Discovering structure–property correlations: General discussion

This article is a discussion of the paper "Web-BO: Towards increased accessibility of Bayesian optimisation (BO) for chemistry" by Austin M. Mroz, Piotr N. Toka, Ehecatl Antonio del Río Chanona and Kim E. Jelfs (Faraday discussions, 2025, 256, 221-234)

Comparison of resonance and hydraulic testing on large scale fatigue tests of welded tubular joints for offshore wind turbine foundations

Jackets structures as foundations for offshore wind energy converters are efficient solutions. But these structures require the welding of a large number of joints. The design of the Jacket structures is typically driven by fatigue. Therefore, consequently the fatigue strength of the joints is a primary parameter for an optimized design. The present paper investigates if tubular joints produced by manual welding using the current techniques have an improved performance compared to the relevant standards that are applied for the design of the foundations. To investigate this, 4 full-scale tests in geometry representative of a structure were performed, 2 using a resonance method and 2 using a three-point bending method with hydraulic actuators. The results are similar, with cracks initiated early and extending extensively before failure. The results are very close to the current T-curve from DNV RP-C203 applied for tubular joints

Use of Resonant Acoustic Fields as Atmospheric-Pressure Ion Gates

Ion optics are crucial for spectrometric methods such as mass spectrometry (MS) and ion mobility spectrometry (IMS). Among the wide selection of ion optics, temporal ion gates are of particular importance for time-of-flight MS (TOF-MS) and drift-tube IMS. Commonly implemented as electrostatic ion gates, these optics offer a rapid, efficient means to block ion beams and form discrete ion packets for subsequent analysis. Unfortunately, these devices rely on pulsed high voltage sources and are not fully transparent, even in their open state, which can lead to ion losses and contamination. Here, a novel atmospheric-pressure ion gate based on a resonant acoustic field structure is described. This effect was accomplished through the formation of a resonant, standing acoustic wave of alternating nodes and antinodes. Alignment of an atmospheric-pressure gaseous ion beam with an antinode, i.e. a region of transient pressure, of the acoustic structure acted as a gate and blocked ions from impinging on ion-selective detectors, such as a mass spectrometer and a Faraday plate. The velocity of the ion stream and acoustic power were found to be critical parameters for gating efficiency. In the presence of an acoustic field (i.e., a closed gate), ion signals decreased by as much as 99.8% with a response time faster than the readout of the ion-measurement devices used here (ca. 75 ms). This work demonstrates the basis for a low-cost, acoustic ion gate, which is optically transparent and easily constructed with low-power, off-the-shelf components, that could potentially be used with MS and IMS instrumentation

Simulation der Wasserstoffverteilung in UP-geschweißten Grobblechen als Bewertungstool für die Kaltrissanfälligkeit von Offshorestrukturen

Gründungsstrukturen für Offshore-Windkraftanlagen bestehen in der Regel aus hochfesten Stahlgrobblechen, die im UP-Verfahren geschweißt werden, durch den u.U. größere Mengen an Wasserstoff eingebracht werden können. Die große Blechdicke führt zudem zu langen Diffusionswegen und einer verlängerten Diffusionszeit für den Wasserstoff. Infolgedessen kann sich der Wasserstoff in Bereichen mit hoher mechanischer Spannung und Dehnung ansammeln und daher zu einer verzögerten Kaltrissbildung führen. Aufgrund der verzögerten Diffusion muss daher eine Mindestwartezeit von bis zu 48 h eingehalten werden, bevor eine zerstörungsfreie Prüfung durchgeführt wird. Darüber hinaus ist die Beurteilung möglicher Kaltrissstellen sehr komplex. Es wurde daher ein numerisches Modell zur Abbildung einer bauteilähnlichen Schweißnahtprüfung entwickelt. Dazu wurde das Temperaturfeld während des Schweißens und der anschließenden Abkühlung experimentell bestimmt und numerisch simuliert. Auf dieser Grundlage wurde Diffusionsmodell zur numerischen Simulation der zeitlich-örtlichen Wasserstoffkonzentration erstellt. Mit diesem Modell wurden zwei Anwendungsfälle simuliert: (1) Veränderung der Wasserstoffverteilung als Funktion des Temperaturzyklus während des Mehrlagenschweißens und (2) für das Wartezeitintervall ≤ 48 h. Ein Vorteil des Diffusionsmodells ist die Simulation einer normierten Konzentration, d.h. zwischen „0“ (kein Wasserstoff) und „1“ (max. Konzentration), die auf experimentell ermittelte Wasserstoffkonzentrationen skaliert werden kann

Trade-offs in virulence evolution: a Hierarchy-of-Hypotheses approach

Understanding the evolution of virulence, that is, the harm pathogens cause their hosts, has major and wide-spread repercussions. A central concept of virulence evolution is the so-called ‘trade-off hypothesis’, a seemingly straightforward relationship between virulence and transmission. However, substantial ambiguity in terminology related to this hypothesis threatens progress in the field. To address this, we apply a Hierarchy-of-Hypotheses approach to provide structured, visual representations of ideas linked to this hypothesis. We illustrate that the trade-off hypothesis is a complex set of many different hypotheses and trade-offs, and we clarify ambiguities and biases in commonly used terminology in the literature. Thereby, we hope to facilitate a more precise understanding of what the trade-off hypothesis means, enabling more targeted and precise hypothesis testing

Master Curve-Auswertungen und fraktographische Analysen zum Bruchmechanismus – neue Ergebnisse zur Untersuchung des Master Curve Konzepts für ferritisches Gusseisen mit Kugelgraphit bei dynamischer Beanspruchung (Projekt MCGUSS)

In diesem Beitrag werden erste Master Curve (MC)-Auswertungen und fraktographische Analysen zum Bruchmechanismus aus dem laufenden Kooperationsprojekt MCGUSS zwischen der BAM Berlin und der MPA Stuttgart diskutiert. Für zwei SE(B)140-Großprobenversuchsserien mit je 6-8 Versuchen bei -40 °C bzw. -60 °C und Belastungsraten von 5-8x10^4 MPa√m/s wurden Referenztemperaturen T0 bestimmt. Ergänzt wird dies für erste Versuchsreihen an SE(B)25-Kleinproben, die bei -60 °C und Belastungsraten von ca. 2x10^5 MPa√m/s geprüft wurden. An ausgewählten Bruchflächen dieser Versuche wurden detaillierte fraktographische REM-Analysen vorgenommen. Im Vordergrund stand die Charakterisierung des Bruchmechanismus in Abhängigkeit von den Einflussfaktoren Temperatur und Probengröße. In Richtung der Zähigkeitstieflage werden die Analysen komplettiert durch die Ergebnisse von zwei SE(B)140-Großprobenversuchen bei -100 °C bzw. -140 °C und Belastungsraten von ca. 5-8x10^4 MPa√m/s

Biobased and biodegradable polymers - sustainability and circular economy

The presentation shows recent results on the synthesis and modification of environmentally relevant polymers based on renewable resources and the associated development of robust, high quality analytical methods. The first topic presents analytical results for star-shaped polylactides with different degrees of functionalisation. It is shown how liquid chromatography and mass spectrometry methods complement each other in a proven way to obtain accurate molar masses and to quantify chemically heterogeneous species. The second part presents an approach to incorporate lignin into epoxy matrices to obtain covalently adaptable epoxy networks that can be reprocessed and reused

Multimethod Electrical Characterization of Thin Indium Tin Oxide Films: Structuring and Calibration Sample Development for Scanning Probe Microscopy

Indium tin oxide (ITO), a transparent conductive oxide, is widely used in optoelectronic applications due to its electrical conductivity, optical transparency, and chemical stability. This study employs spectroscopic ellipsometry (SE) to analyze ITO layers, enabling nondestructive determination of film thickness, dielectric functions, and bulk conductivity. Electrical properties derived from SE are compared with those obtained using the four‐point probe method (4PM) to improve metrological tools for nanotechnology applications and optimize deposition process monitoring for better control of film properties. This work also investigates the chemical stability of ITO layers under etching conditions and explores the development of new sheet resistance standards for scanning microwave microscopy (SMM). The results show that ITO resistivity, calculated from fitted SE data, increases with oxygen flow rate up to 5 cm3(STP) min−1. Good agreement is observed between sheet resistance values obtained by SE and 4PM up to 3 cm3(STP) min−1. Additionally, the sheet resistance values of a distinct set of microstructured ITO samples with different ITO layer thicknesses are determined by SMM, which are highly consistent with those obtained by the 4PM

Influence of artificial and process-induced defects on very high cycle fatigue characteristics of 316L stainless steel produced by laser powder bed fusion

This study investigates the impact of artificially embedded defects on the very high cycle fatigue (VHCF) of 316L stainless steel produced by laser powder bed fusion (PBF-LB) technology. Each specimen contains a single embedded artificial defect of 180 μm or 350 μm in diameter, positioned at specific distances from the surface (ranging from 350 μm to 1200 μm). The defect position and size are quantified by X-ray computed tomography. Following VHCF testing, the fracture surfaces of the specimens are examined using scanning electron microscopy (SEM) and transmission electron microscopy (TEM) with electron diffraction analysis. The results demonstrate that the fracture surfaces predominantly display a fish-eye fracture type, with a fine granular area (FGA) surrounding the internal defects, typical for VHCF. The FGAs dimensions including thickness are estimated by means of microscopy analysis. However, despite the presence of relatively large artificial defects, cracks sometimes initiate from much smaller process-induced defects closer to the surface than the artificial ones. In conclusion, our study quantifies the relationship between the probability of crack initiation from artificial defects and the distance of the artificial defect from the specimen’s surface

Influence of heat input on cooling rates and mechanical properties of laser hybrid welded thick structural steels

Laser hybrid welding presents several challenges when used to weld thick steels. A typical weld is divided into the arcdominated and laser-dominated zone. These zones lead to variations in the mechanical properties of the weld. The laserdominated zone is of particular importance regarding mechanical properties, notably Charpy impact toughness, due to the high cooling rates and the absence of filler wire. The low heat input of the laser can lead to martensitic microstructure causing hardening and deterioration of impact toughness. The high heat input of the arc can lead to grain coarsening and even loss of impact toughness. This study examines the influence of heat input on the cooling rates, microstructure and mechanical properties of single-pass laser hybrid welded steels of S355J2 and EH36 with thicknesses up to 30 mm. The experiments were performed with a 20-kW fibre laser and a contactless electromagnetic weld backing in the butt-joint configuration in 1G welding position. The cooling time was measured in three different locations near the fusion lines corresponding to different heights of the seam using a special configuration with pyrometers, collimators and optical fibres. The test specimens for the Charpy impact testing and tensile testing were extracted in three different depths. The experiments indicated that a heat input of 1.6 kJ/mm–2 kJ/mm, 2 kJ/mm–2.4 kJ/mm and 3.7 kJ/mm were recommended when single-pass laser hybrid welding of 20-, 25-, and 30-mm-thick structural steels regarding the minimum requirements of the mechanical properties, respectively