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Methodological prerequisites for reliable simulation results in the Virtual Lab and Digital Twins
No full textMit dem zunehmenden Einsatz von Methoden wie Künstlicher Intelligenz, Digitalen Zwillingen und datengetriebener Modellierung erweitert sich das Anwendungsspektrum der virtuellen Produktentwicklung kontinuierlich. In sicherheitsrelevanten Anwendungsfeldern steigen dabei die Anforderungen an die Qualität, Nachvollziehbarkeit und externe Prüfbarkeit von Simulationsergebnissen – insbesondere im Hinblick auf Reproduzierbarkeit und Transparenz.
Der Beitrag analysiert zentrale methodische und strukturelle Herausforderungen für den zuverlässigen Einsatz numerischer Simulationen in solchen Kontexten. Im Mittelpunkt stehen folgende Aspekte:
• Die formale, softwareunabhängige Spezifikation mathematischer und numerischer Modelle, einschließlich einer standardisierten Beschreibung sowohl der Problemstellung als auch der Ergebnisgrößen.
• Die Validierung sämtlicher Modellkomponenten anhand von Anwendungsszenarien mit hoher Ähnlichkeit zur realen Systemumgebung.
• Die systematische Quantifizierung von Unsicherheiten, insbesondere im Hinblick auf Sim2Real-Modellabweichungen und deren Einfluss auf die Aussagekraft der Simulation.
• Die Verifikation der Softwareimplementierung durch standardisierte Benchmark-Vergleiche. Hierzu wird ein Konzept föderierter Benchmarks mit dokumentierter Herkunft („Provenance“) vorgestellt, das eine transparente, reproduzierbare und öffentlich zugängliche Verifikation von Simulationswerkzeugen ermöglicht. Die Benchmarks folgen definierten Formaten, können dezentral veröffentlicht und in eine zentrale, abfragbare Datenbank integriert werden. Durch diese standardisierten Schnittstellen können dann Metriken zum Vergleich der Benchmarks visualisiert und in Analysen bereitgestellt werden.
Der Beitrag zielt darauf ab, zentrale Herausforderungen und offene Fragestellungen bei der methodischen Absicherung simulationsbasierter Aussagen zu identifizieren und zur Diskussion zu stellen – insbesondere im Spannungsfeld zwischen Modellbildung, Validierung, Verifikation und Unsicherheitsquantifizierung
Intelligente digitale Methoden zur Verlängerung der Nutzungsdauer der Nibelungenbrücke
No full textUm die Lebensdauer von Bauwerken unter Wahrung derer Standsicherheit und Funktionsfähigkeit zu verlängern, bedarf es effektiver Monitorings‐ sowie Instandhaltungskonzepte. Im Rahmen des von der Deutschen Forschungsgemeinschaft (DFG) geförderten Schwerpunktprogramms 2388 „Hundert plus – Verlängerung der Lebensdauer komplexer Baustrukturen durch intelligente Digitalisierung“ (kurz: SPP 100+) werden hierfür innovative, interdisziplinäre Methoden entwickelt und an der Nibelungenbrücke in Worms (NBW) validiert. Der vorliegende Beitrag stellt einige dieser neuentwickelten digitalen Methoden vor. Unter anderem umfasst dies zwei Systeme des Structural Health Monitoring (SHM) und deren zielorientierte Verknüpfung von mehreren Beschleunigungsmessdaten zur umfassenden Zustandsbewertung. Ergänzend werden innovative datenbasierte Simulationsmethoden zur Bestimmung des Temperaturfelds des Brückenüberbaus vorgestellt sowie mehrere Finite‐Elemente‐Modelle unterschiedlicher Detailtiefe präsentiert und miteinander verglichen. Abschließend werden innovative Methoden zum Verwalten des Bestandswissens von Brückenbauwerken diskutiert. Die Methoden wurden überwiegend unabhängig voneinander entwickelt und an der NBW validiert. Im nächsten Schritt werden die Methoden integriert, um die Instandhaltung der NBW zu unterstützen
Enhancing Chemical Process Design: Aligning DEXPI Process with BPMN 2.0 for Improved Efficiency in Data Exchange
No full textBPMN 2.0 is a widely adopted standard across various industries, primarily used for business process management outside of the engineering sphere [1]. Its long history and widespread use have contributed to a mature ecosystem, offering advanced software tools for editing and optimizing business workflows.
DEXPI Process, a newly developed standard for early-phase chemical process design, focuses on representing Block Flow Diagrams (BFDs) and Process Flow Diagrams (PFDs), both crucial in the conceptual design phase of chemical plants. It provides a standardized way to document design activity, offering engineers a clear rationale for design decisions [2], which is especially valuable during a plant’s operational phases. While DEXPI Process offers a robust data model, it currently lacks an established serialization format for efficient data exchange. As Cameron et al. note in [2], finding a suitable format for DEXPI Process remains a key research area, essential for enhancing its usability and adoption. So far, Cameron et al. have explored several serialization formats for exchanging DEXPI Process information, including AutomationML, an experimental XML, and UML [2].
This work aims to map the DEXPI Process data model to BPMN 2.0, providing a standardized serialization for the newly developed standard. Mapping DEXPI Process to BPMN 2.0 also unlocks access to BPMN’s extensive software toolset. We investigate and validate the effectiveness of this mapping and the enhancements it brings to the usability of DEXPI Process through a case study based on the Tennessee-Eastman process, described in [3]. We then compare our approach with those of Cameron et al. in [2].
We conclude by presenting our findings and the key benefits of this mapping, such as improved interoperability and enhanced toolset support for chemical process engineers. Additionally, we discuss the challenges encountered during the implementation, including aligning the differences in data structures between the two models. Furthermore, we believe this mapping serves as a bridge between chemical process design engineers and business process management teams, unlocking opportunities for better collaboration and integration of technical and business workflows
Optimization of tablet processing as a reference material for microplastic detection methods
No full textReference materials (RMs) are essential and highly demanded tools for the development and validation of methods for microplastic (MP) quantification in complex matrices, to ensure comparable and harmonized approaches aligned with EU commission criteria for monitoring MPs (e.g., Drinking Water Directive and Urban Wastewater Treatment Directive). This study investigates different approaches for optimizing the production of polypropylene (PP) RMs in the form of water-soluble tablets, which were carefully evaluated for their homogeneity and stability according to ISO Guide 30, ISO 33401, and ISO 33405. PP particles (1–100 μm) were produced by cryomilling and embedded in a lactose/PEG matrix, then pressed into tablets (18 µg theoretical PP mass). The production process was optimized by varying (i) the size distribution of the matrix components and (ii) the mixer instrument. The materials obtained were characterized by thermogravimetric analysis to assess the homogeneity distribution of MPs with respect to PP mass in the individual tablets and their stability over a 4-month period. The most promising approach, with a homogenous mass of 19 μg (standard deviation of 4 μg), relative standard deviation of 19%, was further investigated for homogeneity by comparison with thermo-analytical mass determination methods, such as TED-GC/MS (thermal extraction desorption-gas chromatography/mass spectrometry) and Py-GC/MS (pyrolysis-gas chromatography-mass spectrometry), and for number-based characterization using micro-Raman spectroscopy. Material characterization was also examined using laser diffraction, scanning electron microscopy, and ATR-FTIR. Based on the results, the optimized processing protocol yields a PP RM suitable for quality control and method performance studies supporting standardization
In-situ analysis of nucleation processes – case study: calcium sulfate
No full textIn this project we investigate nucleation pathways by utilizing synchrotron-XRD and running a case-study on calcium sulfate phases. To accomplish this, we developed a modular automation setup for reactions in solution to run synthesis and control reaction conditions. So far we successfully characterized the recycling process of gypsum and are now investigating the formation of anhydrite
Impact of internal pressure control during manufacturing on residual stresses and safety performance of type 4 pressure vessels
No full textComposite pressure vessels are commonly manufactured using the wet filament winding process, where various process parameters can influence the performance of the finished component. In this study two designs of wet filament wound 6.8-liter type 4 composite pressure vessels were manufactured. Both differ only by the internal pressure used during the filament winding, which primarily influences the residual stress state in the composite structure. An extensive experimental study was carried out, including 10 slow burst tests and strain measurements with fiber optic sensors. Significant differences can be observed in the performance of the two designs even though the used stacking sequence, materials and other manufacturing parameters are the same for both designs. A discussion of the differences in the behavior of both cylinder types is provided, including the strain distribution in slow burst tests and failure mechanism
NeXus at the core of the HExX-lab
No full textThrough bottom-up, comprehensive digitalisation of all aspects of an experiment, the HEX-lab improves the trustworthiness (traceability, reproducibility, quality) of scientific findings.
The five main parts that make up a materials science experiment, i.e. Sample preparation, Measurements, Processing, Analysis, and Interpretation, each have been addressed in thorough and unique ways in this lab, building up a foundation for a wide range of materials science collaborations. Improvements span the spectrum.
Hardware developments include new sample environments and stages, such as grazing incidence motion towers, electrochemistry cells and flow-through holders, electronic components such as safety interlocks and multipurpose I/O controllers, and liquid handling systems such as coolant flow cross-over systems.
Software developments include:
1) a new comprehensive control system operating on both the RoWaN as well as the MOUSE allowing for full Python control and sequencing of all experimentation,
2) Automated scripts for instrument optimization, sample alignments and measurements,
3) revamped data pipelines and analysis software, standalone or launched as part of operations sequencing dashboards on servers, and
4) meticulously structured archival datafiles, fully documenting sample preparation, measurements, processing and analyses. These allow for holistic databases and dashboards to be constructed to investigate the links between synthesis parameters and resulting morphology.
This presentation will highlight some of the tools and techniques developed and available in the HEX-lab over the years, from sample environments to overarching experiment and data organisation structures
Heteroresistance in Enterobacter cloacae complex caused by variation in transient gene amplification events
No full textHeteroresistance (HR) in bacteria describes a subpopulational phenomenon of antibiotic resistant cells of a generally susceptible population. Here, we investigated the molecular mechanisms and phenotypic characteristics underlying HR to ceftazidime (CAZ) in a clinical Enterobacter cloacae complex strain (ECC). We identified a plasmid-borne gene duplication-amplification (GDA) event of a region harbouring an ampC gene encoding a β-lactamase bla DHA-1 as the key determinant of HR. Individual colonies exhibited variations in the copy number of the genes resulting in resistance level variation which correlated with growth onset (lag times) and growth rates in the presence of CAZ. GDA copy number heterogeneity occurred within single resistant colonies, demonstrating heterogeneity of GDA on the single-cell level. The interdependence between GDA, lag time and antibiotic treatment and the strong plasticity underlying HR underlines the high risk for misdetection of antimicrobial HR and subsequent treatment failure
Using Dual Fluorescent Molecularly Imprinted Particles Coupled with a Miniaturized Opto-Microfluidic Platform for On-Site Detection of Perfluoroalkyl Carboxylic Acids
No full textPer- and polyfluoroalkyl substances (PFAS) are a group of synthetic organofluorine chemicals widely used in the production of various materials, including firefighting foams, adhesives, and coatings that resist stains and oil. In recent years, PFAS have gained attention as emerging environmental contaminants, with particular emphasis on perfluoroalkyl carboxylic acids (PFCAs), the most common type of PFAS. PFCAs are defined by a fully fluorinated carbon chain and a charged carboxylic acid group. They have been classified as Substances of Very High Concern and included in the REACH Candidate List due to their persistence, resistance to biodegradation, and toxicological impacts.
Traditional methods for analyzing PFCAs, like GC-MS, HRMS, and HPLC-based techniques, are time-consuming, non-portable, expensive, and require specialized expertise. On the other hand, fluorescence assays offer a user-friendly, portable, and cost-effective alternative with high sensitivity and quick results, particularly when the binding of the analyte causes a specific increase in the probe’s fluorescence. Combining these probes with a carrier platform and a miniaturized optofluidic device presents a promising approach for PFCA monitoring.
In this study, a new guanidine BODIPY fluorescent indicator monomer was synthesized, characterized, and incorporated into a molecularly imprinted polymer (MIP) designed for the specific detection of perfluorooctanoic acid (PFOA). The MIP layer was formed on silica core nanoparticles doped with tris(bipyridine)ruthenium(II) chloride, serving as an optical internal reference for calibration-free assays. In combination with an extraction step prior to sample analysis, this system enables selective and reliable detection of PFCAs in surface water samples, minimizing interference from competing substances, matrix effects, and other factors. When integrated into an opto-microfluidic setup, the assay provided a compact, user-friendly detection system capable of detecting micromolar levels of PFOA in under 15 minutes from surface water samples
Zum Einfluss der Wärmeführung auf die Eigenschaften und Beanspruchungen bei hybrid-additiver Fertigung hochfester Stähle mittels MSG-Prozessen
No full textDer Einsatz von Stählen mit höheren Streckgrenzen erlaubt die Reduzierung von Wandstärken, Bauteilgewicht und Fertigungskosten. Mittels hybrid-additiver Fertigung auf Basis von MSG-Schweißverfahren (DED-Arc) können hocheffizient Bauteilmodifikationen und -reparaturen an Halbzeugen sowie (primär) additiv gefertigten Strukturen realisiert werden. Der breiten Anwendung, gerade bei KMU, stehen noch wesentliche Fragestellungen entgegen. Neben der fertigungstechnischen Gestaltung, Aufbaustrategie und geometrischen Bauteiladaption für Modifikatio-nen oder Reparaturen betrifft dies die schweißbedingten Beanspruchungen im Zusammenhang mit den mikrostruk-turellen Einflüssen durch die additiven Fertigungsschritte insbesondere im Anbindungsbereich von Substrat und Schweißzusatzwerkstoff. Hierfür werden in einem gemeinsamen Forschungsprojekt (FOSTA-P1660/IGF22628BG) der BAM und der TU Chemnitz systematisch Kenntnisse zur metallurgischen Auswirkung sowie zu den resultieren-den Spannungen und Dehnungen beim hybrid-additiven MSG-Schweißen von hochfesten Stählen speziell im Übergangsbereich zwischen Substrat und additiv gefertigter Struktur erarbeitet. Der vorliegende Beitrag fokussiert die durchgeführten Analysen zur Auswirkung der Wärmeführung der AM-Bauteile auf die Abkühlbedingungen, Gefüge und Eigenspannungen, insbesondere im Anbindungsbereich. Hierfür wurden definierte Probenkörper vollautomatisiert mit einem hochfesten speziell für DED-Arc angepassten Massivdraht (Streckgrenze > 790 MPa) auf Substrat-Körper aus S690QL-Grundwerkstoff geschweißt und die Arbeitstemperatur sowie die Streckenenergie innerhalb eines Design of Experiments variiert. Hinsichtlich der Schweißwärmeführung wurden t8/5-Abkühlzeiten im empfohlenen Verarbeitungsbereich (ca. 5 s bis 20 s) sichergestellt. Die Ergebnisse zeigen einen deutlichen Einfluss der Wärmeführung auf die lokalen Eigenspannungen insbesonde-re im Anbindungsbereich. Mit den Ergebnissen lassen sich Verarbeitungsempfehlungen erarbeiten, um DED-Arc-Prozesse für beanspruchungsgerechte und risssichere hybrid-additive Fertigung zur Bauteilmodifizierung und -reparatur zu etablieren. Dies ermöglicht gerade KMU eine wirtschaftliche und ressourcenschonende Fertigung hochfester Stahlkomponenten