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Paper des Monats
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In the field of computational science and engineering, workflows often entail the application of various software, for instance, for simulation or pre- and postprocessing. Typically, these components have to be combined in arbitrarily complex workflows to address a specific research question. In order for peer researchers to understand, reproduce and (re)use the findings of a scientific publication, several challenges have to be addressed. For instance, the employed workflow has to be automated and information on all used software must be available for a reproduction of the results. Moreover, the results must be traceable and the workflow documented and readable to allow for external verification and greater trust. In this paper, existing workflow management systems (WfMSs) are discussed regarding their suitability for describing, reproducing and reusing scientific workflows. To this end, a set of general requirements for WfMSswere deduced from user stories that we deem relevant in the domain of computational science and engineering. On the basis of an exemplary workflow implementation, publicly hosted at GitHub (https:// this http URL), a selection of different WfMSs is compared with respect to these requirements, to support fellow scientists in identifying the WfMSs that best suit their requirements.
Multiscale modeling of linear elastic heterogeneous structures via localized model order reduction
(2024)
In this paper, a methodology for fine scale modeling of large scale linear elastic structures is proposed, which combines the variational multiscale method, domain decomposition and model order reduction. The influence of the fine scale on the coarse scale is modelled by the use of an additive split of the displacement field, addressing applications without a clear scale separation. Local reduced spaces are constructed bysolving an oversampling problem with random boundary conditions. Herein, we inform the boundary conditions by a global reduced problem and compare our approach using physically meaningful correlated samples with existing approaches using uncorrelated samples. The local spaces are designed such that the local contribution of each subdomain can be coupled in a conforming way, which also preserves the sparsity pattern of standard finite element assembly procedures. Several numerical experiments show the accuracy and efficiency of the method, as well as its potential to reduce the size of the local spaces and the number of training samples compared to the uncorrelated sampling
This is a set of use examples for the HDF5Translator framework. This framework lets you translate measurement files into a different (e.g. NeXus-compatible) structure, with some optional checks and conversions on the way. For an in-depth look at what it does, there is a blog post here.
The use examples provided herein are each accompanied by the measurement data necessary to test and replicate the conversion. The README.md files in each example show the steps necessary to do the conversion for each.
We encourage those who have used or adapted one or more of these exampes to create their own conversion, to get in touch with us so we may add your example to the set.
AbstractSorbents are promising materials for applications in atmospheric water harvesting, thermal energy storage, and passive cooling, thereby addressing central challenges related to water scarcity and the global energy transition. Recently, hygroscopic hydrogel composites have emerged as high‐performance sorbents. However, many of these systems are fabricated with unsustainable and costly sorbent materials, which hinders their wide deployment. Here, the synthesis of high‐performance, cost‐efficient polyacrylamide hydrogels loaded with unprecedented amounts of calcium chloride is demonstrated. To this end, the swelling procedure of polyacrylamide hydrogels in aqueous calcium chloride solutions is optimized. The achievable salt loading in the hydrogel is characterized as a function of temperature, calcium chloride concentration in the swelling solution, and the hydrogel preparation conditions. The obtained hydrogel‐salt composites are shown to be stable under repeated sorption‐desorption cycling and enable water uptakes of 0.92 and 2.38 grams of water per gram of dry materials at 30% and 70% relative humidity, respectively. The resulting cost‐performance ratio substantially exceeds lithium chloride‐based systems. Further, the mechanistic insights on hydrogel salt interactions can guide the design of sustainable and low‐cost sorbent materials for future applications in water and energy.
The present work demonstrates a sustainable approach of using relatively coarser iron ore particles for ironmaking. The motivation is to reduce the energy consumption in the milling of the iron ore by utilizing coarser iron ore particles (+0.05 mm) and to select a suitable binder for improving pellet properties. Iron ore fines in the range of 0.05–0.25 mm was selected and classified into three size ranges. Fluxed iron ore pellets were prepared using lime as a binder for the basicity of 0, 1, and 2. Reduction of these pellets with a packed bed of coal fines was performed in the temperature range of 900–1200 °C for a duration of 30–120 min. The direct reduction kinetics of the iron ore pellets were studied by employing diffusion and chemical reaction control models to the experimental data. The results show that pellets made with coarser iron ore particles have improved reduction behavior and kinetics. The reduction reaction is found to be a mixed control. The activation energy for the reduction reaction varies from 44.3 to 74.76 kJ mol−1 as iron ore particle size decreases from 0.25 to 0.05 mm and basicity increases from 0 to 2.
Die Umweltwirkungen auf ein Material werden als Überlapp der Funktionskurven von Materialempfindlichkeit und einwirkenden Umweltparametern betrachtet. Wenn entweder die Empfindlichkeit oder die Beanspruchungen Null sind, ergibt sich auch keine Umweltwirkung und bei beidseitig Werten größer Null das jeweilige Produkt der beiden. Die Akkumulation der nicht-reversiblen Effekte über die Zeit und allen Eigenschaftsänderungen entspricht der Alterung des Materials für den jeweiligen Expositionszeitraum.
Die digitale Umweltsimulation gliedert sich hier in drei Teilaspekte. Ein erster, rein materialwissenschaftlicher Teil hat die Aufgabe, alle relevanten Materialempfindlichkeiten experimentell zu quantifizieren. Ein zweiter – unter Umständen numerischer Teil – hat die Aufgabe, das Bauteil und seine Einbaulage zu digitalisieren und aus den makroskopischen Umgebungsbedingungen die relevanten mikroklimatischen Umweltparameter für alle Oberflächen- oder Volumenelemente zu bestimmen. In einem dritten Teil werden die Einwirkungen über den betrachteten Zeitraum berechnet und kumuliert. Dieses Konzept, das auf den so genannten Expositions-Reaktions-Funktionen (ERF) basiert, wird an Beispielen der Photoxidation erläutert. Dieses Vorgehen wurde schon beim ViPQuali-Projekt als Numerische Umweltsimulation umgesetzt.
Überprüft werden muss das Modell unbedingt an einer realitätsnahen Validierungsbeanspruchung. Hier werden die ermittelten ERFs mit über den kompletten Beanspruchungszeitraum geloggten Umweltparametern gekoppelt, um die berechnete mit der experimentell erfahrenen Alterungswirkung zu vergleichen. Nur so kann sichergestellt sein, dass alle für die Anwendungsumgebung relevanten Materialempfindlichkeiten einbezogen wurden.
Processing and cytocompatibility of Cu-doped and undoped fluoride-containing bioactive glasses
(2024)
Sintered or additive-manufactured bioactive glass (BG) scaffolds are highly interesting for bone replacement applications. However, crystallization often limits the high-temperature processability of bioactive glasses (BGs). Thus, the BG composition must combine high bioactivity and processability. In this study, three BGs with nominal molar (%) compositions 54.6SiO2-1.7P2O3-22.1CaO-6.0Na2O-7.9K2O-7.7MgO (13–93), 44.8SiO2-2.5P2O3-36.5CaO-6.6Na2O-6.6K2O-3.0CaF2 (F3) and 44.8SiO2-2.5P2O3-35.5CaO-6.6Na2O-6.6K2O-3.0CaF2-1.0CuO (F3–Cu) were investigated. The dissolution and ion release kinetics were investigated on milled glass powder and crystallized particles (500–600 μm). All glasses showed the precipitation of hydroxyapatite (HAp) crystals after 7 days of immersion in simulated body fluid. No significant differences in ion release from glass and crystalline samples were detected. The influence of surface roughness on cytocompatibility and growth of preosteoblast cells (MC3T3-E1) was investigated on sintered and polished BG pellets. Results showed that sintered BG pellets were cytocompatible, and cells were seen to be well attached and spread on the surface after 5 days of incubation. The results showed an inverse relation of cell viability with the surface roughness of pellets, and cells were seen to attach and spread along the direction of scratches.
Glycolide was polymerized in bulk by means of four different ROPPOC catalysts: tin(II) 2-ethylhexanoate (SnOct2), dibutyltin bis(pentafluoro-phenoxide) (BuSnOPF),zinc biscaproate (ZnCap), and zinc bis(pentafluoro-phenyl sulfide) (ZnSPF). The temperature was varied between 110 and 180°C and the time between 3 h and 7 days. For the few polyglycolides (PGAs) that were soluble extremely high molecular masses were obtained. The MALDI TOF mass spectra had all a low signal-to-noise ration and displayed the peaks of cyclic PGAs with a“saw-tooth pattern ”indicating formation of extended-ring crystallites in the mass range below m/z 2500. The shape of DSC curves varied considerably with catalyst and reaction conditions, whereas the long-distance values measured by SAXS were small and varied little with the polymeriza-tion conditions.
Extended X-ray absorption fine structure (EXAFS) conducted on an equiatomic MoNbTaW bcc medium-entropy alloy that was annealed at 2273 K reveals unexpectedly small 1st and 2nd shell element-specific lattice distortions. An experimental size-mismatch parameter, δexp, is determined to be ca. 50% lower than the corresponding calculated value. Around W, short-range order (SRO) preferring 4d elements in the 1st and 2nd shells persists. A Nb-W ordering is found, which is reminiscent of ordering emerging at lower temperatures in the B2(Mo,W;Ta,Nb)- and B32(Nb,W)-phases. With high-temperature ordering preferences in fcc also foreshadowing low-temperature phase, these findings suggest a general feature of high-temperature SRO.
The digitalization of materials science and engineering (MSE) is currently leading to remarkable advancements in materials research, design, and optimization, fueled by computer‐driven simulations, artificial intelligence, and machine learning. While these developments promise to accelerate materials innovation, challenges in quality assurance, data interoperability, and data management have to be addressed. In response, the adoption of semantic web technologies has emerged as a powerful solution in MSE. Ontologies provide structured and machine‐actionable knowledge representations that enable data integration, harmonization, and improved research collaboration. This study focuses on the tensile test ontology (TTO), which semantically represents the mechanical tensile test method and is developed within the project Plattform MaterialDigital (PMD) in connection with the PMD Core Ontology. Based on ISO 6892‐1, the test standard‐compliant TTO offers a structured vocabulary for tensile test data, ensuring data interoperability, transparency, and reproducibility. By categorizing measurement data and metadata, it facilitates comprehensive data analysis, interpretation, and systematic search in databases. The path from developing an ontology in accordance with an associated test standard, converting selected tensile test data into the interoperable resource description framework format, up to connecting the ontology and data is presented. Such a semantic connection using a data mapping procedure leads to an enhanced ability of querying. The TTO provides a valuable resource for materials researchers and engineers, promoting data and metadata standardization and sharing. Its usage ensures the generation of finable, accessible, interoperable, and reusable data while maintaining both human and machine actionability.
Derzeit ist die Instandhaltung von großen Betontragwerken wie Brücken oder Windenergieanlagen problemorientiert und von einem reaktiven Vorgehen geprägt. Das bedeutet, erst wenn sichtbare Schäden vorliegen, werden diese meist unter Beeinträchtigung des Betriebs instand gesetzt. Im Hinblick auf die Entwicklung von prädiktiven Instandhaltungsstrategien, deren Fokus in der langfristigen Bauwerksüberwachung und der Vorhersage von Schädigungsentwicklungen liegt, wurde die Anwendung von Ultraschallverfahren für die Identifizierung der Degradationsprozesse von Betontragwerken unter Ermüdungsbeanspruchung untersucht. Hierzu fanden Arbeiten im vom Bundesministerium für Wirtschaft und Klimaschutz (BMWK) geförderten Verbundprojekt WinConFat zum "Einfluss der Probengeometrie und -größe auf die Ermüdung von Beton" an der Bundesanstalt für Materialforschung und -prüfung (BAM) und zu den "Methoden zur Zustandsanalyse von Windenergieanlagen" am Institut für Massivbau (IfMa) der Leibniz Universität Hannover (LUH) statt, welches zudem vom Deutschen Beton- und Bautechnik Verein e.V. (Forschungsvorhaben DBV-311) gefördert wurde. Dabei wurden verschiedene Einflussfaktoren auf die Schädigungsentwicklung unter Ermüdungsbeanspruchung wie die Probekörpergröße, das Belastungsniveau und die Betonfestigkeit untersucht. Als Schädigungsindikator und Vergleichsparameter wurden die Ultraschallgeschwindigkeit und der dynamische E-Modul des Betons verwendet. Um das Potential der Schädigungserfassung im Beton mittels Ultraschallprüfung umfassender zu bewerten, wurden zusätzlich Versuche an Betonproben unter monoton steigender Belastung, Kriechversuche, Temperaturversuche und Untersuchungen an großformatigen Balken durchgeführt.
Thermal transient problems, essential for modeling applications like welding and additive metal manufacturing, are characterized by a dynamic evolution of temperature. Accurately simulating these phenomena is often computationally expensive, thus limiting their applications, for example for model parameter estimation or online process control. Model order reduction, a solution to preserve the accuracy while reducing the computation time, is explored. This article addresses challenges in developing reduced order models using the proper generalized decomposition (PGD) for transient thermal problems with a specific treatment of the moving heat source within the reduced model. Factors affecting accuracy, convergence, and computational cost, such as discretization methods (finite element and finite difference), a dimensionless formulation, the size of the heat source, and the inclusion of material parameters as additional PGD variables are examined across progressively complex examples. The results demonstrate the influence of these factors on the PGD model’s performance and emphasize the importance of their consideration when implementing such models. For thermal example, it is demonstrated that a PGD model with a finite difference discretization in time, a dimensionless representation, a mapping for a moving heat source, and a spatial domain non-separation yields the best approximation to the full order model.
The output of C&D waste is increasing year by year, among which low-quality recycled brick aggregates (RBAs) have not been well utilized and brought environmental burden. The durability of steam-cured concrete (HCC) is often compromised due to the detrimental effects of this curing regime on the long-term performance and microstructure development of the concrete material. To address this issue, this study investigates the potential of incorporating RBAs to improve the long-term durability of HCC. The results demonstrate that the incorporation of a small amount of RBA (10–20%) not only enhances the 28-d strength of HCC by 2.5–11.3%, but also improves its impermeability by mitigating heat damage effects. The combined application of fine and coarse RBA was found to effectively balance the negative effects of coarse RBA on the performance of HCC. Furthermore, the utilization of RBA in HCC was shown to have economic and environmental benefits. The results of this study demonstrate a simple and effective approach to improve the long-term durability of HCC while promoting the high-value utilization of solid waste.
A corrosion study is performed on six variations of titanium grade 5 (Ti6Al4V) samples. Samples are prepared in different conditions by variation of preanodization, postanodization, and picosecond-laser (ps-laser) surface treatment, while polished and anodized samples serve as reference. Microcones and nanosized periodic surface features are successfully produced on Ti6Al4V samples. The morphology and topography of the structures are visualized by scanning electron microscopy and white light interference microscopy. Furthermore, the relative electrochemically active surface area (ECSA) is determined for the ps-laser-treated samples. It is determined that the preanodized and laser-treated sample has 3.5 times larger ECSA than a polished sample, and that the laser-treated sample has 4.1 times larger area. Moreover, Tafel analysis is performed to determine the corrosion properties of the samples. It is shown that the corrosion resistance improves for both laser-structured samples after the anodization. To further study the surface of the samples, electrochemical impedance spectroscopy measurements are conducted. The study indicates that the ps-laser-treated and anodized Ti6Al4V is suitable to be used for the fabrication of bone screws and plates due to its improved corrosion resistance as compared to nonanodized samples.
Heterogeneous sandwich immunoassays are widely used for biomarker detection in bioanalysis and medical diagnostics. The high analyte sensitivity of the current “gold standard” enzyme-linked immunosorbent assay (ELISA) originates from the signal-generating enzymatic amplification step, yielding a high number of optically detectable reporter molecules. For future point-of-care testing (POCT) and point-of-need applications, there is an increasing interest in more simple detection strategies that circumvent time-consuming and temperature-dependent enzymatic reactions. A common concept to aim for detection limits comparable to those of enzymatic amplification reactions is the usage of polymer nanoparticles (NP) stained with a large number of chromophores. We explored different simple NP-based signal amplification strategies for heterogeneous sandwich immunoassays
that rely on an extraction-triggered release step of different types of optically detectable reporters. Therefore, streptavidinfunctionalized polystyrene particles (PSP) are utilized as carriers for (i) the fluorescent dye coumarin 153 (C153) and (ii) hemin (hem) molecules catalyzing the luminol reaction enabling chemiluminescence (CL) detection. Additionally, (iii) NP labeling with hemin-based microperoxidase MP11 was assessed. For each amplification approach, the PSP was first systematically optimized regarding size, loading concentration, and surface chemistry. Then, for an immunoassay for the inflammation marker C- eactive protein (CRP), the analyte sensitivity achievable with optimized PSP
ystems was compared with the established ELISA concept for photometric and CL detection. Careful optimization led to a limit of detection (LOD) of 0.1 ng/mL for MP11-labeled PSP and CL detection, performing similarly well to a photometric ELISA (0.13 ng/mL), which demonstrates the huge potential of our novel assay concept.
The 2023 Nobel Prize in Chemistry was awarded to Aleksey I. Ekimov (prize share 1/3), Louis E. Brus (prize share 1/3), and Moungi G. Bawendi (prize share 1/3) for groundbreaking inventions in the field of nanotechnology, i.e., for the discovery and synthesis of semiconductor nanocrystals, also termed quantum dots, that exhibit size-dependent physicochemical properties enabled by quantum size effects. This feature article summarizes the main milestones of the discoveries and developments of quantum dots that paved the road to their versatile applications in solid-state lighting, display technology, energy conversion, medical diagnostics, bioimaging, and image-guided surgery.
SWIR luminescent nanomaterials – key chemical parameters for bright probes for in vivo bioimaging
(2024)
A current challenge for studying physio-pathological phenomena and diseaserelated processes in living organisms with non-invasive optical bioimaging is the development of bright optical reporters that enable deep tissue penetration, a high detection sensitivity, and a high spatial and temporal resolution. The focus of this project are nanomaterials, which absorb and emit in the shortwave infrared (SWIR) between ~900–2500 nm where scattering, absorption, and autofluorescence of the tissue are strongly reduced compared to the visible and NIR.
This contribution presents the results of an experimental study on the LCF behavior of an austenitic 316L stainless steel produced by laser powder bed fusion featuring a low defect population, which allows for an improved understanding of the role of other typical aspects of a PBF‑LB microstructure. The LCF tests were performed between room temperature and 600 °C. A hot‑rolled 316L variant was tested as a reference. The mechanical response is characterized by strain-life curves, a Coffin‑Manson‑Basquin fitting, and cyclic deformation curves. The damage and deformation mechanisms are studied with X-ray computed tomography, optical and electron microscopy. The PBF‑LB/M/316L exhibits lower fatigue lives at lower strain amplitudes. The crack propagation is mainly transgranular. The solidification cellular structure seems to be the most relevant underlying microstructural feature determining the cyclic deformation behavior.
Im Rahmen eines Kooperationsprojekts mit der Schottel GmbH wurde eine bauteilnahe Probengeometrie entwickelt, mit der sich unter Verwendung einer einachsigen Prüfmaschine das Spannungstiefenprofil in dem unter überlagerter Biege- und Zugspannung beanspruchtem Querschnitt im Schweißnahtübergang des Bauteils reproduzieren ließ.
Proben dieser Geometrie wurden vom Kooperationspartner im geschweißten bzw. geschweißten und spannungsarmgeglühten Zustand bereitgestellt. An der BAM wurden je Wärmebehandlungszustand mittels Senkerodieren zwei verschiedene künstliche Defektgeometrien im Schweißnahtübergang eingebracht.
Anhand der Proben wurden experimentell für alle vier Probenzustände Wöhlerlinien für ein Spannungsverhältnis von R = 0,1 ermittelt.
Zusätzlich wurde das u.a. an der BAM entwickelte IBESS-Verfahren angewandt, um die Wöhlerlinien analytisch zu bestimmen. Hierbei wurde eine sehr gute Übereinstimmung von Berechnung und Experiment erreicht, wobei die Berechnung zu einer leicht konservativen Lebensdauervorhersage führte.