TY - JOUR A1 - Rossi, Andrea A1 - Corrao, Elena A1 - Alladio, Eugenio A1 - Drobne, Damjana A1 - Hodoroaba, Vasile-Dan A1 - Jurkschat, Kerstin A1 - Kononenko, Veno A1 - Madbouly, Loay Akmal A1 - Mrkwitschka, Paul A1 - Yasamin, Nakhli A1 - Novak, Sara A1 - Radnik, Jörg A1 - Saje, Špela A1 - Santalucia, Rosangela A1 - Sordello, Fabrizio A1 - Pellegrino, Francesco T1 - Multivariate optimization and characterization of graphene oxide via design of experiments and chemometric analysis N2 - Controlling the structure and properties of graphene oxide (GO) remains a challenge due to the poor reproducibility of conventional synthetic protocols and limited understanding of parameter-property relationships. In this study, we present an integrated analytical framework that combines Design of Experiments (DoE) with chemometric modelling to systematically assess the effects of eight synthesis variables on GO’s physicochemical and functional features. A Plackett–Burman experimental design enabled efficient screening of synthesis conditions, while comprehensive characterization (spanning UV–Vis spectroscopy, XPS, SEM–EDX, TEM–EDX, and XRD) was coupled with multivariate tools (Principal Component Analysis and Multiple Linear Regression) to identify statistically significant correlations between synthetic inputs and material responses. Notably, we demonstrate that UV–Vis spectra can serve as a robust proxy for oxidation state, offering a rapid and accessible alternative to surface-sensitive methods. The approach yields a predictive analytical toolkit for guiding GO synthesis and highlights a generalizable strategy for the rational design of flat nanomaterials. This work supports reproducible, resource-efficient material development aligned with Safe and Sustainable by Design (SSbD) principles. KW - Graphene oxide KW - 2D-materials KW - Design of Experiment KW - Synthesis KW - Chemometric analysis PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-652576 DO - https://doi.org/10.1016/j.flatc.2025.100988 SN - 2452-2627 VL - 55 SP - 1 EP - 9 PB - Elsevier B.V. AN - OPUS4-65257 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Huber, Norbert T1 - Machine learning in materials science and engineering – best practice, perspectives and pitfalls N2 - Machine learning (ML) is increasingly utilized to support the data driven analysis of relationships in multidimensional parameter spaces, ideally as an entry point for a more general phenomenological or physics-based model development. Applications include both forward and inverse problems as well as forward problems, for example parameter identification or modeling of structure-property relationships. The talk will give an overview over a variety of solutions that benefit from the capability of artificial neural networks to approximate and interpolate complex relationships that are represented by a set of sparse data. The reason behind is that numerical simulations as well as experiments do often not allow to generate enough data such that the data set is not sufficient for a deep-learning approach in connection with the complexity of the problem at hand. After a short introduction to artificial neural networks along with recommendations for data generation and feature engineering, the talk will cover a range of examples from nanoindentation and material parameter identification, the improvement of characterization techniques by ML correction methods towards recent problems in the prediction of structure-property relationships for materials with complex microstructure. All these examples have in common that a successful ML model typically requires a comprehensive understanding of existing knowledge, expertise in translating this knowledge into meaningful input features, a compact ML architecture, and robust validation of the trained model. The talk will conclude with the example of nanoporous metals that demonstrates the importance of high-quality and bias-free data for the applicability and trustworthiness of the trained model, also emphasizing the need for a culture of open data, specifically towards curated data sets for training and validation of ML models. T2 - WW-Colloquium Department of Materials Science and Engineering CY - Nuremberg, Germany DA - 13.01.2026 KW - Machine learning KW - Nanoindentation KW - Material testing KW - Nanoporous metals PY - 2026 AN - OPUS4-65358 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ruehle, Bastian T1 - MINERVA-OS: The Orchestrator of our SDL for Nano and Advanced Materials Synthesis N2 - We present our SDL "Minerva" and its' Orchestrator "Minerva-OS". We discuss the general architecture of the orchestrator, the problems our orchestration solution solves, associated objectives, and success criteria. We demonstrate how a user would interact with it and give examples of what it has already been used for. We also provide some explanation of the available and planned features, and how workflows/experiments are represented. Lastly, we discuss key technical challenges we faced during development. T2 - Orchestration Alignment Virtual Workshop CY - Online meeting DA - 20.01.2026 KW - Self Driving Labs KW - Materials Acceleration Platforms KW - Workflows KW - Orchestration PY - 2026 AN - OPUS4-65422 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Onyenso, Gabriel A1 - AI-Zawity, Jiwar A1 - Farahbakhsh, Nastaran A1 - Schardt, Annika A1 - Yadigarli, Aydan A1 - Vakamulla Raghu, Swathi Naidu A1 - Engelhard, Carsten A1 - Müller, Mareike A1 - Schönherr, Holger A1 - Killian, Manuela S. T1 - Novel Ag-modified zirconia nanomaterials with antibacterial activity N2 - The outcome of an implant procedure largely depends on the implant's surface properties. Biomaterials are now designed to have surfaces with multifunctionality, such as favorable tissue integration and the ability to combat bacterial adhesion and colonization. Herein, we report on a simple approach to improve the antibacterial properties of zirconia nanotubes (ZrNTs) coatings by decorating with silver nanoparticles (AgNP), achieved through electrochemical anodization of a zirconium–silver alloy (Zr–Ag). The AgNPs were shown to partially consist of Ag2O, potentially enhancing the availability of Ag+ ions for antibacterial activity. The modified ZrNTs were characterized using SEM, EDS, ToF-SIMS, and XPS to determine their structural morphology and chemical composition, and were further subjected to antibacterial testing. The silver and zirconium ion release behavior was monitored via ICP-MS. ZrNTs decorated with AgNP exhibit strong antimicrobial activity (>99% bacterial killing) against both S. aureus and E. coli. Antimicrobial tests indicate that the antibacterial activity against the Gram-positive pathogen S. aureus was improved by a factor of 100 compared to unmodified ZrNTs, while unmodified ZrNTs already showed a comparable reduction of viable Gram-negative E. coli. This strategy illustrates a straightforward and effective modification that optimizes the interface between the host environment and the biomaterial surface to meet the very important criteria of biocompatibility and active antibacterial response. KW - Mass Spectrometry KW - Nanoparticles KW - Advanced Materials KW - ICP-MS KW - Antimicrobial material KW - ToF-SIMS PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653990 DO - https://doi.org/10.1039/d5ra07099f SN - 2046-2069 VL - 16 IS - 3 SP - 2286 EP - 2297 PB - Royal Society of Chemistry (RSC) AN - OPUS4-65399 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Zaki, Mohammad T1 - Nano-And Advanced Materials Synthesis In A Self-Driving Lab (SDL) N2 - Nano- and advanced materials are recognized as key enabling technologies of the 21st century, offering exceptional potential to drive innovation and tackle pressing challenges in materials science. To fully realize this potential, it is essential to develop and improve tools that accelerate their design, development, and optimization. Recognizing this pressing need, we present a Self-Driving Lab (SDL) that integrates robotics for batched autonomous synthesis – from molecular precursors to fully purified nanomaterials, with automated characterization and data analysis, for a complete and reliable nanomaterial synthesis workflow. By fully automating these three process steps for seven different materials from five representative, completely different classes of nano- and advanced materials (metal, metal oxide, silica, metal organic framework, and core–shell particles) that follow different reaction mechanisms, we demonstrate the great versatility and flexibility of the platform. The system also exhibits modularity, impressive adaptability in terms of reactions scales and incorporates in-line characterization measurement of hydrodynamic diameter, zeta potential, and optical properties (absorbance, fluorescence) of the nanomaterials, along with automating data analysis of at-line or off-line characterization techniques such as electron microscopy image analyses. Automated characterization and data analysis is complemented by a machine learning–driven feedback loop employing active learning algorithms (e.g., Bayesian optimization, artificial neural networks, and downhill simplex methods) to iteratively suggest new experimental parameters toward desired material properties. Therefore, the excellent reproducibility for material syntheses when run on the SDL platform multiple times, the material agnostic behavior, the adaptability, and modularity, underscore the SDL’s reliability and potential as a transformative tool for advancing the development and applications of nano- and advanced materials, offering solutions for a sustainable future. T2 - Gordon Research Seminar and Conference, Multifunctional Materials and Structures-conference CY - Ventura, CA, USA DA - 24.01.2026 KW - Self-Driving Laboratories KW - Materials Acceleration Platforms KW - Nanomaterials PY - 2026 AN - OPUS4-65597 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Zaki, Mohammad T1 - Nano- and Advanced Materials Synthesis in a Self-Driving Lab N2 - Nano- and advanced materials are recognized as key enabling technologies of the 21st century, offering exceptional potential to drive innovation and tackle pressing challenges in materials science [1]. To fully realize this potential, it is essential to develop and improve tools that accelerate their design, development, and optimization. Recognizing this pressing need, we present a Self-Driving Lab (SDL) [2] that integrates robotics for batched autonomous synthesis – from molecular precursors to fully purified nanomaterials, with automated characterization and data analysis, for a complete and reliable nanomaterial synthesis workflow. By fully automating these three process steps for seven different materials from five representative, completely different classes of nano- and advanced materials (metal, metal oxide, silica, metal organic framework, and core–shell particles) that follow different reaction mechanisms, we demonstrate the great versatility and flexibility of the platform. The system also exhibits modularity, impressive adaptability in terms of reactions scales and incorporates in-line characterization measurement of hydrodynamic diameter, zeta potential, and optical properties (absorbance, fluorescence) of the nanomaterials, along with automating data analysis of at-line or off-line characterization techniques such as electron microscopy image analyses [3]. Automated characterization and data analysis is complemented by a machine learning–driven feedback loop employing active learning algorithms (e.g., Bayesian optimization, artificial neural networks, and downhill simplex methods) to iteratively suggest new experimental parameters toward desired material properties. Therefore, the excellent reproducibility for material syntheses when run on the SDL platform multiple times, the material agnostic behavior, the adaptability, and modularity, underscore the SDL’s reliability and potential as a transformative tool for advancing the development and applications of nano- and advanced materials, offering solutions for a sustainable future. T2 - Gordon Research Seminar and Conference CY - Ventura, CA, USA DA - 24.01.2026 KW - Self-Driving Laboratories KW - Materials Acceleration Platforms KW - Nanomaterials PY - 2026 AN - OPUS4-65596 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Eddah, Mustapha T1 - Multi-Energy High Dynamic Range (HDR) Synchrotron X-ray Computed Tomography applied to LTCC samples N2 - Synchrotron X-ray computed tomography (SXCT) is regularly used in materials science to correlate structural properties with macroscopic properties and to optimize manufacturing processes. The X-ray beam energy must be adapted to the sample properties, such as size and density. If both strongly and weakly absorbing materials are present, the contrast to the weakly absorbing materials is lost, resulting in image artifacts and a poor signal-to-noise ratio (SNR). One particular example is a low-temperature co-fired ceramics (LTCC), in which metal connections are embedded in a ceramic matrix and form 3-dimensional conducting structures. This article describes a method of combining SXCT scans acquired at different beam energies, significantly reducing metal artifacts, and improving image quality. We show how to solve the difficult task of merging the scans at low and high beam energy. Our proposed merging approach achieves up to 35 % improvement in SNR within ceramic regions adjacent to metallic conductors. In this way, previously inaccessible regions within the ceramic structure close to the metallic conductors are made accessible. T2 - iCT 2026 CY - Linz, Austria DA - 10.02.2026 KW - Synchrotron x-ray CT KW - Reconstruction algorithm KW - Low-Temperature cofired ceramics KW - Data merging PY - 2026 AN - OPUS4-65583 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Eddah, Mustapha T1 - Multi-Energy High Dynamic Range (HDR) Synchrotron X-ray Computed Tomography applied to LTCC samples N2 - Synchrotron X-ray computed tomography (SXCT) is regularly used in materials science to correlate structural properties with macroscopic properties and to optimize manufacturing processes. The X-ray beam energy must be adapted to the sample properties, such as size and density. If both strongly and weakly absorbing materials are present, the contrast to the weakly absorbing materials is lost, resulting in image artifacts and a poor signal-to-noise ratio (SNR). One example is a low-temperature co-fired ceramics (LTCC), in which metal connections are embedded in a ceramic matrix and form 3-dimensional conducting structures. This article describes a method of combining SXCT scans acquired at different beam energies, significantly reducing metal artifacts, and improving image quality. We show how to solve the difficult task of merging the scans at low and high beam energy. Our proposed merging approach achieves up to 35% improvement in SNR within ceramic regions adjacent to metallic conductors. In this way, previously inaccessible regions within the ceramic structure close to the metallic conductors are made accessible. T2 - iCT 2026 CY - Linz, Austria DA - 10.02.2026 KW - Synchrotron x-ray CT KW - Multi-energy CT KW - Low-Temperature cofired ceramics PY - 2026 AN - OPUS4-65586 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Tuma, Dirk A1 - Mady, A. H. A1 - Baynosa, M. L. A1 - Saad, M. A1 - Dhakal, G. A1 - Kim, W. K. A1 - Shim, Jae-Jin T1 - Morphology-engineered hollow NiTiO₃/C–Ag/Ag₃PO₄ S-scheme heterojunction photocatalyst: mechanistic insights into sunlight-driven tetracycline degradation N2 - Tetracycline (TCH), a widely used antibiotic, persists in aquatic and terrestrial environments, posing ecological risks and accelerating antibiotic resistance. To address this, we report a hollow-structured NiTiO₃/C–Ag/Ag₃PO₄ (NT/C–AAP) photocatalyst—the first hollow-type nickel titanate—synthesized via a self-template solvothermal route followed by photodeposition. The catalyst integrates key design strategies—hollow architecture, oxygen vacancies, carbon coating, and an S-scheme heterojunction—to optimize photocatalytic performance. The hollow structure enhances light harvesting via internal scattering, oxygen vacancies facilitate O2 adsorption and superoxide (O₂•⁻) generation, and the S-scheme heterojunction effectively suppresses electron–hole recombination while preserving strong redox potential. NT/C–AAP achieved 96% TCH degradation within 1 h and 82% mineralization in 3 h under solar light, far exceeding core–shell (18%) and aggregated (47%) NiTiO₃-based catalysts. Complete removal was realized within 40 min under 400 W visible light. The catalyst maintained 96% activity after five cycles, confirming excellent durability. Compared with previously reported NiTiO₃ photocatalysts, NT/C–AAP delivered a 50–400% performance enhancement arising from its engineered hollow structure and improved electronic properties. Mechanistic studies identified O₂•⁻ and •OH radicals as dominant species, validating the role of morphology and interface engineering in directing charge separation and redox activity. Additionally, a catalyst performance index was proposed to facilitate comparison across diverse conditions. Overall, this work introduces a novel, durable photocatalyst that links structural design to functional performance and demonstrates strong potential for practical environmental remediation. KW - Heterojunction photocatalyst KW - Photodegradation KW - Tetracycline PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655946 DO - https://doi.org/10.1007/s42114-025-01600-x SN - 2522-0128 VL - 9 IS - 2 SP - 1 EP - 19 PB - Springer Nature CY - London AN - OPUS4-65594 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Raab, A. R. A1 - Grießler, T. R. A1 - Rück, D. A1 - Li, Z. A1 - Zens, A. A1 - Bruckner, J. R. A1 - Huber, P. A1 - Schönhals, Andreas A1 - Szymoniak, Paulina A1 - Laschat, S. T1 - Salt complexation drives liquid crystalline selfassembly in crown ether–amino acid hybrids N2 - Crown ether–amino acid hybrids represent a promising class of amphiphilic molecules combining ion recognition with self-assembly capabilities. Despite extensive studies on their binding properties, the influence of inorganic salt complexation on their liquid crystalline behaviour remains underexplored. Here we synthesized amphiphilic [18]-crown-6 derivatives of L-dihydroxyphenylalanine and tetrahydroisoquinoline analogues, systematically investigating the effects of alkyl chain length and salt type on mesophase formation. Complexation with various salts induced liquid crystalline phases, transitioning from smectic A to columnar hexagonal structures as anion size and alkyl chain length increased. Structural analyses and electron density mapping revealed assembly into charged superdiscs forming columnar stacks with tunable ion channels. Broadband dielectric spectroscopy highlighted differences in molecular mobility and conductivity linked to molecular design. These findings establish salt complexation as a key strategy to control self-assembly and ion transport in crown ether–amino acid hybrids, advancing their potential in responsive soft materials and ion-conductive applications. KW - Ionic liquid crystals PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655986 DO - https://doi.org/10.1039/d5tc04129e SP - 1 EP - 18 PB - Royal Society of Chemistry (RSC) AN - OPUS4-65598 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Frechilla, A. A1 - Martínez, E. A1 - del Moral, J. A1 - López-Santos, C. A1 - Frechilla, J. A1 - Nuñez-Gálvez, F. A1 - López-Flores, V. A1 - de la Fuente, G.F. A1 - Hülagü, Deniz A1 - Bonse, Jörn A1 - González-Elipe, A.R. A1 - Borrás, A. A1 - Angurel, L.A. T1 - Influence of near-edge Laser-Induced Periodic Surface Structures (LIPSS) on the electrical properties of fs-laser-machined ITO microcircuits N2 - Scalable, cost-effective methods for processing transparent electrodes at the microscale are pivotal to advancing in electrochemistry, optoelectronics, microfluidics, and energy harvesting. In these fields, the precise fabrication of micrometric circuits and patterns plays a critical role in determining device performance, material compatibility, and integration with added-value substrates. In this context, Laser Subtractive Manufacturing stands out as a suitable microfabrication technique for its adaptability to diverse materials and complex configurations, as well as its straightforward scalability, affordability, and eco-friendly nature. However, a challenge in micromachining metals and metal oxides is the inherent formation of Laser-Induced Periodic Surface Structures (LIPSS), which can significantly impair electrical conductivity, particularly when circuit dimensions fall within the micrometer range. Herein, we investigate the micromachining of electrical microcircuits using ultrashort pulse laser systems applied to transparent indium tin oxide (ITO) thin films. We analyze the formation of LIPSS at the edges of the micromachined regions associated with the Gaussian distribution of the energy within the laser spot, and the impact of these structures on the electrical properties of the circuits. Thus, we systematically evaluate the influence of LIPSS orientation and periodicity by fabricating various circuit patterns using femtosecond lasers at green (515 nm) and ultraviolet (UV) (343 nm) wavelengths. A correlation between electrical resistivity measurements and microstructure analysis, as determined by field emission scanning electron and transmission electron microscopy, reveals distinct effects of the formed nanostructures depending on the laser source and its polarization. For the green wavelength, the edge side regions where LIPSS are oriented perpendicular to the ITO track exhibit a resistance higher by a factor just above two compared to those where LIPSS are parallel. Additionally, UV laser processing results in a pronounced reduction of ITO thickness at the boundary between the LIPSS region and the substrate. The mechanisms for the formation of LIPSS with both wavelengths are also discussed. Furthermore, we have determined that in narrow conductive tracks with a width ranging from 6 to 8 µm, the impact of LIPSS is particularly significant because the LIPSS structured region occupies a dominant fraction of the total width. KW - ITO KW - Laser-induced periodic surface structures (LIPSS) KW - Laser subtractive manufacturing KW - fs-laser processing KW - Electrical properties PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655921 DO - https://doi.org/10.1016/j.apsusc.2026.166415 SN - 0169-4332 VL - 731 SP - 1 EP - 13 PB - Elsevier B.V. AN - OPUS4-65592 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Liu, Yuanbin A1 - Zhou, Yuxing A1 - Ademuwagun, Richard A1 - Walterbos, Luc A1 - George, Janine A1 - Elliott, Stephen R. A1 - Deringer, Volker L. T1 - Medium-Range Structural Order in Amorphous Arsenic N2 - Medium-range order (MRO) is a key structural feature of amorphous materials, but its origin and nature remain elusive. Here, we reveal the MRO in amorphous arsenic (a-As) using advanced atomistic simulations, based on machine-learned potentials derived using automated workflows. Our simulations accurately reproduce the experimental structure factor of a-As, especially the first sharp diffraction peak (FSDP), which is a signature of MRO. We compare and contrast the structure of a-As with that of its lighter homologue, red amorphous phosphorus (a-P): we find that a-As has a more uniform dihedral-angle distribution, and so we confirm that its structure can be thought of as a 3-fold coordinated continuous random network in first approximation, in contrast to the more molecular-cluster-like structure of a-P. The pressure-dependent structural behaviors of a-As and a-P differ as well, and the origin of the FSDP is closely correlated with the size and spatial distribution of voids in the amorphous networks. Our work provides fundamental insights into MRO in an amorphous elemental system, and more widely it illustrates the usefulness of automation for machine-learning-driven atomistic simulations. KW - Machine Learned Interatomic Potentials KW - Amorphous KW - Advanced Materials KW - Automation KW - Digitalisation KW - Structure-Property- Relationships PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655952 DO - https://doi.org/10.1021/jacs.5c18688 SN - 0002-7863 SP - 1 EP - 13 PB - American Chemical Society (ACS) AN - OPUS4-65595 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ruehle, Bastian T1 - A Self-Driving Lab for Nano and Advanced Materials Synthesis in a Self-Driving Lab N2 - In this contribution, we present our Self-Driving Lab (SDL) for Nano and Advanced Materials, that integrates robotics for batched autonomous synthesis – from molecular precursors to fully purified nanomaterials – with automated characterization and data analysis, for a complete and reliable nanomaterial synthesis workflow. By fully automating the processing steps for seven different materials from five representative, completely different classes of nano- and advanced materials (metal, metal oxide, silica, metal organic framework, and core–shell particles) that follow different reaction mechanisms, we demonstrate the great versatility and flexibility of the platform. The system also exhibits high modularity and adaptability in terms of reaction scales and incorporates in-line characterization measurement of hydrodynamic diameter, zeta potential, and optical properties (absorbance, fluorescence). We discuss the excellent reproducibility of the various materials synthesized on the platform in terms of particle size and size distribution, and the adaptability and modularity that allows access to a diverse set of nanomaterial classes. We also present several key aspects of the central backend that orchestrates the (parallelized) syntheses workflows. One key feature is the resource management or “traffic control” for scheduling and executing parallel reactions in a multi-threaded environment. Another is the interface with data analysis algorithms from in-line, at-line, and off-line measurements. Here, we will give examples of how automatic image segmentation of electron microscopy images with the help of AI can be used for reducing the “data analysis bottleneck” from an off-line measurement. We will also discuss various machine learning (ML) algorithms that are currently implemented in the backend and can be used for ML-guided, closed-loop material optimization in our SDL. Lastly, we will show our recent efforts in making the workflow generation on SDLs more user-friendly by using large language models to generate executable workflows automatically from synthesis procedures given in natural language and user-friendly graphical user interfaces based on node editors that also allow for knowledge graph extraction from the workflows. In this context, we are currently also working on a common description or ontology for representing the process steps and parameters of the workflows, which will greatly facilitate the semantic description and interoperability of workflows between different SDL hardware and software platforms. T2 - Series on Digitalisation-Meet the Experts | Special Topic: Automation CY - Berlin, Germany DA - 27.02.2026 KW - Self-Driving Labs KW - Materials Acceleration Platforms KW - Advanced Materials KW - Nanomaterials KW - Automation KW - Digitalization PY - 2026 AN - OPUS4-65604 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Krause, Christina A1 - Szymoniak, Paulina A1 - Lohstroh, W. A1 - Juranyi, F. A1 - Zamponi, M. A1 - Frick, B. A1 - Al-Sabbagh, Dominik A1 - Emmerling, Franziska A1 - Zorn, R. A1 - Schönhals, Andreas T1 - Complex molecular dynamics of symmetric model discotic liquid crystals: Comparison of Hexakis(hepta-alkanoyloxy)triphenylene (HOT6) with Hexakis(hexa-alkyloxy)triphenylene (HAT6) N2 - This study investigates the complex molecular dynamics of discotic liquid crystals (DLCs) by comparing two structurally similar compounds: Hexakis(hepta-alkanoyloxy)triphenylene (HOT6) and Hexakis(hexa-alkyloxy)triphenylene (HAT6) having the same triphenyl core and the same length of the alkyl side chain. The difference of both materials is that the alkyl chain is linked by an oxygen bridge to the triphenylene core for HAT6 and by a ester group for HOT6. Using a combination of broadband dielectric spectroscopy, differential scanning calorimetry, X-ray scattering, and neutron scattering techniques, the research explores the glass transition phenomena and relaxation processes in these materials. HOT6, featuring ester linkages, exhibits distinct dynamic behavior compared to HAT6, including two separate glass transitions indicated by the 1- and 2-relaxation found by dielectric spectroscopy which are assigned to the glassy dynamics of the alkyl side chain in the intercolumnar space and that of the columns, respectively. The study reveals that the ester group in HOT6 leads to increased molecular rigidity and altered packing in the intercolumnar space, as evidenced by X-ray scattering and the vibrational density of states. Neutron scattering confirms localized methyl group rotations and a further relaxation process which relates to the -relaxation revealed by dielectric spectroscopy. The findings contribute to a deeper understanding of glassy dynamics in partially ordered systems and highlight the influence of molecular architecture on relaxation behavior in DLCs. KW - Discotic Liquid Crystals PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655171 DO - https://doi.org/10.1039/d5sm01247c SN - 1744-6848 SP - 1 EP - 17 PB - Royal Society of Chemistry (RSC) AN - OPUS4-65517 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Chakraborty, Gouri A1 - Das, Prasenjit A1 - Bhattacharya, Biswajit A1 - Prinz, Carsten A1 - Emmerling, Franziska A1 - Thomas, Arne T1 - Room-temperature superprotonic conductivity in COOH-functionalized multicomponent covalent organic frameworks N2 - In solid materials, the development of hydrogen bonding (H-bonding) networks within pores is crucial for efficient proton conductance. In this study, a chemically stable carboxylic acid-functionalized, quinoline-linked 2D microporous covalent organic framework (COF) (Qy-COOH) was synthesized using the Doebner multicomponent reaction (MCR) and compared to a similar framework lacking the –COOH functionality (Qy-H), prepared via an MC Domino reaction. The proton conductivity of the –COOH-functionalized MCR-COF was significantly enhanced, reaching 10−2 S cm−1, attributed to strong H-bonding interactions between water molecules and the dangling –COOH groups within the COF pores. In contrast, the analogous Qy-H framework exhibited a much lower proton conductivity of 10−5 S cm−1, while an imine-based COF showed only 10−6 S cm−1. This work represents the first demonstration of a general strategy to achieve efficient proton conduction in a class of layered 2D –COOH-functionalized COFs, offering superprotonic conductivity without requiring additives at room temperature. The MCR-COF design approach provides a promising pathway for developing highly stable and high-performance proton-conducting materials. KW - Multicomponebt KW - COF KW - Proton Conductivity KW - Superprotonic PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653526 DO - https://doi.org/10.1039/D5SC06953J SN - 2041-6520 SP - 1 EP - 9 PB - Royal Society of Chemistry (RSC) AN - OPUS4-65352 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bartczak, Dorota A1 - Sikora, Aneta A1 - Goenaga-Infante, Heidi A1 - Altmann, Korinna A1 - Drexel, Roland A1 - Meier, Florian A1 - Alasonati, Enrica A1 - Lelong, Marc A1 - Cado, Florence A1 - Chivas-Joly, Carine A1 - Fadda, Marta A1 - Sacco, Alessio A1 - Rossi, Andrea Mario A1 - Pröfrock, Daniel A1 - Wippermann, Dominik A1 - Barbero, Francesco A1 - Fenoglio, Ivana A1 - Booth, Andy M. A1 - Sørensen, Lisbet A1 - Igartua, Amaia A1 - Wouters, Charlotte A1 - Mast, Jan A1 - Barbaresi, Marta A1 - Rossi, Francesca A1 - Piergiovanni, Maurizio A1 - Mattarozzi, Monica A1 - Careri, Maria A1 - Caebergs, Thierry A1 - Piette, Anne-Sophie A1 - Parot, Jeremie A1 - Giovannozzi, Andrea Mario T1 - Multiparameter characterisation of a nano-polypropylene representative test material with fractionation, light scattering, high-resolution microscopy, spectroscopy, and spectrometry methods N2 - Reference and quality control materials with comparable physicochemical properties to nanoplastic contaminants present in environmental and food nanoplastics are currently lacking. Here we report a nanoplastic polypropylene material prepared using a top-down approach involving mechanical fragmentation of larger plastics. The material was found to be homogeneous and stable in suspension and has been characterised for average particle size, size distribution range, particle number concentration, polypropylene mass fraction and inorganic impurity Content using a wide range of analytical methods, including AF4, cFFF, PTA, (MA)DLS, MALS, SEM, AFM, TEM, STEM, EDS,Raman, ICP-MS and pyGC-MS. The material was found to have a broad size distribution, ranging from 50 nm to over 200 nm, with the average particle size value dependent on the technique used to determine it. Particle number concentration ranged from 1.7–2.4 × 1010 g−1 , according to PTA. Spectroscopy techniques confirmed that the material was polypropylene, with evidence of aging due to an increased level of oxidation. The measured mass fraction was found to depend on the marker used and ranged between 3 and 5 μg g−1 . Inorganic impurities such as Si, Al, Mg, K, Na, S, Fe, Cl and Ca were also identified at ng g−1 levels. Comparability and complementarity across the measurement methods and techniques is also discussed. KW - Polypropylene KW - Nanoplastics KW - Analytics KW - Reference material KW - Scattering methods PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654680 DO - https://doi.org/10.1039/D5EN00917K SN - 2051-8153 SP - 1 EP - 15 PB - Royal Society of Chemistry (RSC) AN - OPUS4-65468 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kärcher, Victor A1 - Reiker, Tobias A1 - da Costa, Pedro F.G.M. A1 - de Camargo, Andrea S.S. A1 - Zacharias, Helmut T1 - Quantum control in size selected semiconductor quantum dot thin films N2 - We introduce a novel technique for coherent control that employs resonant internally generated fields in CdTe quantum dot (QD) thin films at the L-point. The bulk band gap of CdTe at the L-point amounts to 3.6 eV, with the transition marked by strong Coulomb coupling. Third harmonic generation (λ3 = 343 nm, hν = 3.61 eV) for a fundamental wavelength of λ 1 = 1,030 nm is used to control quantum interference of three-photon resonant paths between the valence and conduction bands. Different thicknesses of the CdTe QDs are used to manipulate the phase relationship between the external fundamental and the internally generated third harmonic, resulting in either suppression or strong enhancement of the resonant third harmonic, while the nonresonant components remain nearly constant. This development could pave the way for new quantum interference–based applications in ultrafast switching of nanophotonic devices. KW - Nonlinear nanophotonics KW - Quantum interference KW - Third harmonic KW - Coherent control KW - Thin films KW - Quantum dots PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-625859 DO - https://doi.org/10.1515/nanoph-2024-0529 VL - 14 IS - 2 SP - 229 EP - 239 PB - Walter de Gruyter GmbH AN - OPUS4-62585 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Arai, Marylyn Setsuko A1 - Ravaro, Leandro Piaggi A1 - Brambilla, Gabriel A1 - Maia, Lauro June Queiroz A1 - Reza Dousti, Mohammad A1 - de Camargo, Andrea Simone Stucchi T1 - Upconverting Nanoparticles and Cu(I) Complex-Based Platform for Oxygen Sensing, Thermometry, and Emission Color Tuning N2 - Multifunctional nanoplatforms combine different material properties to meet a wide range of applications, allowing highly customizable systems. In this rapidly advancing research field, we introduce a multifunctional nanomaterial based on the synergy between Tm3+-doped upconverting nanoparticles (UCNPs) and a Cu(I) complex (CuCom). This material is designed for oxygen sensing, optical thermometry, and emission color tuning. In various concentrations, the CuCom complex was electrostatically integrated into a mesoporous silica shell surrounding the core UCNPs (UCNP@mSiO2). The optimized system, UCNP@mSiO2@CuCom-10, was evaluated for different applications. Due to the spectral overlap between the CuCom absorption and the nanoparticles emission, excitation at 980 nm allows most of the UV-blue emission output from the UCNPs to be transferred to the CuCom via luminescent resonance energy transfer (LRET), producing red emission from the molecule. The remaining Tm3+ emission enables optical thermometry, while CuCom’s sensitivity to molecular oxygen supports its application in gas sensing. In upconversion mode, the nanoplatform achieved a Stern−Volmer constant for O2 sensing of 1.64 and demonstrated thermometric relative sensitivities of 0.9% and 1% K−1 at room temperature, with a linear response from 193 to 373 K. Additionally, the emission color of UCNP@mSiO2@CuCom-10 can be tuned from blue to white and yellow, by varying the excitation and temperature, adding further functionality to the system. This multifunctional platform suggests promising applications in biology, medicine, and environmental monitoring. KW - M KW - O2 sensing KW - Upconversion KW - Luminescence resonance energy transfer (LRET) KW - Optical thermometry KW - Mesoporous silica shell PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-625869 SN - 2574-0970 DO - https://doi.org/10.1021/acsanm.4c06351 VL - 8 SP - 854 EP - 862 PB - American Chemical Society (ACS) AN - OPUS4-62586 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Omar, Hassan A1 - Ahmadi, Shayan A1 - Szymoniak, Paulina A1 - Schönhals, Andreas T1 - Molecular Mobility of Thin Films of Poly (bisphenol-A carbonate) Capped and with one Free Surface: From Bulk-like Samples down to the Adsorbed Layer N2 - The molecular mobility of thin films of poly(bisphenol A carbonate) (PBAC) was systematically investigated using broadband dielectric spectroscopy, employing two distinct electrode configurations. First, films were prepared in a capped geometry between aluminum electrodes employing a crossed electrode capacitor (CEC) configuration, down to film thicknesses of 40 nm. The Vogel temperature, derived from the temperature dependence of relaxation rate of the α-relaxation, increases with decreasing film thickness characterized by an onset thickness. The onset thickness depends on the annealing conditions, with less intense annealing yielding a lower onset thickness. Additionally, a broadening of the β-relaxation peak was observed with decreasing thickness, attributed to the interaction of phenyl groups with thermally evaporated aluminum, resulting in a shift of certain relaxation modes to higher temperatures relative to the bulk material. A novel phenomenon, termed the slow Arrhenius process (SAP), was also identified in proximity to the α-relaxation temperature. For films with thicknesses below 40 nm, nanostructured electrodes (NSE) were utilized, incorporating nanostructured silica spacers to establish a free surface with air. This free surface causes an enhancement in the molecular mobility for the 40 nm sample, preserving the β-relaxation as a distinct peak. The α-relaxation was detectable in the dielectric loss down to 18 nm, shifting to higher temperatures as film thickness is decreased. Notably, the onset thickness for the increase in Vogel temperature was lower in the NSE configuration compared to the CEC setup, attributed to the presence of the polymer-air interface. KW - Thin polymer films PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-623422 DO - https://doi.org/10.1039/d4sm01238k SN - 1744-6848 VL - 21 IS - 2 SP - 241 EP - 254 PB - RSC AN - OPUS4-62342 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - McGonigle, Rebecca A1 - Glasgow, Jodie A1 - Houston, Catriona A1 - Cameron, Iain A1 - Homann, Christian A1 - Black, Dominic J. A1 - Pal, Robert A1 - MacKenzie, Lewis E. ED - MacKenzie, Lewis E. T1 - Autoclave reactor synthesis of upconversion nanoparticles, unreported variables, and safety considerations N2 - Autoclave reactors are widely used across chemical and biological sciences, including for the synthesis of upconversion nanoparticles (UCNPs) and other nanomaterials. Yet, the details of how autoclave reactors are used in such synthesis are rarely reported in the literature, leaving several key synthesis variables widely unreported and thereby hampering experimental reproducibility. In this perspective, we discuss the safety considerations of autoclave reactors and note that autoclaves should only be used if they are (a) purchased from reputable suppliers/manufacturers and (b) have been certified compliant with relevant safety standards. Ultimately, using unsuitable autoclave equipment can pose a severe physical hazard and may breach legal safety requirements. In addition, we highlight several parameters in autoclave synthesis that should be reported as standard to maximise the reproducibility of autoclave synthesis experiments across materials and chemistry research. We encourage users of autoclave synthesis vessels to: (1) adopt high-safety autoclaves and (2) report the many experimental variables involved to enhance experimental reproducibility. KW - Reference material KW - Nano KW - Particle KW - Shell KW - Fluorescence KW - Lifetime KW - Decay kinetics KW - Synthesis KW - Quality assurance KW - Method KW - Energy transfer KW - Upconversion KW - Autoclave synthesis KW - Data comparability PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-625672 DO - https://doi.org/10.1038/s42004-025-01415-3 VL - 8 IS - 1 SP - 1 EP - 7 PB - Springer Science and Business Media LLC AN - OPUS4-62567 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -