TY - CONF A1 - George, Janine T1 - Robust Data Generation, Heuristics and Machine Learning for Materials Design N2 - My talk covered, among other things, robust data generation for machine learning. It showed how heuristics can be used within machine learning models and how they might also be extracted from machine learning models. Beyond this, I showed an automated pipeline for training machine learning potentials. T2 - Workshop on AI in Sustainable Materials Science CY - Düsseldorf, Germany DA - 27.01.2026 KW - Automation KW - Digitalisation KW - Materials Design KW - Thermal Conductivity KW - Chemical bonding KW - Materials Acceleration Platforms PY - 2026 AN - OPUS4-65427 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - George, Janine T1 - Robust Data Generation, Heuristics and Machine Learning for Materials Design N2 - My talk covered, among other things, robust data generation for machine learning. It showed how heuristics can be used within machine learning models and how they might also be extracted from machine learning models. Beyond this, I showed an automated pipeline for training machine learning potentials. T2 - Seminar Gruppe Stephan Roche CY - Barcelona, Spain DA - 22.01.2026 KW - Automation KW - Machine Learning KW - Materials Acceleration Platforms KW - Thermal Conductivity KW - Phonons KW - Bonding Analysis PY - 2026 AN - OPUS4-65428 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Rurack, Knut T1 - Functional polymeric coatings for sensory applications N2 - The growing demand for the detection of relevant chemical compounds as close as possible to their point of origin—whether in industrial processes, for (civilian or military) security, or for environmental monitoring—has increased the importance of functional polymers with molecular recognition capabilities. These materials must meet practical requirements arising from very different real-world scenarios in which simple, robust, and field-deployable approaches are needed and in which bioanalytical binders often suffer significant performance losses. Polymer recognition matrices therefore serve as an essential complement to established laboratory-based analytical technologies. The realization of rapid and reliable onsite detection places specific demands on material design: polymeric recognition layers must be produced with minimal thickness, integrated onto suitable carrier media, and designed for both selectivity and operational robustness. This presentation will introduce our work on molecularly imprinted polymers (MIPs) that have been specifically developed for the detection of relevant contaminants such as pesticides and perfluorinated compounds. Beyond these target analytes, the presentation will show how such polymer layers can support robust, sustainable diagnostic concepts, and it will outline generalizable design principles that enable their extension to a broad spectrum of analytical challenges. T2 - Institutskolloquium des Instituts für Chemie, Humboldt Universität zu Berlin CY - Berlin, Germany DA - 28.01.2026 KW - Functional organic materials KW - Responsive polymers KW - Sensing KW - Molecularly imprinted polymers PY - 2026 AN - OPUS4-65435 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Radnik, Jörg T1 - The role of Critical Raw Materials in Advanced Materials for the Energy Transition N2 - Based on the UBA report “Advanced materials for energy transition” by Xenia Knigge and Jörg Radnik the role of critical raw materials is discussed. Critical raw materials are needed in main fields of the energy transition, like photovoltaic, fuel cells, wind energy, and batteries. For the optimisation of the use of these materials different scenarios are discussed like (i) decreasing the needed amount of raw materials, (ii) searching for alternatives, (iii) using technologies which do not require critical raw materials, (iv) increasing the recycling rates, and (v) expanding the raw material sources. T2 - IRISS policy dialogue CY - Online meeting DA - 12.01.2026 KW - Solar Cells KW - Fuel cells KW - Batteries KW - Multi-use materials PY - 2026 AN - OPUS4-65451 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 - Rahner, E. A1 - Thiele, T. A1 - Voss, Heike A1 - Müller, F.A. A1 - Bonse, Jörn A1 - Gräf, S. T1 - Objective, high-throughput regularity quantification of laser-induced periodic surface structures (LIPSS) N2 - The growing demand for precise surface functionalization through laser-generated periodic surface structures highlights the necessity for efficient, reproducible, and objective evaluation methods to evaluate their structural regularity. We introduce ReguΛarity (v.1.2.7), a freely available, Python-based software with a graphical user interface for the automated, quantitative assessment of the regularity of laser-induced periodic surfaces structures (LIPSS), obtained from optical microscopy, SEM, or AFM. The software integrates image segmentation, one- and two-dimensional Fourier analyses, and gradient-based orientation determination to facilitate a comprehensive regularity analysis of grating-like (quasi-)periodic surface patterns with spatial periods Λ. This is achieved through the proposed regularity tuple R, composed of five key parameters: the normalized spread of the spatial period RΛ,2D (from 2D-FT), the normalized variation of the most frequent spatial period RΛ (from 1D-FT), the Gini coefficient G, the Dispersion of the LIPSS Orientation Angle δθ (DLOA), and the mean phase deviation . To demonstrate its applicability, we compare ideal sinusoidal patterns with SEM images obtained from LIPSS on stainless steel (AISI 316L) and aluminum alloy (AlMg5) surfaces, confirming the software’s ability to objectively distinguish between varying levels of structural regularity. ReguΛarity facilitates high-throughput analysis and data-driven process optimization in surface engineering and laser materials processing. KW - Laser-induced periodic surface structures (LIPSS) KW - Image processing KW - Regularity quantification KW - Fourier analysis KW - Structural homogeneity PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654070 DO - https://doi.org/10.1016/j.apsusc.2026.165919 SN - 0169-4332 VL - 726 SP - 1 EP - 12 PB - Elsevier B.V. AN - OPUS4-65407 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schusterbauer, Robert A1 - Mrkwitschka, Paul A1 - Sahre, Mario A1 - Corrao, Elena A1 - Zurutuza, Amaia A1 - Doolin, Alexander A1 - Pellegrino, Francesco A1 - Radnik, Jörg A1 - Donskyi, Ievgen S. A1 - Hodoroaba, Vasile-Dan T1 - Correlative Chemical Imaging to Reveal the Nature of Different Commercial Graphene Materials N2 - Proper physicochemical characterization of advanced materials and complex industrial composites remains a significant challenge, particularly for nanomaterials, whose nanoscale dimensions and mostly complex chemistry challenge the analysis. In this work, we employed a correlative analytical approach that integrates atomic force microscopy (AFM), scanning electron microscopy (SEM) coupled with energy‐dispersive X‐ray spectroscopy (EDS), time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS), Auger electron spectroscopy (AES), and Raman spectroscopy. This combination enables detailed chemical and structural characterization with sub‐micrometer spatial resolution. Three commercial graphene‐based materials of varying complexity were selected and investigated to test the analytical performance of this approach. Furthermore, one of the commercial graphene oxide samples was chemically functionalized via amination and fluorination. This allowed us to assess how surface modifications influence both the material properties and the limits of the applied analytical techniques. KW - Analytical methods KW - Commercial products KW - Correlative analysis KW - Graphene KW - Surface imaging PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654765 DO - https://doi.org/10.1002/smtd.202502344 SN - 2366-9608 SP - 1 EP - 10 PB - Wiley VHC-Verlag AN - OPUS4-65476 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 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 - Rodriguez, Santiago A1 - Kumanski, Sylvain A1 - Ayed, Zeineb A1 - Fournet, Aurélie A1 - Bouanchaud, Charlène A1 - Sagar, Amin A1 - Allemand, Frédéric A1 - Baulin, Vladimir A. A1 - Resch‐Genger, Ute A1 - Cortés, Juan A1 - Sibille, Nathalie A1 - Chirot, Fabien A1 - Wegner, Karl David A1 - Antoine, Rodolphe A1 - Le Guével, Xavier A1 - Bernadó, Pau T1 - Programming the Optoelectronic Properties of Atomically Precise Gold Nanoclusters Using the Conformational Landscape of Intrinsically Disordered Proteins N2 - The rational design of hybrid nanomaterials with precisely controlled properties remains a central challenge in materials science. While atomically precise gold nanoclusters (Au‐NCs) offer molecule‐like control over a metallic core, tuning their optoelectronic behavior via surface engineering is often empirically driven. Here, we establish a design principle by demonstrating that the conformational landscape of intrinsically disordered proteins (IDP) can be used as a programmable scaffold to rationally modulate the photophysical properties of a covalently bound Au‐NC. We synthesized a series of bioconjugates between Au 25 nanoclusters and bioengineered IDPs containing a variable number of cysteine anchoring points. A combination of mass spectrometry, small‐angle X‐ray scattering, and modeling on the conjugates indicates that increasing the number of covalent anchors systematically restricts the conformational ensemble, inducing a progressively more compact protein shell around nanoclusters. This structural rigidification at the interface directly translates into a 15‐fold enhancement of the Au‐NC near‐infrared photoluminescence and a six‐fold increase in its average lifetime. Our findings demonstrate that the conformational plasticity of IDPs and the capacity to engineer them can be harnessed as a molecular tuning knob, moving to a new regime of programmable soft‐matter control over the properties of quantum‐confined nanomaterials for tailored biotechnological applications. KW - Fluorescence KW - Custer KW - Nano KW - Advanced material KW - Characterization KW - Fluorescence quantum yield KW - Integrating sphere spectroscopy KW - Thiol ligands KW - Gold KW - Surface chemistry KW - SWIR KW - Mass spectrometry KW - Protein PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655086 DO - https://doi.org/10.1002/chem.202502991 SN - 0947-6539 SP - 1 EP - 9 PB - Wiley VHC-Verlag AN - OPUS4-65508 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Rastgou, Masoud A1 - Hülagü, Deniz A1 - Danilenko, Aleksandr A1 - Manoocheri, Farshid A1 - Hertwig, Andreas A1 - Ikonen, Erkki T1 - Comparison of thin-film thickness measurements using ellipsometry and reflectometry with uniform samples N2 - This study evaluates spectroscopic ellipsometry and reflectometry using high-quality SiO2 and Al2O3 thin-films on Si substrates, thereby facilitating a detailed assessment of consistency of measurement results and uncertainty analyses. The results with detailed uncertainty budgets indicate good agreement between the two methods across a broad layer thickness range from 10 nm to 2000 nm, with deviations remaining well within the measurement uncertainties. Ellipsometry results have lower uncertainty than reflectometry results especially with the thinner layers, whereas reflectometry uncertainties are lower with the thickest layers studied. This work underscores the importance of rigorous thickness characterization and reliable uncertainty evaluation as critical factors in advancing both modeling and measurement practices in thin-film metrology. KW - Ellipsometry KW - Reflectometry KW - Thin Film Metrology KW - Measurement Accuracy PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655209 DO - https://doi.org/10.1088/1681-7575/ae3964 SN - 0026-1394 VL - 63 IS - 1 SP - 1 EP - 14 PB - IOP Publishing CY - Bristol, UK AN - OPUS4-65520 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - George, Janine T1 - Robust Data Generation, Heuristics and Machine Learning for Materials Design N2 - This talk first introduces students to the Materials Acceleration Platforms and Advanced Materials Characterization at BAM. Then, it motivates high-throuhgput screening for materials discovery and advanced materials simulations based on these core topics. Then four different research studies are presentend: evaluation of generative models, synthesizability prediction via PU learning, acceleration of materials property predictions with bonding analysis and advanced materials simulations supported by automatically trained machine learning potentials. T2 - Guest Lecture in MSE 403/1003, a Seminar in the Curriculum of the University of Toronto CY - Online meeting DA - 13.02.2026 KW - Automation KW - Materials Acceleration Platforms KW - Machine Learning KW - Workflows KW - Phonons KW - Bonding Analysis KW - Thermal Conductivity PY - 2026 AN - OPUS4-65514 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hertwig, Andreas T1 - How can ellipsometry help us to understand ultrashort pulse laser material processing? N2 - Laser processing of materials is a key technology in many fields of modern production. Still, more work is needed to understand the mechanisms behind laser material interaction. Recently, ellipsometry has become a valuable tool for investigating materials pre and post laser irradiation. Imaging ellipsometry and time-resolved methods boost this work and open up the path to a much better understanding of light interaction with solid state surfaces. We use spectroscopic single-spot and imaging ellipsometry to investigate treated and untreated surfaces. The goal is to determine changes in the material dielectric function, as well as geometric changes in surface layers (oxidation, modification, ablation, blistering). A good knowledge of bulk dielectric functions is often needed to model processes caused by laser irradiation. Imaging ellipsometry can play an important role in the post-analysis of laser treated sites on surfaces if combined with other methods such as IR-spectroscopy, SEM, topometric methods, Raman-spectroscopy, and XPS. In this work, we present the results of several studies to investigate laser-treated materials by means of ellipsometry. We cover the following topics: • Ablation of amorphous carbon layers, role of intra-layer interference effects on the result • Amorphisation behaviour of c-Si, depending on the crystal orientation, • Understanding the role of bulk and surface properties on ablation behaviour of classical and multicomponent high-entropy metals, T2 - 13th Workshop on Spectroscopic Ellipsometry CY - Genova, Italy DA - 09.02.2026 KW - Ellipsometry KW - Laser Ablation KW - Femtosecond Technology KW - Surface and Thin Layer Technology KW - Laser Surface processing PY - 2026 AN - OPUS4-65521 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 - 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 - TY - JOUR A1 - Xu, Q. A1 - Szymoniak, Paulina A1 - Kolmangadi, Mohamed A. A1 - Yang, Z. A1 - Wang, S. A1 - Gao, Y. A1 - Shang, J. A1 - Hunger, J. A1 - Aldiyarov, A. A1 - Schönhals, Andreas A1 - Ge, Y. A1 - Qi, Z. T1 - Molecular engineering of supramolecular polymer adhesive with confined water and a single crown ether N2 - Here, we report a water-induced supramolecular polymer built from confined structural water and an intrinsic amphiphilic macrocyclic self-assembly in a nanophase separated structure. The newly designed crown ether macrocycle, featuring strong hydrophilic hydrogen bonding receptor selenoxide and a synergistical hydrophobic selenium-substituted crown core, confines the structural water in a segregated, interdigitated architecture. Although water molecules typically freeze around 0 °C, the confined structural water in this supramolecular polymer remains in a liquid-like state down to 80 °C. Previous studies suggest that multiple crown ether units are needed to generate structural water. However, here, one unit is sufficient to control the formation and disappearance of structural water and consequent supramolecular polymerization. Typically, the DC conductivity of water shows Arrhenius temperature dependency (lnσDC ∝ 1/T). In contrast, this new crown unit maintains water in confined states, which exhibit a Vogel/Fulcher/Tammann behavior (lnσDC ∝ 1/(T-T0)) at temperatures above the glass transition temperature. Moreover, this water-induced supramolecular polymer exhibits remarkable adhesion properties to hydrophilic surfaces and maintains tough adhesion at low temperatures. These findings show how a single small macrocycle can govern the complex structure and functionality of water in supramolecular systems. KW - Supramolecular polymerization PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-623631 DO - https://doi.org/10.1039/D4SC06771A SN - 2041-6539 VL - 16 SP - 1 EP - 9 PB - RSC AN - OPUS4-62363 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Duarte Bernardino, Carolina A1 - Lee, Mihyun A1 - Ren, Qun A1 - Ruehle, Bastian T1 - Facile Spray-Coating of Antimicrobial Silica Nanoparticles for High-Touch Surface Protection N2 - The rising threat from infectious pathogens poses an ever-growing challenge. Metal-based nanomaterials have gained a great deal of attention as active components in antimicrobial coatings. Here, we report on the development of readily deployable, sprayable antimicrobial surface coatings for high-touch stainless steel surfaces that are ubiquitous in many healthcare facilities to combat the spread of pathogens. We synthesized mesoporous silica nanoparticles (MSNs) with different surface functional groups, namely, amine (MSN-NH2), carboxy (MSN-COOH), and thiol groups (MSN-SH). These were chosen specifically due to their high affinity to copper and silver ions, which were used as antimicrobial payloads and could be incorporated into the mesoporous structure through favorable host−guest interactions, allowing us to find the most favorable combinations to achieve antimicrobial efficacy against various microbes on dry or semidry high-touch surfaces. The antimicrobial MSNs were firmly immobilized on stainless steel through a simple two-step spray-coating process. First, the stainless steel surfaces are primed with sprayable polyelectrolyte solutions acting as adhesion layers, and then, the loaded nanoparticle dispersions are spray-coated on top. The employed polyelectrolytes were selected and functionalized specifically to adhere well to stainless steel substrates while at the same time being complementary to the MSN surface groups to enhance the adhesion, wettability, homogeneity, and stability of the coatings. The antimicrobial properties of the nanoparticle suspension and the coatings were tested against three commonly found pathogenic bacteria, Staphylococcus aureus, Pseudomonas aeruginosa, and Escherichia coli, as well as a fungal pathogen, Candida albicans. Especially MSN-SH loaded with silver ions showed excellent antimicrobial efficacy against all tested pathogens under application-relevant, (semi)dry conditions. The findings obtained here facilitate our understanding of the correlation between the surface properties, payloads, and antimicrobial activity and show a new pathway toward simple and easily deployable solutions to combat the spread of pathogens with the help of sprayable antimicrobial surface coatings. KW - Mesoporous silica nanoparticles KW - Thin films KW - Antimicrobial coatings KW - Spray-coating KW - Infectious diseases KW - Pathogen transmission KW - High-touch surfaces PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-626269 DO - https://doi.org/10.1021/acsami.4c18916 SN - 1944-8252 SP - 1 EP - 13 PB - ACS Publications CY - Washington, DC AN - OPUS4-62626 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Senbill, Haytham A1 - Gangan, Amr A1 - Saeed, Ahmed M. A1 - Gad, Mohammed E. A1 - Zeb, Jehan A1 - Fahmy, Alaa T1 - Effects of copper/graphene oxide core-shell nanoparticles on Rhipicephalus ticks and their detoxification enzymes N2 - Nanopesticides have been recently introduced as novel pesticides to overcome the drawbacks of using traditional synthetic pesticides. The present study evaluated the acaricidal activity of Copper/Graphene oxide core-shell nanoparticles against two tick species, Rhipicephalus rutilus and Rhipicephalus turanicus. The Copper/Graphene oxide core-shell nanoparticles were synthetized through the solution plasma (SP) method under different conditions. The nanoparticles synthesized at 180 W and 45 min were highly toxic to Rh. rutilus and Rh. turanicus, with 50% lethal concentration (LC50) values of 248.1 and 195.7 mg ml−1, respectively, followed by those which were synthesized at 120 W/30 mins (LC50 = 581.5 and 526.5 mg ml−1), 120 W/15 mins (LC50 = 606.9 and 686.7 mg ml−1), and 100/45 mins (LC50 = 792.9 and 710.7 mg ml−1), after 24 h of application. The enzyme assays revealed that 180 W/45 min treatment significantly inhibited the activity of acetylcholinesterase (115 ± 0.81 and 123 ± 0.33 U/ mg protein/min) and superoxide dismutase (290 ± 0.18 and 310 ± 0.92 U/ mg protein/min) in Rh. rutilus and Rh. turanicus, respectively, as compared with the negative control. The results also revealed a significantly increased catalase activity (895 ± 0.37 and 870 ± 0.31 U/ mg protein/min) in Rh. rutilus and Rh. turanicus, respectively. The above results indicated that Copper/Graphene oxide core-shell nanoparticles could be a promising alternatives for the management of ticks. KW - Copper/graphene oxide KW - Nanopesticides KW - Rhipicephalus rutilus KW - Rhipicephalus turanicus KW - Acetylcholinesterase KW - Antioxidants PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-629359 DO - https://doi.org/10.1038/s41598-025-86560-4 SN - 2045-2322 VL - 15 SP - 1 EP - 12 PB - Springer Nature CY - London AN - OPUS4-62935 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hörmann, Anja Franziska T1 - GISAXS and XRR for STOP - M30 update N2 - With a representative set of samples measured in reflection geometry at the MOUSE we lead through our recent advances in this talk. A thin polystyrene film serves as an example for X-ray reflectivity and we show the effect of polishing on the reflectivity of stainless steel. Polystyrene spheres spin-coated onto different substrates including the polished stainless steel are demonstrated to show the characteristic scattering of spherical particles in GISAXS. We conclude with the first GISAXS data from laser-induced periodic surface structures (LIPSS) recorded at the MOUSE. T2 - M30 project meeting Surface Transfer of Pathogens (STOP) CY - Sofia, Bulgaria DA - 27.02.2025 KW - X-ray reflectivity KW - Substrate roughness KW - Grazing incidence KW - Particle-based coating PY - 2025 AN - OPUS4-62777 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ruehle, Bastian T1 - Natural language processing for automated workflow and knowledge graph generation in self-driving labs N2 - Natural language processing with the help of large language models such as ChatGPT has become ubiquitous in many software applications and allows users to interact even with complex hardware or software in an intuitive way. The recent concepts of Self-Driving Labs and Material Acceleration Platforms stand to benefit greatly from making them more accessible to a broader scientific community through enhanced user-friendliness or even completely automated ways of generating experimental workflows that can be run on the complex hardware of the platform from user input or previously published procedures. Here, two new datasets with over 1.5 million experimental procedures and their (semi)automatic annotations as action graphs, i.e., structured output, were created and used for training two different transformer-based large language models. These models strike a balance between performance, generality, and fitness for purpose and can be hosted and run on standard consumer-grade hardware. Furthermore, the generation of node graphs from these action graphs as a user-friendly and intuitive way of visualizing and modifying synthesis workflows that can be run on the hardware of a Self-Driving Lab or Material Acceleration Platform is explored. Lastly, it is discussed how knowledge graphs – following an ontology imposed by the underlying node setup and software architecture – can be generated from the node graphs. All resources, including the datasets, the fully trained large language models, the node editor, and scripts for querying and visualizing the knowledge graphs are made publicly available. KW - Natural Language Processing KW - Large Language Models KW - Self-Driving Labs KW - Materials Acceleration Platforms KW - Workflows KW - Nanomaterials KW - Advanced Materials PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-631947 UR - https://github.com/BAMresearch/MAPz_at_BAM/tree/main/Minerva-Workflow-Generator DO - https://doi.org/10.1039/d5dd00063g SN - 2635-098X SP - 1 EP - 10 PB - Royal Society of Chemistry (RSC) AN - OPUS4-63194 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 - Development of new nano- and advanced materials - or improvement of existing ones - are important drivers in materials research due to the high importance of these material classes for various applications. Traditional laboratory methods for material development often suffer from reproducibility issues, inefficiencies, human errors, and long experimental optimization times. To overcome these challenges and thus accelerate and optimize the process of material synthesis and discovery, we are building a Self-Driving Lab (SDL), in which we integrate robotics for autonomous nanomaterial synthesis, and automated characterization and data analysis for a complete and reliable nanomaterial synthesis workflow. We also leverage artificial intelligence (AI) and machine learning (ML) algorithms to analyze characterization results and plan new experiments to optimize material properties in an ML-guided active learning feedback loop. Our SDL is very agnostic towards the types of nano- and advanced materials it can synthesize. On the same SDL platform, we successfully synthesized Stober silica, mesoporous silica, copper-oxide, and gold nanoparticles, as well as metal-organic frameworks and more complex structures from multi-step reactions, such as Au@SiO2 and CuO@SiO2 core-shell nanoparticles. All these material syntheses showed excellent reproducibility when run on the SDL platform multiple times. Automated, in-line characterization measurements of hydrodynamic diameter, zeta potential, and optical properties (absorbance, fluorescence) of the nanomaterials have also been incorporated in the SDL, along with automating data analysis of at-line or off-line characterization techniques such as electron microscopy image analyses [1]. Incorporating these characterization results alongside a machine learning feedback loop that suggests new experimental parameters for obtaining materials with target properties is a key step for developing autonomous, closed-loop optimization processes. In such a process, we typically start by using random sampling to suggest initial experimental parameters, followed by ML-guided active learning algorithms such as Bayesian optimization, artificial neural networks, or downhill simplex optimizers (e.g., Nelder-Mead) that suggest new synthesis parameters to finally arrive at a material with the targeted or enhanced properties. Further improvement and optimization of our SDL has the potential to mitigate challenges faced by traditional approaches and open a way for rapid and reproducible nano- and advanced material synthesis, optimization, and discovery. T2 - ANAKON Conference 2025 CY - Leipzig, Germany DA - 10.03.2025 KW - Self-driving laboratories KW - Materials acceleration platforms KW - Nanomaterials KW - Advanced materials KW - Automation KW - Robotics KW - In-line characterization PY - 2025 AN - OPUS4-62737 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schoenhals, Andreas T1 - The bahvior of inonic liquid crystals as investigated by broadband dielectric spectroscopy and complementary methodas N2 - The behavior of liquid crystals based on phenylbenzoate was investigated using broadband dielectric spectroscopy and advanced calorimetry. The length of the alkyl side chain was systematically varied from 8 to 16 carbon atoms. The experimental results were compared with those obtained from molecular dynamics simulations. T2 - Sympoium: "Dipoles is soft matter - How they move and organize" CY - Leuven, Belgium DA - 06.06.2025 KW - Ionic liquid crystals PY - 2025 AN - OPUS4-63316 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Szymoniak, Paulina A1 - Juranyi, F. A1 - Kruteva, M. A1 - Zorn, R. A1 - Schönhals, Andreas T1 - Low-Frequency Vibrational Density of States of Nanophase- Separated Poly(n‑alkyl methacrylate)s: Confined Phonons and Relationship to Specific Heat N2 - This study investigates the low-frequency vibrational Density of states of nanophase-separated poly(n-alkyl methacrylate)s (PnMAs) and its relationship to specific heat. This system undergoes a nanophase separation for n > 1 in alkyl side chain-rich domains and a backbone-rich matrix. Using inelastic neutron scattering, the low-frequency vibrational density of states (Boson peak, BP) of PnMAs with varying alkyl side chain lengths (methyl, butyl, hexyl, and octyl) is measured. The results reveal that the BP shifts to higher frequencies with increasing side chain length reaching a maximum. This result indicates a counterbalance of confinement effects and the scattering of the matrix. The behavior of the Boson peak of the PnMAs is compared to other nanophase-separated systems, such as Janus-polynorbornenes and hexakis(n-alkyloxy)triphenylene discotic liquid crystals. The study also explores the connection between the BP and specific heat capacity, showing a linear relationship between the maximum frequency of the BP and the maximum temperature of the specific heat capacity anomaly. Moreover, from the measured vibrational density of states, the specific heat capacity is calculated and compared to experimental results. The comparison reveals qualitative agreement between the calculated and experimental data. These findings provide evidence for the sound wave interpretation of the Boson peak. KW - Inelastic Neutron Scattering PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-636928 DO - https://doi.org/10.1021/acs.macromol.5c00898 SN - 1520-5835 SP - 1 EP - 12 PB - ACS Publications AN - OPUS4-63692 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Gawek, Marcel A1 - Szymoniak, Paulina A1 - Hülagü, Deniz A1 - Hertwig, Andreas A1 - Schönhals, Andreas T1 - Molecular Mobility of Thin Films and the Adsorbed Layer of Poly(2-vinylpyridine) N2 - The molecular dynamics of thin films and the adsorbed layer of poly(2-vinylpyridine) (P2VP) were investigated using broadband dielectric spectroscopy (BDS) and spectroscopic ellipsometry. Thin films of P2VP were prepared on silicon substrates and characterized to understand the influence of film thickness on the thermal glass transition temperature (Tg) and molecular mobility. The ellipsometric study revealed a decrease in Tg with decreasing film thickness, attributed to the enhanced mobility at the polymer/air interface. The adsorbed layer, prepared via the solvent leaching approach, exhibited a higher Tg compared to the bulk, indicating reduced molecular mobility due to strong polymer substrate interactions. The dielectric measurements were carried out in two different electrode configurations, crossed electrode capacitors (CEC) and nanostructured electrodes (NSE), where the latter allows for a free surface layer at the polymer/air interface. The relaxation rates of the α-relaxation measured in the CEC geometry collapse into one chart independent from the film thickness. For the thin films measured in the NSE arrangement the relaxation rates slow down with decreasing film thickness which was discussed as related to a stronger interaction of the P2VP segments with the native SiO2 at the surface of the silicon substrate compared to aluminum. It is worth to note that the effect of the enhanced mobility at the polymer/air interface is not observed in the dielectric measurements. BDS measurements in NSE geometry identified an additional relaxation process (α*-relaxation) in thin films, which was more pronounced in the adsorbed layer. This process is hypothesized to be related to molecular fluctuations within the adsorbed layer including the adsorption/desorption dynamics of segments or to a Slow Arrhenius Process (SAP) related to the equilibration dynamics deep in the glassy state. KW - Thin polymer films PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-637181 DO - https://doi.org/10.1039/d5sm00539f SN - 1744-6848 SP - 1 EP - 12 PB - Royal Society of Chemistry (RSC) AN - OPUS4-63718 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Szymoniak, Paulina A1 - Kolmangadi, Mohamed A. A1 - Böhning, Martin A1 - De Souza, N. R. A1 - Juranyi, F. A1 - Zorn, R. A1 - Schönhals, Andreas T1 - Inelastic and Quasielastic Neutron Scattering on Polynorbornenes with Bulky Carbocyclic Side groups N2 - This study investigates the molecular mobility and vibrational properties of polynorbornenes with bulky carbocyclic side groups using inelastic and quasielastic neutron scattering techniques. The polymers, synthesized via metathesis and addition polymerization, exhibit varying degrees of microporosity, which ignificantly influences their gas separation performance. By inelastic neutron scattering experiments, it could be shown that all considered polymers have excess contributions to the low frequency vibrational density of states known as the Boson peak. The maximum frequency of the Boson peak correlates to the microporosity of the polymers. This correlation supports the sound wave interpretation of the Boson peak, suggesting that the microporous structure enhances the compressibility of the material at a microscopic length scale. The molecular mobility, particularly the methyl group rotation, was characterized using elastic scans and quasielastic neutron scattering. The study revealed a temperature dependent relaxation process, with the onset of molecular fluctuations observed around 200 K for the polymer containing methyl groups. For the polymer having no methyl groups only elastic scattering is observed. The methyl group rotation was analyzed in terms of a jump diffusion in a threefold potential with three equivalent energy minima. This leads to an almost correct description of the q dependence of the elastic incoherent scattering function when the number of hydrogen nuclei undergoing the methyl group rotation is considered. It was further evidenced that the fraction of methyl undergoing the methyl group rotation increases with increasing temperature. KW - Polymers of Intrinsic Microporosity KW - Neutron scattering PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-630297 DO - https://doi.org/10.1016/j.polymer.2025.128358 SN - 1873-2291 VL - 328 SP - 241 PB - Elsevier Ltd. AN - OPUS4-63029 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Stühler, Merlin R. A1 - Makki, Hesam A1 - Silbernagl, Dorothee A1 - Dimde, Mathias A1 - Ludwig, Kai A1 - Tegner, Bengt E. A1 - Greve, Christopher A1 - Rausch, Konstantin A1 - Herzig, Eva M. A1 - Köhler, Anna A1 - Plajer, Alex J. T1 - Flexibility and Dynamicity Enhances and Controls Supramolecular Self-Assembly of Zinc(II) Metallogels N2 - Supramolecular self-assembly of stacked architectures is typically achieved through hydrogen bonding or π–π interactions between monomers constructed from stable and inert bonds. In contrast, coordinative interactions of early metals promise distinct self-assembly behaviour due to more flexible bonding geometries and a wider range of stabilities and exchange kinetics. In this report we demonstrate that tailoring the flexible coordination sphere of Zinc(II) complexes via subtle ligand modification promotes not only one but also three-dimensional self-assembly both thermodynamically and kinetically into higher-order fibrous morphologies, the latter being elucidated by electron tomography. As a result, coordination chemistry can be translated into both nanoscopic (fibre stiffness) and macroscopic (thermal gel stability) material properties. Utilizing dynamicity enables gelation via subcomponent self-assembly, constructing the supramolecular polymer network simultaneously with the monomer. Furthermore, coordinative dis- and reassembly via metal-ligand exchange reactions involving the first and second coordination spheres allows for control over gelation and emission of the system. Our report links concepts in supramolecular self-assembly and coordination chemistry by leveraging the unique bonding interactions that cannot be achieved for traditional monomers, promising applications in stimuli-responsive optoelectronics. KW - Nanomaterial KW - AFM KW - Organometallic KW - Gel PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-634221 DO - https://doi.org/10.1002/adfm.202507793 SN - 1616-301X SP - 1 EP - 10 PB - Wiley-VCH GmbH CY - Weinheim AN - OPUS4-63422 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hörmann, Anja Franziska T1 - My surface at a glance: grazing incidence scattering applications N2 - Three literature examples are presented to demonstrate the wide range of applications of grazing incidence scattering. These examples concern 1) the determination of the density of a porous film, 2) how orientation of conducting polymers is observed in grazing incidence scattering, and 3) how the three-dimensional order of nanoparticles is reflected in the data. To conclude we show recent data from the MOUSE lab demonstrating the new capability to observe intermolecular distances in thin films using the molybdenum X-ray source. T2 - Surface Transfer of Pathogens (STOP) - M37 meeting CY - Turin, Italy DA - 11.09.2025 KW - Grazing incidence KW - GISAXS KW - Applications PY - 2025 AN - OPUS4-64115 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hussein, S. A1 - Kühl, A. A. A1 - Golusda, L. A1 - Plattner, C. A1 - Heinze, N. A1 - Sturm, G. A1 - Freise, C. A1 - Traub, Heike A1 - Schannor, Mathias A1 - Trajanoski, Z. A1 - Taupitz, M. A1 - Siegmund, B. A1 - Paclik, D. T1 - Phenotype and function of human monocytes remain mainly unaffected by very small superparamagnetic iron oxide particles N2 - The field of medical application of organic or inorganic nanoparticles is extensive. Medical nanoparticles offer benefits but pose risks. For safe use in diagnostics and therapy, they should be inert, non-immunogenic, non-aggregating, and avoid long-term accumulation in sensitive tissues like bone marrow or the brain. We have developed in-house very small superparamagnetic iron oxide nanoparticles (VSOP), 7 nm in size, which have been successfully used in preclinical magnetic resonance imaging (MRI) to detect intestinal inflammation, neuroinflammation and atherosclerosis. This study examines nanoparticle effects on human blood cells focusing on monocytes in vitro as a first step toward clinical application. Whole blood and monocytes from healthy donors and patients with inflammatory bowel disease were treated with VSOP in vitro and analyzed for changes in their transcriptome, phenotype and function. RNA sequencing of monocytes identified the transferrin receptor as one of the most significantly downregulated genes after VSOP treatment, likely to limit iron uptake. Whereas whole blood RNA sequencing showed significant changes only in three non-coding genes. CyTOF analysis confirmed that VSOP-treated monocytes remain inactive, with no increased proliferation or altered migration. Metabolically, VSOP uptake enhanced the oxygen consumption rate. This effect was likely due to phagocytosis rather than effects mediated by the VSOP itself, as phagocytosis of latex beads showed comparable results. In summary, the analysis of peripheral blood mononuclear cells and monocytes suggests that VSOP treatment has no major impact on immune cell phenotype or function indicating VSOP as a promising diagnostic tool in MRI for inflammatory bowel disease. KW - Imaging KW - Nanoparticle KW - Monocytes KW - Contrast agent KW - Diagnostics KW - ICP-MS KW - LA-ICP-MS KW - VSOP PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-632012 DO - https://doi.org/10.3389/fnano.2025.1584000 SN - 2673-3013 VL - 7 SP - 1 EP - 16 PB - Frontiers Media CY - Lausanne AN - OPUS4-63201 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hülagü, Deniz A1 - Ermilova, Elena A1 - Weise, Matthias A1 - de Préville, Sophie A1 - Hoffmann, Johannes A1 - Morán-Meza, José A1 - Piquemal, Francois A1 - Hertwig, Andreas T1 - Characterization of electrical properties in microstructured ITO layers using spectroscopic ellipsometry N2 - Thin indium tin oxide (ITO) layers are essential in optoelectronics due to their good electrical conductivity, optical transparency in the visible and near infrared regions, substrate adherence and chemical stability. They are widely used in photovoltaic cells, displays, and organic LEDs, and as low emissivity coatings in smart windows and energy-efficient buildings. For nanophotonic devices, understanding the interplay of ITO’s optical and electrical properties is crucial. Electrical resistivity can be tuned by modifying deposition conditions and layer thickness. However, measuring these properties, especially on microstructured surfaces, remains challenging due to the issues like homogeneity and instability during etching. Spectroscopic ellipsometry (SE), a non-destructive and phase-sensitive optical technique, offers precise measurement of thin film thickness and dielectric properties. In this study, we investigated the layer thickness, optical constants, and sheet resistance of unstructured and microstructured ITO thin layers using SE. Unstructured layers were deposited via DC-magnetron sputtering on silicon (Si) substrates in argon (Ar) atmospheres with varying oxygen (O2) flows. This multi-technique approach enhances the understanding of ITO layer structuring and provides robust methodologies for correlating optical and electrical properties, advancing metrology for nanotechnology applications and material science. It also opens the pathway to new reference samples and calibration methods for electrical properties involving device-like structured samples. T2 - ICSE10 - 10th International Conference on Spectroscopic Ellipsometry CY - Boulder, CO, USA DA - 08.06.2025 KW - Ellipsometry KW - Indium tin oxide (ITO) KW - Scanning microwave microscopy (SMM) KW - Sheet resistance calibration standards KW - ITO wet etching PY - 2025 AN - OPUS4-63631 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schmitt, Johannes T1 - Data acquisition system for single particle inductively coupled plasma mass spectrometry (spICP-MS) with nanosecond time resolution N2 - This study presents our data acquisition system prototype for single particle inductively coupled plasma mass spectrometry (spICP-MS) with nanosecond time resolution (nanoDAQ) and a matching data processing approach for time-resolved data in the nanosecond range. The system continuously samples the secondary electron multiplier (SEM) detector signal with a dwell time of approximately 2 ns and enables detection of gold nanoparticles (AuNP) as small as 7.5 nm with a commercial single quadrupole ICP-MS instrument. [1] Analysis of acquired transient data is based on the temporal distance between detector events and a derived ion event density. It was shown that the inverse logarithm of the distance between detector events is proportional to particle size. Also, the number of detector events per particle can be used to calibrate and determine the particle number concentration (PNC) of a nanoparticle dispersion. Particle-by-particle-based analysis of ion event density and other parameters derived from nanosecond time resolution show promising results. High data acquisition frequency of the systems allows recording of a statistically significant number of data points in 60 s or less, which leaves only the sample uptake and rinsing steps as remaining factors for limiting the total measurement time. T2 - 20th European Winter Conference on Plasma Spectrochemistry CY - Berlin, Germany DA - 02.03.2025 KW - ICP-MS KW - Instrumentation KW - Nano KW - Nanoparticle Characterization PY - 2025 AN - OPUS4-63599 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Speight, Isaiah R. A1 - Ardila-Fierro, Karen J. A1 - Hernández, José G. A1 - Emmerling, Franziska A1 - Michalchuk, Adam A. L. A1 - García, Felipe A1 - Colacino, Evelina A1 - Mack, James T1 - Ball milling for mechanochemical reactions N2 - Mechanochemistry is an emerging field with the potential to pave the way for sustainable chemistry. Although the use of mechanical force to initiate chemical reactions has been recognized for millennia, it has often taken a backseat to thermal and photonic methods. Over the past 30 years, mechanochemistry has seen a resurgence of interest, attracting researchers across the globe. Despite its proven ability to address numerous challenges within the chemical community, mechanochemistry remains on the periphery. This Primer serves as a valuable guide for conducting mechanochemical reactions by ball milling, offering an overview of the processes, methods, tools and terminology necessary to embark on research in this field. It also highlights persistent hurdles such as equipment standardization, understanding the impact of new discoveries and the lack of predictability of reaction outcomes. The Primer’s focus is on how mechanochemical ball milling is used in various chemical transformations, distinguishing it from other forms of mechanochemistry discussed in the literature. With a promising future, this Primer serves as a gateway for those aspiring to contribute to the field’s advancement. KW - Mechanochemistry KW - Ball milling KW - Upscaling PY - 2025 DO - https://doi.org/10.1038/s43586-025-00401-2 SN - 2662-8449 VL - 5 IS - 1 SP - 1 EP - 18 PB - Springer Science and Business Media LLC AN - OPUS4-63447 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Rosenbusch, Ivo A1 - Arai, Marylyn Setsuko A1 - Rizzo, Fabio A1 - de Camargo, Andrea S. S. A1 - Ravoo, Bart Jan T1 - A host–guest approach to ratiometric pH sensing using upconversion nanoparticles N2 - A new pH nanosensor based on β-NaYF4:Yb3+/Tm3+ upconversion nanoparticles functionalized with cyclodextrin and a pH-sensitive adamantane-modified nitrobenzoxadiazole dye (NBD-Ad). KW - Host-guest materials KW - Upconversion nanoparticles KW - Ratiometric optical sensors KW - pH sensing PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-637722 DO - https://doi.org/10.1039/d5na00145e SN - 2516-0230 VL - 7 IS - 13 SP - 4142 EP - 4151 PB - Royal Society of Chemistry (RSC) AN - OPUS4-63772 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Go, Eun Sul A1 - Hong, Eun Ji A1 - Lee, Ji Yeong A1 - Stolar, Tomislav A1 - Peterson, Gregory I. A1 - Emmerling, Franziska L. A1 - Kim, Kyoungsoo A1 - Kim, Jeung Gon T1 - Insights into Mechanochemical Solid-State Ball-Milling Reaction: Monitoring Transition from Heterogeneous to Homogeneous Conditions N2 - As mechanochemical synthesis has advanced significantly, there has been intense interest in understanding the underlying mechanisms of these reactions. Given that many mechanochemical processes are conducted in the solid-state without solvation yet sometimes yield faster reactions than those in solution, we sought to address the following question: Are mechanochemical reactions homo- or heterogeneous? To investigate, we employed a model system involving the mixing and copolymerization of l-lactide (LLA) and d-lactide (DLA), monitored through powder X-ray diffraction (PXRD), nuclear magnetic resonance, and differential scanning calorimetry. In situ and ex situ PXRD analyses of the mixture of LLA and DLA showed that vibratory ball milling rapidly transformed the initially heterogeneous lactide mixture into a homogeneous phase within one min due to collisions between the balls and the jar. By varying the milling conditions, we were able to regulate the level of mixing, which subsequently influenced the copolymerization outcomes. In the solid-state ball-milling copolymerization of LLA and DLA in the presence of a catalyst and initiator, multiblock copolymers of poly(l-lactic acid) and poly(d-lactic acid) were formed within one min during the early stage of the reaction, when incomplete mixing of the monomers led to a process governed by phase heterogeneity. In contrast, prolonged polymerization promoted conditions approaching homogeneity, ultimately yielding atactic poly(lactic acid). This transition from heterogeneous to homogeneous reactions is a distinctive feature compared to conventional homogeneous reactions, potentially leading to mechano-exclusive reaction designs. KW - Mechanochemistry KW - Ball-milling KW - Homogeneous reaction KW - Heterogeneous reaction PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-638008 DO - https://doi.org/10.1021/jacsau.5c00322 SN - 2691-3704 VL - 5 IS - 6 SP - 2720 EP - 2727 PB - American Chemical Society (ACS) AN - OPUS4-63800 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Deffo, Gullit A1 - Tamo, Arnaud Kamdem A1 - Fotsop, Cyrille Ghislain A1 - Tchoumi, Honorine Hortense Bougna A1 - Talla, Donald Eric Njiajo A1 - Wabo, Calice Gildas A1 - Deussi, Marcel Cédric Ngaha A1 - Temgoua, Ranil Clément Tonleu A1 - Doungmo, Giscard A1 - Njanja, Evangeline A1 - Tonle, Ignas Kenfack A1 - Puzari, Panchanan A1 - Birkemeyer, Claudia A1 - Ngameni, Emmanuel T1 - Metal-organic framework-based materials: From synthesis and characterization routes to electrochemical sensing applications N2 - Metal-organic frameworks (MOFs) are formed by coordination bonds between organic ligands and metal ions or clusters. Their key properties, including high surface area, porosity, and adjustable functionalities, enable diverse applications in gas separation, catalysis, energy storage, luminescence, and more recently, the development of electrochemical sensors. In this review, we provide an overview of various electrochemical methods and discuss different MOF-based electrochemical sensors reported in the literature. We focus on the synthesis of MOFs, their characterization, and the preparation of MOF-based working electrodes for electroanalysis. A brief history of MOFs, along with their nomenclature, classifications, and features, is discussed to provide a chronological understanding of MOFs before delving into their electroanalytical uses. Recent advancements in the use of MOFs as electrode materials for electrochemical sensing have been extensively reviewed and documented, highlighting their increasing relevance in various analytical fields. This review investigates the key properties of MOFs that make them suitable candidates for sensing applications and the ability for post-synthesis modifications to improve their selectivity and sensitivity. It also examines the challenges associated with the synthesis and modification of MOFs, including issues related to scalability, eproducibility, and the stability of the materials under operational conditions. Furthermore, the review discusses potential future directions for the use of MOFs in electrochemical sensing, emphasizing their role as electrode materials to enhance the sensitivity and selectivity of modified sensors for sustainable applications. KW - Metal-organic frameworks (MOFs) KW - MOF synthesis and characterization KW - Electrochemical sensors KW - Electroanalysis PY - 2025 DO - https://doi.org/10.1016/j.ccr.2025.216680 SN - 0010-8545 VL - 536 SP - 1 EP - 78 PB - Elsevier B.V. AN - OPUS4-63742 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ruehle, Bastian T1 - Workflow generation, management, and semantic description for Self-Driving Labs N2 - The software backend that controls the robotic hardware and runs the synthesis workflows is a very important component of any Self-Driving Lab (SDL). On the one hand, it has to deal with orchestrating and managing complex and task-specific hardware through low-level communication protocols and plan and use the available resources as efficiently as possible while executing (parallelized) workflows, on the other hand, it is the interface the users use to communicate with this highly complex platform, and as such, it needs to be as helpful and user-friendly as possible. This includes the AI-aided experimental design in which the system helps the user to decide which experiment to run next, providing automated data analysis from characterization measurements, and offering easy to understand tools and graphical user interfaces for generating the workflows that are executed on the platform. Lastly, the specificity of the workflows and their dependence on the hardware and software of the SDLs necessitates a common description or ontology for making them easily interchangeable and interoperable between different platforms and labs. In this contribution, we present several key aspects of “Minerva-OS”, the central backend that orchestrates the syntheses workflows of our SDL for Nano- and Advanced Materials Syntheses [1]. 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 [2] can be used for reducing the “data analysis bottleneck” from an off-line measurement. We will also discuss, compare, and show benchmarks of 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 [3] 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 an ontology for representing the process steps of the workflows, which will greatly facilitate the semantic description and interoperability of workflows between different SDL hardware and software platforms. T2 - Accelerate 2025 CY - Toronto, Canada DA - 11.08.2025 KW - Nanomaterials KW - Advanced Materials KW - Workflows KW - Machine Learning KW - SDL PY - 2025 AN - OPUS4-63936 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ruehle, Bastian T1 - Nano- and Advanced Materials Synthesis in a Self-Driving Lab (SDL) N2 - Nano- and advanced materials have been recognized as a key enabling technology of the 21st century, due to their high potential of driving innovations in new clean energy technologies, sustainable manufacturing by substitution of critical raw materials and replacement of hazardous substances, breakthroughs in energy conversion and storage, improvement of the environmental performance of products and processes, and facilitation of circularity. Consequently, improving tools that enhance the development and optimization cycle of nano- and advanced materials is crucial. In this contribution, we present our Self-Driving Lab (SDL) for Nano and Advanced Materials [1], 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 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) of the nanomaterials. 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. These features underscore the SDL’s potential as a transformative tool for advancing and accelerating the development of nano- and advanced materials, offering solutions for a sustainable and environmentally responsible future. T2 - Accelerate 2025 CY - Toronto, Canada DA - 11.08.2025 KW - Nanomaterials KW - Advanced Materials KW - Automation KW - SDL KW - MAP PY - 2025 AN - OPUS4-63935 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Huber, Norbert T1 - Testing and analysis of materials and components ‒ an expedition from lab to field in a digitally transforming world N2 - In an era where digital transformation is reshaping every facet of our lives, the field of material science and engineering is no exception. This presentation delves into the exciting journey of material and component testing, tracing its path from the confines of the laboratory to the vast expanse of real-world applications, with a particular focus on enhancing safety and reliability. We will explore how modern techniques are pushing the boundaries of conventional material testing, revealing new dimensions of material behavior and performance that are crucial for ensuring safety. The integration of in situ quality control within production processes is revolutionizing manufacturing, ensuring unparalleled precision and reliability, which are essential for maintaining high safety standards. As we venture into the realm of Structural Health Monitoring (SHM), discover how cutting-edge technologies are being deployed in field applications, from infrastructure to renewable energy sectors, to monitor and ensure the safety and integrity of critical systems. The presentation will also offer a glimpse into the future, where centralized systems for research data management and innovative digital initiatives promise to transform the landscape of material testing and analysis, further bolstering safety measures. Join us to uncover how these advancements are not only enhancing safety and reliability but also paving the way for a digitally interconnected world. T2 - MaterialsWeek 2025 CY - Frankfurt am Main, Germany DA - 02.04.2025 KW - Characterization KW - Materials testing KW - In situ quality control KW - Digitalization PY - 2025 AN - OPUS4-63918 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Lemiasheuski, Anton A1 - Wehrkamp, F. A1 - Bajer, Evgenia A1 - Sonnenburg, Elke A1 - Göbel, Artur A1 - Porohovoj, Ilja A1 - Bettge, Dirk A1 - Pfennig, Anja T1 - Practical application of an automated 3D metallography system for the reconstruction and microstructural analysis of porosity in a sintered steel N2 - In the 3D microstructural analysis of a digital twin of porosity in the sintered steel Astaloy CrA, pore shape, average pore size as well as pore distribution will be analyzed. Porosity plays a major role in powder-metallurgical materials since it greatly impacts the mechanical properties of these materials and therefore represents a key parameter in their characterization. Based on the robot-assisted automated serial sectioning and imaging (RASI) system of the Federal Institute for Materials Research and Testing (BAM, Bundesanstalt für Materialforschung und Prüfung) in Berlin, the technique of metallographic serial sectioning will be used to image the microstructure and reconstruct a digital 3D twin from the stack of images obtained. Compared with an individual 2D microsection, the quantitative microstructural analysis of this 3D twin will enable more accurate conclusions on the shape, size and distribution of pores. This paper will detail the key steps in 3D microstructural analysis, including the metallographic preparation routine, the imaging technique, image alignment as well as the segmentation of pores. After the methodology has been described, the results of the quantitative microstructural analysis will be presented and the validity of quantitative parameters of 3D and 2D images will be compared and discussed. The analysis of more than 10,000 pores revealed a correlation between pore shape and pore size. It was also found that a 2D representation of the material surface is insufficient for a precise quantitative characterization of porosity. N2 - In der 3D-Gefügeanalyse eines digitalen Zwillings von Poren in einem Sinterstahl des Typs Astaloy CrA werden sowohl die Porenform als auch die durchschnittliche Porengröße und -verteilung analysiert. Die Porosität spielt in pulvermetallurgischen Werkstoffen eine große Rolle, da sie erheblich die mechanischen Eigenschaften beeinflusst und daher bei der Charakterisierung dieser Werkstoffe ein wichtiger Parameter ist. Basierend auf der Verwendung des Robot-Assisted Automated Serial-Sectioning and Imaging (RASI)-Systems der Bundesanstalt für Materialforschung und Prüfung (BAM) in Berlin, wird das metallographische Serienschnittverfahren genutzt, um das Gefüge aufzunehmen und aus dem Bildstapel einen digitalen 3D-Zwilling zu rekonstruieren. Verglichen zu einem 2D-Einzelschliff ermöglicht die quantitative Gefügeanalyse dieses 3D-Zwillings präzisere Aussagen zu Porenform, -größe und -verteilung. Diese Arbeit beschreibt die wesentlichen Schritte, die für eine 3D-Gefügeanalyse nötig sind, darunter die metallografische Präparationsroutine, das Bildgebungs-Verfahren, das Alignment der Bilder sowie die Segmentierung der Poren. Im Anschluss an die methodische Darstellung werden die Ergebnisse der quantitativen Gefügeanalyse präsentiert und ein Vergleich zwischen der Aussagekraft der quantitativen Parameter von 3D- und 2D-Abbildungen diskutiert. Bei der Analyse von über 10.000 Poren konnte eine Korrelation zwischen der Form und der Porengröße aufgezeigt werden. Weiterhin konnte aufgezeigt werden, dass eine 2D-Abbildung der Werkstoffoberfläche nicht ausreichend für eine eindeutige quantitative Beschreibung der Porosität ist. KW - 3D Metallographie KW - RASI KW - Porenstruktur PY - 2025 DO - https://doi.org/10.1515/pm-2025-0049 SN - 2195-8599 VL - 62 IS - 8 SP - 516 EP - 535 PB - De Gruyter Brill AN - OPUS4-63930 LA - mul AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ruehle, Bastian T1 - Nano- and Advanced Materials Synthesis in a Self-Driving Lab (SDL) N2 - Nano- and advanced materials have been recognized as a key enabling technology of the 21st century, due to their high potential of driving innovations in new clean energy technologies, sustainable manufacturing by substitution of critical raw materials and replacement of hazardous substances, breakthroughs in energy conversion and storage, improvement of the environmental performance of products and processes, and facilitation of circularity. Consequently, improving tools that enhance the development and optimization cycle of nano- and advanced materials is crucial. In this contribution, we present our Self-Driving Lab (SDL) for Nano and Advanced Materials [1], 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 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) of the nanomaterials. 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. These features underscore the SDL’s potential as a transformative tool for advancing and accelerating the development of nano- and advanced materials, offering solutions for a sustainable and environmentally responsible future. T2 - Accelerate 2025 CY - Toronto, Canada DA - 11.08.2025 KW - Nanomaterials KW - Advanced Materials KW - Automation KW - SDL KW - MAP PY - 2025 AN - OPUS4-63934 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Walter, Keven A1 - Hoch, Dominik P. A1 - Hertweck, Leon A1 - Balasubramanian, Kannan A1 - Geisler, Jonas A1 - Röllig, Mathias A1 - Neubert, Tilmann J. A1 - Börner, Hans G. T1 - Unlocking the Essence of Lignin: High‐Performance Adhesives That Bond via Thiol‐Catechol Connectivities and Debond on Electrochemical Command N2 - AbstractThe next generation of adhesives requires effective debonding capabilities that can be triggered on demand to enable advanced circular repair and recycling strategies. A new class of lignin‐inspired, two‐component (2K) structural adhesives offers bonding strengths of up to 20 MPa and clean, on‐command electrochemical debonding within 5–30 min. The debonding is induced by a distinct electrochemical oxidation of thiol‐catechol connectivities (TCCs) within the entire adhesive network, enforcing rapid and clean adhesive failure on the cathodic substrate side. The TCC‐functionalities are formed during curing by a thiol‐quinone Michael‐type polyaddition, reacting polyester‐based trithiols with tris‐quinones as lignin‐inspired minimal building blocks. The structural adhesive can be fine‐tuned by adjusting the formulation. The addition of carbon black and ionic liquids facilitates the desired electrochemical transformation of TCC‐catechols to TCC‐quinones. Applying only 9 V for 5–30 min, leads to clean debonding with 72–86% loss of shear strength. A comprehensive study of curing, bonding, and debonding behavior by rheological, spectroscopic, and electrochemical investigations reveals the debonding mechanism by correlating catechol oxidation to adhesive performance. The electrochemical debonding capability of TCC‐structural adhesives is demonstrated in a functional prototype, where on‐command detachment of a cover glass from a display device is achieved within 6.5 min. KW - Lignin-inspired KW - Electrochemical-Debonding KW - Thiol-Catechol-Connectivity (TCC) KW - Michael-Type Polyaddition KW - On-Demand Adhesive Failure PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-639674 DO - https://doi.org/10.1002/adma.202510463 SN - 0935-9648 SP - 1 EP - 10 PB - Wiley VHC-Verlag CY - 69451 Weinheim AN - OPUS4-63967 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Yildirim, Arda A1 - Haug, T. C. V. A1 - Fröba, M. A1 - Huber, P. A1 - Schönhals, Andreas T1 - Molecular fluctuations in mixed-metal MOF-74: influence of the metal composition N2 - A selected series of metal–organic frameworks M-MOF-74 (M = Mg, Co, Ni) and mixed metal MM-MOF-74 (Mg/Co or Mg/Ni) with different compositions of metal atoms have been prepared and further investigated by broadband dielectric spectroscopy (BDS) in a wide temperature range. The dielectric spectra show at least two relaxation processes. Process-A is observed only for the Ni-containing MOFs and is attributed to localized fluctuations of the metal oxide corners. Relaxation processes-B and -C are observed for all prepared MOFs, except that process-B is not observed for Ni-MOF-74. Large-angle fluctuations such as free rotations of the linkers can be excluded due to the structure of MOF-74, but small-angle fluctuations such as torsions are possible. According to numerical simulations carried out for MOF-74, process-B can be attributed to inward and outward fluctuations of the linkers relative to the pore center. Process-C is related to small-angle rotational fluctuations of the linker together with co-rotations of the metal nodes. The latter interpretation is supported by the dependence of the activation energy of the relaxation rate of process-C on the metal composition of the MOFs, which is discussed in terms of the bond lengths between the metal atoms and the linker which decrease in the sequence Mg, Co and Ni. KW - Metal Organic Frameworks PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-639378 DO - https://doi.org/10.1039/d5ra05357a SN - 2046-2069 VL - 15 IS - 35 SP - 29109 EP - 29118 PB - Royal Society of Chemistry (RSC) AN - OPUS4-63937 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kolmangadi, Mohamed A. A1 - Raab, A. R. A1 - Szymoniak, Paulina A1 - Li, Z. A1 - Huber, P. A1 - Laschat, S. A1 - Schönhals, Andreas T1 - Molecular mobility and electrical conductivity of amino acid-based (DOPA) ionic liquid crystals in the bulk state and nanoconfinement N2 - This study explores the molecular mobility, phase behavior, and electrical conductivity of dihydroxyphenylalanine-based ionic liquid crystals (DOPAn, with alkyl side chains n = 12, 14, 16) featuring cyclic guanidiniumchloride headgroups, in both bulk and nanoconfined states. Using broadband dielectric spectroscopy, differential scanning calorimetry, and fast scanning calorimetry, the research uncovers a complex interplay between molecular structure, self-assembly, and molecular mobility. In bulk, DOPAn shows a phase sequence from plastic crystalline to hexagonal columnar and isotropic phases, driven by superdisc formation and columnar organization. Multiple relaxation processes are identified: localized side-chain dynamics (γ-relaxation), ionic headgroup or core motions (α1-relaxation), and cooperative alkyl domain fluctuations (α2-relaxation). Conductivity decreases with increasing side chain length. Under nanoconfinement in anodic aluminum oxide membranes, phase behavior changes: the Colh–Iso transition is suppressed, and a new α3-relaxation appears, linked to dynamics in an adsorbed interfacial layer. DC conductivity drops by up to four orders of magnitude due to confinement effects, altered molecular orientation, and phase transitions—especially the emergence of a nematic-like state in DOPA16. These findings highlight the importance of molecular design, pore geometry, and surface chemistry in tuning ionic liquid crystal properties for advanced applications in nanofluidics, ion transport, and responsive materials. KW - Ionic Liquid Crystals PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-639657 DO - https://doi.org/10.1039/d5cp02406d SN - 1463-9084 SP - 1 EP - 17 PB - Royal Society of Chemistry (RSC) AN - OPUS4-63965 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Szymoniak, Paulina T1 - Bio-Based Vitrimers: Cracking the Code of Recyclability, Exchange Reactions and Flame Retardancy N2 - Vitrimers are a promising class of sustainable materials that offer an alternative to traditional epoxy thermosets in line with circular economy principles. Built on covalent adaptive networks (CANs), they can rearrange their chemical bonds in response to external stimuli, giving them properties like recyclability, shape-memory, and self-healing. These materials combine the strength of thermosets with the reprocessability of thermoplastics, making them attractive for next-generation applications. This study focuses on a bio-based vitrimer made from glycerol triglycidyl ether (GTE) and a vanillin-derived imine hardener (VA), which reacts through catalyst-free imine metathesis. To better understand the recyclability mechanisms of such systems, especially the dynamic bond exchange, we apply a comprehensive suite of techniques including dielectric spectroscopy, neutron scattering, mechanical analysis, and calorimetry. By linking molecular dynamics with macroscopic performance, the work aims to support the development of vitrimers as practical, recyclable materials. T2 - EPF2025 - European Polymer Congress CY - Groningen, The Netherlands DA - 22.06.2025 KW - Polymer recycling PY - 2025 AN - OPUS4-63859 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hülagü, Deniz A1 - Ermilova, Elena A1 - Weise, Matthias A1 - de Préville, Sophie A1 - Hoffmann, Johannes A1 - Morán‐Meza, José A1 - Piquemal, François A1 - Hertwig, Andreas T1 - Multimethod Electrical Characterization of Thin Indium Tin Oxide Films: Structuring and Calibration Sample Development for Scanning Probe Microscopy N2 - 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. KW - Ellipsometry KW - Indium tin oxide (ITO) KW - Scanning microwave microscopy (SMM) KW - Sheet resistance calibration standards KW - ITO wet etching PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-626242 DO - https://doi.org/10.1002/pssa.202400871 SN - 1862-6300 VL - 222 IS - 14 SP - 1 EP - 18 PB - Wiley CY - Hoboken, New Jersey, USA AN - OPUS4-62624 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Szymoniak, Paulina T1 - Nanoscale Confinement Effects in Thin Films of Rigid-Backbone Polymers N2 - Thin polymer films play a crucial role in modern technologies, with applications spanning flexible electronics, membranes, coatings, and nanodevices. Their reduced dimensions result in unique physical behavior, often deviating significantly from bulk properties due to confinement and interfacial effects. In this study, we investigate how nanoscale confinement and polymer–substrate interactions influence the structural and dynamic properties of supported thin films of two rigid-backbone polymers: poly(bisphenol A carbonate) (PBAC) and polysulfone (PSU). Emphasis was placed on the development of adsorbed interfacial layers, molecular mobility, and the glass transition behavior as functions of film thickness and thermal history. Using a multimodal experimental approach—including Atomic Force Microscopy (AFM), Broadband Dielectric Spectroscopy (BDS), Differential and Fast Scanning Calorimetry (DSC, FSC), and Ellipsometry—we characterized adsorption kinetics, desorption processes, and segmental dynamics across a wide range of thicknesses and annealing conditions. Special attention was given to the formation and growth regimes of the adsorbed polymer layers, including a newly observed pre-growth stage, and their effect on thermal and dielectric relaxation behavior. To probe dynamics in ultrathin films, two dielectric electrode configurations—crossed electrode capacitors and nanostructured electrodes—were employed, enabling measurements down to 10 nm and isolated adsorbed layer. This comprehensive analysis provides insight into how one-dimensional confinement and interfacial interactions modulate macromolecular behavior, which is critical for the design of functional nanostructured polymeric systems in advanced applications. T2 - 10th International Discussion Meeting on Relaxations in Complex Systems (10thIDMRCS) CY - Barcelona, Spanien DA - 20.06.2025 KW - Thin films PY - 2025 AN - OPUS4-63858 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kamoun, E. A1 - Afifi, K. A1 - Szymoniak, Paulina A1 - Schönhals, Andreas A1 - Fahmy, Alaa T1 - Structure-property relationship of cross-linked chitosan-ethyl cellulose membranes N2 - Intensive research is focused on creating cost-effective, high-performance polyelectrolyte membranes (PEMs) for electrochemical devices designed to generate and/or store electrical energy. On the other hand, biopolymer materials have been utilized in a wide range of applications across medical and engineering fields, as well as in the textile and energy sectors. Therefore, in this study, chemically cross-linked chito-san/ethyl cellulose-citric acid (CS-EC-CA) membranes were prepared by a casting technique. The structure-property relationship of CS-EC/CA has been discussed based on the molar ratio of CS. The structural properties of the resultant membrane were characterized using Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy, thermal stability was assessed using thermogravimetric analysis. Moreover, the ion exchange capacity (IEC) and water uptake of the membrane were studied. FTIR analysis revealed a significant broadening of absorption peaks in the range of 3200–3500 cm-1 , corresponding to -OH groups, presence of CA. A new peak at 1725 cm-1 confirmed the formation of chemical linkages between CA and CS-EC. The results of the thermal analysis revealed that a thermally stable membrane was obtained when it was chemically cross-linked compared to non-cross-linked membranes. The IEC values of the modified membranes were enhanced significantly, increasing from 0.08 mmol/g for pure CS to 0.5 mmol/g for CS (50%) and 0.8 mmol/g for CS (50%) cross-linked withCA. Furthermore, the cross-linked membranes demonstrated the lowest water and ethanol uptake values, emphasizing their suitability for fuel cell applications. KW - Polyelectrolyte membranes PY - 2025 DO - https://doi.org/10.1063/5.0279022 SN - 1089-7666 VL - 37 IS - 8 SP - 1 EP - 11 PB - AIP Publishing AN - OPUS4-63890 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Gugin, Nikita T1 - Advancing Industrial Mechanochemistry: Real-Time Insights for Sustainable, Solvent-Free Manufacturing N2 - Mechanochemistry is an environmentally friendly synthetic approach that enables the sustainable production of a wide range of chemicals while reducing or eliminating the need for solvents. Reactive extrusion aims to move mechanochemistry from its conventional gram-scale batch reactions, typically performed in laboratory ball mills, to a continuous, large-scale process. Meeting this challenge requires in situ monitoring techniques to gain insights into reactive extrusion and its underlying processes. While the effectiveness of in situ Raman spectroscopy in providing molecular-level information has been demonstrated, our study uses energy-dispersive X-ray diffraction to monitor reactive extrusion in real time at the crystalline level. Our results provide previously unavailable control over thereactiveextrusion process, promoting its perception as an industrially feasible green alternative to traditional solventbased syntheses. T2 - #RSCPoster 2025 CY - Online meeting DA - 04.03.2025 KW - Mechanochemistry PY - 2025 AN - OPUS4-63803 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Gugin, Nikita T1 - Advancing Industrial Mechanochemistry: Real-Time Insights for Sustainable, Solvent-Free Manufacturing N2 - Reactive extrusion has emerged as a continuous approach for conducting mechanochemical reactions on a large scale. However, the use of this method under industrial conditions is hindered by limited understanding. In this study, we unveil the black box of reactive extrusion by employing energy-dispersive X-ray diffraction (EDXRD) to collect time- and spatially resolved in situ data. Our findings demonstrate the EDXRD method’s applicability to a range of chemical transformations and conditions associated with reactive extrusion. T2 - Chemie-Kolloquium & IfC Science Day CY - Berlin, Germany DA - 22.01.2025 KW - Mechanochemistry PY - 2025 AN - OPUS4-63801 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -