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Data-driven materials design aims to predict and optimize material properties, such as stability and thermal conductivity, which are influenced by vibrational behavior. Approaches like DFT are computationally demanding and have limitations for phonon calculations. Machine learning-driven interatomic potentials (MLIP), like the Gaussian approximation potential (GAP), offer a more efficient alternative.1–8 We developed a Python workflow to automate MLIP generation using the Materials Project database.9 DFT computations, MLIP fitting and benchmark steps are automated.10,11 This approach accelerates phonon calculations and supports testing different data generation strategies and hyperparameters, and further validation12 is planned. Our goal is to provide open-source code and share these potentials.
Resistance to carbonation and chloride migration are critical durability properties in cementitious construction materials. The ingress of CO2 and chlorides can lead to concrete deterioration and reinforcement corrosion, underscoring the importance of ensuring high resistance to these durability-reducing factors. Traditional methods, such as determinating the carbonation coefficient using standard procedures, are time-consuming and resource-intensive. These tests typically require 42 days of preconditioning, followed by 70 days before the final results can be determined using a phenolphthalein test, for a total duration of 112 days. In addition, some test chambers can only accommodate four samples at a time.
In this study, we investigate whether 1H NMR relaxometry can effectively predict not only the carbonation resistance, KAC,3%, but also the chloride migration coefficient, DRCM, and the compressive strength, fc, of concrete, providing a method that could potentially streamline and accelerate the material development process by directing us quickly to potentially well-suited formulations. We performed measurements on non-carbonated fully saturated concrete and mortar samples at 28, 56, and 92 days using the NMR tomograph at BAM (8.9 MHz). Notably, the NMR measurements taken at 28 days showed no significant differences, suggesting that this timeframe is sufficient for meaningful results. The samples analyzed were drill cores, each 70 mm in diameter and approximately 120 mm in height. The NMR features we focused on included the initial amplitude E0, the x and y values of the dominant T2 relaxation time, and the logarithmic mean of the T2 relaxation time distribution. Another key feature was the surface relaxivity, which was determined by comparing the NMR curves with results from mercury intrusion porosimetry. We examined the correlation of these NMR features with the aforementioned durability properties, which were determined in a laboratory on sister samples using standard procedures. No chloride migration tests were performed on the mortar samples, and the carbonation procedure was carried out unter atmospheric conditions.
The preliminary results show that the correlation factors for the NMR features with the carbonation coefficients of concrete were particularly remarkable. The strongest correlations were observed for the dominant relaxation time and the logarithmic mean, with values approaching 1. The preliminary results also indicate that there are high correlations between the compressive strength and amplitude-related features. In contrast, no strong correlations are observed for the DRCM. Although the results related to the mortar samples are still being analyzed, these initial correlations suggest that 1H NMR relaxometry could be a valuable tool for early assessment of material properties. Furthermore, the rapid and non-destructive nature of NMR measurements, requiring only a few minutes per sample, suggests that this technique has the potential to significantly accelerate the process of evaluating durability properties in cementitious materials. This capability also paves the way for the use of NMR features as input for AI-driven predictive models.
Weitestgehendes Recycling vorhandener Materialien und Produkte ist ein wesentlicher Bestandteil der Kreislaufwirtschaft. Verpackungen auf Kunststoffbasis, darunter Behälter für Lebensmittel und Getränke, aber auch für die Lagerung und den Transport von Chemikalien und Gefahrgütern, werden derzeit größtenteils aus fossilen Rohstoffen hergestellt. Doch selbst für diese „kontaktempfindlichen“ Produkte besteht weiterhin das Ziel der Nachhaltigkeit durch den Einsatz von Recyclingmaterialien. Diese sehr aktuelle Diskussion findet derzeit im Rahmen der EU-Verpackungs- und Verpackungsabfallverordnung (PPWR) statt, die voraussichtlich noch in diesem Jahr abgeschlossen sein wird. Bei Verpackungen für den Transport gefährlicher Güter sind die Sicherheitseigenschaften der Behälter aus „neuen“ Materialien, einschließlich Polyethylen (PE), gut bekannt und werden im Rahmen ihrer Bauartzulassung getestet. Über ihre Gegenstücke aus Recyclingmaterialien ist jedoch weitaus weniger bekannt. Abgesehen von Materialschwächung kann der Eintrag von Rückständen in recycelte Kunststoffe zu einer Verunreinigung der Waren in der Verpackung führen.
Um diese Lücke zu schließen, haben wir Kanister aus hochdichtem PE (HDPE) aus Post-Consumer-Abfällen auf die Freisetzung von Kunststoffzusätzen und Verunreinigungen untersucht. Mithilfe eines umfassenden, nicht zielgerichteten Ansatzes mit hochauflösender Massenspektrometrie (HRMS) konnten wir je nach Art der gelagerten Chemikalie und Lagerdauer 895 verschiedene Komponenten detektieren. Die meisten Komponenten waren alleinig oder in wesentlich höherer Konzentration in recyceltem HDPE als in herkömmlichem HDPE nachzuweisen. 154 der Komponenten konnten identifiziert und auf ihre funktionale Verwendung hin analysiert werden. Interessanterweise ergab diese Analyse „Kosmetik“, „Duftstoffe“ und „Geschmacksstoffe“ als Hauptassoziationen neben bekannten und erwarteten Verwendungen im Bereich „Kunststoffe“. Dies deutete auf einen erheblichen Eintrag von Fremdverunreinigungen in das Produkt hin. Rezyklierte Kanister zeigten damit deutliche Nachteile im Vergleich zu herkömmlichen Kanistern. Eine detaillierte Bewertung der Ergebnisse im Hinblick auf die Materialsicherheit in diesem Produktsegment steht noch aus.
The carbonation resistance of alkali-activated materials (AAMs) is a crucial parameter for their applicability in concrete construction, yet the parameters influencing it are insufficiently understood to date. In the present study, the carbonation resistance of alkali-activated concretes with varying fractions of ground granulated blast furnace slag (GGBFS) and calcined clay (i.e., high, intermediate, and low Ca contents) were assessed under natural and accelerated conditions. Corresponding hardened AAM pastes were studied using X-ray diffraction, thermogravimetry, Raman microscopy, and mercury intrusion porosimetry. The carbonation resistance of the concretes at natural CO2 concentration depended principally on their water/(CaO + MgOeq + Na2Oeq + K2Oeq) ratio. The remaining variability for similar ratios was caused by differences between the pore structures of the AAMs. For concrete with favorable water/(CaO + MgOeq + Na2Oeq + K2Oeq) ratio and pore structure, the carbonation resistance was comparable to that of Portland cement concrete. The relationship between carbonation coefficients obtained under accelerated and natural conditions differed for concretes with high and low fractions of calcined clay, indicating that accelerated carbonation testing is less suitable to study the carbonation of low-Ca AAMs.
Im Beitrag werden Ergebnisse aus Versuchen mit dem Controlled Thermal Severity (CTS)-Test vorgestellt, der für sehr stark eingespannte Kehlnähte bekannt ist. Niedriglegierte Schweißungen an hochfesten Stählen sind nicht anfällig für Erstarrungsrissbildung. Unter dem besonderen Einfluss eines hohen Einspanngrades wurde die Erstarrungsrissneigung durch Abmessen der Rissflächen als Funktion der Schweißparameter und des Einspanngrades für vier hochfeste Schweißzusätze im MAG-Schweißen untersucht. Die Tests zeigen, dass sowohl eine Erhöhung des Einspanngrades als auch eine Änderung der Schweißparameter (hinsichtlich Streckenenergie und Geschwindigkeit) zu mehr Erstarrungsrissfläche führen. Besonders die Kombination aus sehr hohem Einspanngrad und hoher Streckenenergie plus hoher Schweißgeschwindigkeit sollte im Sinne der Erstarrungsrissminimierung vermieden werden.
Die Entwicklung zukünftiger Generationenvon stationären Gasturbinen verfolgt das Hauptziel, den thermischen Wirkungsgrad zu erhöhen, bei gleichzeitiger Reduktion der CO2-Emissionen. Ein mögliches Lösungskonzept besteht darin, bestehende Turbinenkonzepte auf nachhaltig erzeugten Wasserstoff umzustellen. Durch den Betrieb mit Wasserstoff entsteht eine erhöhte Belastung für konventionelle thermische Hitzeschutzkomponenten. Daher ist die Entwicklung von sogenannte Environmental Barrier Coatings (EBC) oder Materialkonzepten, die eine thermodynamische Stabilität in heißer Gasumgebung aufweisen, erforderlich.
Flow cytometry-based immunoassays are valuable in biomedical research and clinical applications due to their high throughput and multianalyte capability, but their adoption in areas such as food safety and environmental monitoring is limited by long assay times and complex workflows. Rapid, simplified bead-based cytometric immunoassays are needed to make these methods viable for point-of-need applications, especially with the increasing accessibility of miniaturized cytometers. This work introduces superparamagnetic hybrid polystyrene-silica core−shell microparticles as promising alternatives to conventional polymer beads in competitive cytometric immunoassays. These beads, featuring high specificity, sensitivity, and excellent handling capabilities via magnetic separation, were evaluated with three different antibodies and binding methods, showing variations in signal intensity based on the antibody and its attachment method. The optimal performance was achieved through a secondary antibody binding approach, providing strong and consistent signals with minimal uncertainty. The optimized protocol made it possible to achieve a detection limit of 0.025 nM in a total assay time of only 15 min and was successfully used to detect ochratoxin A (OTA) in raw flour samples. This work highlights the potential of these beads as versatile tools for flow cytometry-based immunoassays, with significant implications for food safety, animal health,
environmental monitoring, and clinical diagnostics.
Metallic materials, predominantly steels, are the most common structural materials in the various components along the hydrogen supply chain. Ensuring their sustainable and safe use in hydrogen technologies is a key factor in the ramp-up of the hydrogen economy. This requires extensive materials qualification, however, most of the accepted; and standardized test methods for determining the influence of gaseous hydrogen on metallic materials describe complex and costly procedures that are only available to a very limited extent worldwide. The hollow specimen technique is a simple, rapid, and economical method designed to overcome the limitations of the current methods for the qualification of metallic materials under high-pressure hydrogen gas. However, this technique is not yet standardized. The TransHyDE-H2Hohlzug project is presented in this article, along with the main steps required to optimize the hollow specimen technique. This includes closing knowledge gaps related to the specimen geometry, surface quality, and gas purity in dedicated working packages, thus contributing to a comprehensive standardization of the technique for tests in high-pressure hydrogen gas.
Ytterbium-doped LiYF4 (Yb:YLF) is a promising material for all-solid-state optical cryocoolers, but the impact of foreign rare-earth impurities on the laser-cooling performance is not completely understood. In particular, Tm3+ has been reported to reduce the background absorption. This study quantitatively assesses the impact of Ho3+, Tm3+, and Er3+ impurities on laser-cooling of Yb:YLF by anti-Stokes fluorescence. We grew five Yb(5%):YLF crystals intentionally doped with tens of ppm levels of these impurities. Laser-induced thermal modulation spectroscopy tests confirmed that these rare-earth impurities reduce the external quantum efficiency of Yb:YLF without affecting the background absorption coefficient. Although Er3+ is a well-known quencher for Yb3+, Er3+ co-doping only slightly decreases the laser-cooling efficiency at low pump intensities but becomes detrimental at high pump intensities (>5 kW cm−2). However, this detrimental effect diminishes at lower temperatures, as evidenced by cooling an Er3+ co-doped crystal to the same minimum temperature of 144K as a solely Yb3+-doped crystal. Contrary to previous reports, Tm3+ proved to be the most detrimental among the three impurities.
Following points are addressed in this contribution: Advantages of correlative analysis in electron microscopy; Measurement principle of the different electron microscopy modes used; Presentation of the nanomaterials used for this study; Role of sample preparation; and, with particular description, the Sequence kV-variation with InLens SE & transmission SEM detection of the same field-of-view.