global climate.
    Keywords: 631.4 ; deforestation ; land-use change ; methane ; rubber plantation ; soil moisture ; soil texture ; tropics
    Language: English
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  • 25
    Publication Date: 2021-10-14
    Description: For over a half a century, researchers have been aware of the fact that the physical and chemical characteristics of microenvironments in soils strongly influence the activity, growth and metabolism of microorganisms. However, many aspects of the effect of soil physical characteristics, such as the pore geometry, remain poorly understood. Therefore, the objective of the present research was to determine the influence of soil pore characteristics on the spread of bacteria, observed at the scale relevant to microbes. Pseudomonas fluorescens was introduced in columns filled with 1–2 mm soil aggregates, packed at different bulk densities. Soil microcosms were scanned at 10.87 μm voxel resolution using X-ray computed tomography (CT) to characterize the geometry of pores. Thin sections were prepared to determine the spread and colonization of bacteria. The results showed that average bacterial cell density was 174 cells mm−2 in soil with bulk density of 1.3 g cm−3 and 99 cells mm−2 in soil with bulk density of 1.5 g cm−3. Soil porosity and solid-pore interfaces influence the spread of bacteria and their colonization of the pore space at lower bulk density, resulting in relatively higher bacterial densities in larger pore spaces. The study also demonstrates that thin sectioning of resin-impregnated soil samples can be combined with X-ray CT to visualize bacterial colonization of a 3D pore volume. This research therefore represents a significant step towards understanding how environmental change and soil management impact bacterial diversity in soils. Highlights: We used a quantitative approach to study bacterial spread in soil at scales relevant to microbes. The rate of pseudomonas spread decreased with increased bulk density of soil. Soil porosity and soil-pore interface influence Pseudomonas in lower bulk density soil. Soil structure with different pore characteristics effects spread and activity of bacteria in soil.
    Keywords: 631.4 ; bacterial spread ; fluorescence microscopy ; pore geometry ; soil thin sections ; X-ray computed tomography
    Language: English
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  • 26
    Publication Date: 2021-10-14
    Description: A geoarchaeological soil phosphorus (P) prospection is used to identify a gate within the prehistoric rampart of the Milseburg hillfort (Hesse, Germany). This study compares the application of a P fractionation scheme and P extraction with ammonium-oxalate. We hypothesized that oxalate-extractable P (P-ox) and the related degree of P saturation (DPS) could replace the more expensive and time-consuming fractionation schemes for geoarchaeological investigations. Comparing the results, the P fractionation helped to verify the existence of another section of the prehistoric ramparts and to identify the location of a gate within it. It also helped to discover the archaeologically relevant soil depths in the investigated area. This information could not be retrieved from the P-ox data alone. Soil P-ox contents and DPS values are relatively unspecific with regard to prehistoric land use. However, DPS at least indicates settled versus unsettled areas. Still, the results of the P fractionation more clearly delineate Iron Age land use areas including settlement, non-settlement, rampart, and rampart gap (probable gate). Thus, in geoarchaeological contexts, this method seems to be preferable to a singular P-ox extraction. However, for better results, P-ox determination could be integrated into a P fractionation scheme.
    Keywords: 551.9 ; 631.4 ; Milseburg ; oxalate-extractable phosphorus ; phosphorus fractionation ; phosphorus saturation ; soil phosphorus prospection
    Language: English
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  • 27
    Publication Date: 2021-10-14
    Description: Objective classification of settlement deposits is a prerequisite for understanding human-environment interactions at habitation sites. This paper presents a novel approach combining a relatively fine-scale sampling strategy, a multimethod geoarchaeological investigation of cores and multivariate statistics to aid in the classification and interpretation of complex and intricately stratified archaeological deposits. Heterogeneous settlement deposits, buried soils, colluvial, fluvial, and fluvioglacial sediments from cores retrieved in the Viking settlement Hedeby were investigated using six cost-effectively measurable geoecological parameters: loss on ignition at 550°C, magnetic susceptibility, contents of stones, artifacts, bones, and charcoal with wood. Principal component analysis allowed identifying variables that would sufficiently describe data and cluster analysis enabled the classification of the materials. As a result, 13 classes were distinguished with a detailed and reliable differentiation of materials of natural and cultural genesis. Based on spatial distribution patterns of the classes, hypotheses regarding land use in the adjacent areas were made: Waste disposal in the valley of Hedeby-brook and metallurgic activities north of it. This approach is valuable for coring-based research at settlements, in particular at tightly managed heritage sites, and for surveys to identify potential excavation sites, whereas the set of variables must be adjusted according to local conditions.
    Keywords: 631.4 ; 930.1 ; classification ; cultural layers ; Hedeby ; multivariate statistics ; soil horizons ; Viking Age
    Language: English
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  • 28
    Publication Date: 2021-09-24
    Description: During investigations of the formation of hydrated magnesium carbonates, a sample of the previously unknown magnesium carbonate hexahydrate (MgCO3·6H2O) was synthesized in an aqueous solution at 273.15 K. The crystal structure consists of edge-linked isolated pairs of Mg(CO3)(H2O)4 octahedra and noncoordinating water molecules, and exhibits similarities to NiCO3·5.5H2O (hellyerite). The recorded X-ray diffraction pattern and the Raman spectra confirmed the formation of a new phase and its transformation to magnesium carbonate trihydrate (MgCO3·3H2O) at room temperature.
    Keywords: 548 ; magnesium ; carbonate ; low-temperature hydrate ; Raman spectroscopy ; crystal structure
    Language: English
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  • 29
    Publication Date: 2021-09-06
    Description: Ground data on spectral characteristics of Jordan's soils remain sparse, which makes the interpretation of remote sensing datasets challenging. These are, however, very useful for predicting soil properties and agricultural suitability. Previous studies have shown that soil colours correlate well with degrees of weathering intensity, as indicated by magnetic parameters and dithionite-extractable iron (Fed) contents along a climosequence in northern Jordan. This study enlarges the database by the results of 160 bulk samples that were collected systematically from the soil surface at 40 locations. In addition to soil colour and contents of Fed, we explore mean soil reflectance spectra (MSRS) measured by analytical spectral devices (ASD) and analyse the morphological conditions of the spectra referring to the effects of iron oxides on spectral behaviours. Results show a high correlation of spectral behaviours and colour variations with Fe oxides, and no correlation with soil organic carbon Corg. The influence of the Fe oxide contents is clearly apparent in the visible range (VIS). The presence of CaCO3 increases the reflectance in all spectral ranges. Six soil groups (Gr. I - Gr. VI) were discerned qualitatively and quantitatively in the study area, which largely mirror the intensity of red colour expressed by redness indices. Highlights In northwestern Jordan there is an evident connection between the spectral properties, chemistry and soil colour. This study established a preliminary spectral library of soils in NW Jordan to facilitate the use of remote sensing in soil studies. The morphological properties and statistical analysis of the spectral data show that spectra of soils in NW Jordan are dominated by iron oxides. Spectral properties can be used to characterize the soil colours and types of Fe oxides in soils of Jordan.
    Keywords: 631.4 ; ASD laboratory soil spectroscopy ; CIELAB colour system ; iron oxides ; Mediterranean soils ; soil colour
    Language: English
    Type: article
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  • 30
    Publication Date: 2021-12-03
    Description: In recent years, X-ray speckle-tracking techniques have emerged as viable tools for wavefront metrology and sample imaging applications. These methods are based on the measurement of near-field images. Thanks to their simple experimental setup, high angular sensitivity and compatibility with low-coherence sources, these methods have been actively developed for use with synchrotron and laboratory light sources. Not only do speckle-tracking techniques give the potential for high-resolution imaging, but they also provide rapid and robust characterization of aberrations of X-ray optical elements, focal spot profiles, and sample position and transmission properties. In order to realize these capabilities, software implementations are required that are equally rapid and robust. To address this need, a software suite has been developed for the ptychographic X-ray speckle-tracking technique, an X-ray speckle-based method suitable for highly divergent wavefields. The software suite is written in Python 3, with an OpenCL back end for GPU and multi-CPU core processing. It is accessible as a Python module, through the command line or through a graphical user interface, and is available as source code under Version 3 or later of the GNU General Public License.
    Keywords: 548 ; software ; wavefront metrology ; speckle tracking ; ptychography ; X-ray projection imaging
    Language: English
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  • 31
    Publication Date: 2021-12-03
    Description: The rising popularity and strong increase in the number of electric bicycles make it necessary to consider the built-in resources as well as possible treatments after the use phase. The time lag between the purchase and the occurrence of relevant defects suggests significant increases in defective components. Especially the great dynamics of the market due to regular innovations, product renewals, and the lack of spare parts availability for older models make the long-term use by customers much more difficult than for conventional bicycles. Therefore, it is necessary to analyze circular business models for the electric bicycle market. In this way, the required structures for a sustainable electric bicycle industry can be created so that valuable materials do not go into disposal but undergo a new use phase. Based on the results of "AddRE-Mo-Value Preservation Scenarios for Urban Electromobility of Persons and Loads through Additive Manufacturing and Remanufacturing," a research project funded by the German Federal Ministry of Education and Research, this paper addresses four circular business models, two sales models, and two service models. The guiding research interest of this paper is the combination of remanufacturing and additive manufacturing from a business model perspective, analyzing the extent to which additive remanufacturing can be considered a solution for electric bicycles' circularity. After describing the approach and methods used to develop these four circular business models the business models are described and analyzed using the Business Model Canvas. Based on this analysis, it is shown that the combination of remanufacturing and additive manufacturing can be applied to the electric bicycle market and be integrated into both sales and service models. The description of these business models will help managers design viable business models in the context of sustainable electric bicycles. It also shows that the individual partners within the value chain must collaborate more closely. In the electric bicycle industry, a single company will probably not be able to close the product cycle completely. Further research is needed to develop concepts of the business models and examine their practical feasibility in technical and organizational operations to achieve a circular economy.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
    Type: article , doc-type:article
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  • 32
    Publication Date: 2021-11-11
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: Russian
    Type: book , doc-type:book
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  • 33
    Publication Date: 2021-11-11
    Description: Reuse is still seen as a "niche phenomenon" and consumers seem to waste economic opportunities linked to buying and selling second-hand products. For this reason, this paper focuses on incentives and barriers to sell and buy second-hand products, as indicated in the literature, and applies a theoretical framework of transaction costs to explain the existing consumption patterns. For this paper, a representative online survey was conducted in which 1023 consumers in Germany participated, age 16 and older. The data were analyzed for statistically significant deviations between different groups of economic actors selling or buying second-hand products. Results show that valuable unused products exist in households, but barriers such as uncertainties about the reliability of the buyer or the quality of the product hinder the transition into sustainable consumption. Different forms of transaction costs are important explanatory variables to explain why consumers nevertheless predominantly buy new products, although they are aware that second-hand would save money and make an individual contribution to climate protection.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
    Type: article , doc-type:article
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  • 34
    Publication Date: 2021-11-11
    Description: This paper argues that, although Japan's and Germany's energy transition paths differ in detail, a trend towards decentralisation is clearly evident in both countries. Based on comprehensive screening, own stocktaking and the results of a stakeholder dialogue, this paper highlights the motivation for different local actors to enter the energy market in both countries. Although there are challenges to success in a market dominated by large energy companies, this paper argues that the benefits to local communities outweigh the efforts. Overall, it is shown that democratisation and the decentralisation of the energy system are suitable to facilitate a successful transformation process in both countries.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
    Type: article , doc-type:article
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  • 35
    Publication Date: 2021-11-26
    Description: More and more companies are announcing their intention to become climate-neutral and numerous companies already offer climate-neutral products or services: From climate-neutral parcel delivery to air travel. But what exactly do the companies' net-zero targets mean? Is the target set ambitious? And what role does offsetting play, i.e., purchasing carbon credits that are accounted against the company's own climate target? The approaches behind the proclaimed targets are often difficult to understand. Against this background, this Zukunftsimpuls provides ten recommendations for the definition and implementation of neutrality targets. Among other things, the authors advocate the use of a robust database as the basis for net-zero targets, emphasize the importance of transparent communication, and highlight the role that offsetting should play. Purchased carbon credits should make as limited a contribution as possible for meeting climate targets and should only be used to offset emissions that cannot be reduced or avoided. More generally, net-zero targets should not be made the sole criterion for ambitious climate strategies. Rather, they are a building block of a much more comprehensive strategy of corporate climate action.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
    Type: workingpaper , doc-type:workingPaper
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  • 36
    Publication Date: 2021-12-07
    Description: The cultivation of perennial instead of annual energy crops has received growing interest. Previous studies identified numerous beneficial effects of perennial energy crop (PEC) cultivation for the agricultural landscape such as promotion of agrobiodiversity, reduced requirements for agrochemicals and fertilizers as well as a large potential for carbon accumulation in soil. However, the mere presence of soil organic matter (SOM) accumulation gives no indication about the persistence of the SOM for example after a recultivation of the stands. Therefore, this study focused on SOM pools of different density fractions and soil microbial parameters. Six different PECs were tested against a typical benchmark system as feedstock for anaerobic digestion. The study has shown that all PEC species increased soil microbial activity and provided an insight how they sequester carbon in soil. Moreover, significant modifications in basic soil properties caused by plant growth were observed. For example, the cultivation of giant knotweed has lowered the soil pH by more than 0.5 pH units compared to the benchmark system. After 5 years of PEC cultivation, total soil organic carbon stocks were increased between 1,500 ± 400 and 4,500 ± 1,500 kg C ha-1 for the upper 10 centimetres of soil. The distribution among different soil fractions showed species-specific patterns. Tall wheatgrass and Virginia mallow showed particular high accumulation rates in the mineral-associated SOM fraction which indicates long residence times of the SOM after a possible recultivation of the fields.
    Keywords: 631.4 ; perennial energy crop ; soil carbon accumulation ; soil microbiological activity
    Language: English
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