TY - JOUR A1 - Abdel-Wakil, W. A1 - Fahmy, Alaa A1 - Kamoun, E. A1 - Hassan, W. A1 - Abdelhai, Q. A1 - Salama, T. T1 - A New Route for Synthesis of Polyurethanevinyl Acetate Acrylate Emulsions as Binders for Pigment Printing of Cotton Fabrics N2 - Herein, two polyurethane oligomers were successfully synthesized using a prepolymer mixing process. The prepolymers were synthesized based on the step-growth addition polymerization of polypropylene glycol, Methylene diphenyl diisocyanate and 2-hydroxyethyl methacrylate or 2-hydroxyethyl acrylate. Isopropanol was functioned as the isocyanate blocking agent. Thereafter, different terpolymer emulsions were prepared by the emulsion graft copolymerization with the vinyl acetate monomer in presence of 2-ethylhexyl acrylate as a vinyl monomer. The chemical structures of the synthesized oligomeric monomers were probed by FTIR spectroscopy and found to vary with the content of acrylic monomer used in the oligomer synthesis phase (i.e.hydroxyethyl acrylate or hydroxyethyl methacrylate). The topography, thermal stability, and particle size of terpolymers were investigated by SEM, TGA, and zeta potential, respectively. The TGA results demonstrated marked enhancement in thermal stability of the synthesized terpolymers up to ca. 600°C, which was concurrent with enhanced surface homogeneity and film properties as evidenced by the SEM images. These terpolymers showed also property enhancement as binders for textile pigment printing in terms of rubbing resistance, color strength and fastness to washing when compared to the commercial binders. These judgments would provide a new competent synthesis route by introducing polyurethane acetate vinyl acrylate as the binder for use in pigment printing of cotton fabrics. KW - Vinyl monomer KW - Polyurethane acetate vinyl acrylate KW - Surface coating KW - Terpolymer KW - Textile binder PY - 2020 DO - https://doi.org/10.21608/ejchem.2020.21712.2292 VL - 63 IS - 3 SP - 1063 EP - 1073 AN - OPUS4-52300 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Abed, Jehad A1 - Bai, Yanh A1 - Persaud, Daniel A1 - Kim, Jiheon A1 - Witt, Julia A1 - Hattrick.Simpers, Jason A1 - Sargent, Edward T1 - AMPERE: automated modular platform for expedited and reproducible electrochemical testing N2 - Rapid and reliable electrochemical screening is critical to accelerate the development of catalysts for sustainable energy generation and storage. This paper introduces an automated and modular platform for expedited and reproducible electrochemical testing (AMPERE), designed to enhance the efficiency and reliability of multivariate optimization. The platform integrates a liquid-handling robot with custommade modular array reactors, offering sample preparation and electrochemical testing in the same platform. Additionally, we use offline inductively coupled plasma optical emission spectroscopy (ICPOES) to measure metal concentrations in the electrolyte after the reaction, which serves as a proxy for assessing the electrochemical stability. We use the platform to conduct 168 experiments continuously in less than 40 hours to examine the influence of catalyst ink formulation on the performance of Ir, Ru, IrO2, and RuO2 for the oxygen evolution reaction (OER) in acid. We specifically investigate the role of solvent type and concentration, catalyst concentration, and binder content on the performance. We find that Ru/RuO2 catalysts show improvements in activity that are not directly linked to improvements in the electrochemical surface area or inversely correlated to Ru dissolution. This suggests a complex interplay between the catalytic performance of the drop-casted catalyst film and ink formulation. AMPERE simplifies catalyst preparation and testing at large scale, making it faster, more reliable, and accessible for widespread use. KW - Electrochemical screening KW - Automated platform KW - Catalysis KW - Energy generation and storage KW - Oxygen evolution reaction (OER) KW - MAPz@BAM PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-614724 DO - https://doi.org/10.1039/d4dd00203b SP - 1 EP - 10 PB - Royal Society of Chemistry (RSC) AN - OPUS4-61472 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Abusafia, A. A1 - Scheid, C. A1 - Meurer, Maren A1 - Altmann, Korinna A1 - Dittmer, U. A1 - Steinmetz, H. T1 - Microplastic sampling strategies in urban drainage systems for quantification of urban emissions based on transport pathways N2 - Tracking waterborne microplastic (MP) in urban areas is a challenging task because of the various sources and transport pathways involved. Since MP occurs in low concentrations in most wastewater and stormwater streams, large sample volumes need to be captured, prepared, and carefully analyzed. The recent research in urban areas focused mainly on MP emissions at wastewater treatment plants (WWTPs), as obvious entry points into receiving waters. However, important transport pathways under wet-weather conditions are yet not been investigated thoroughly. In addition, the lack of comprehensive and comparable sampling strategies complicated the attempts for a deeper understanding of occurrence and sources. The goal of this paper is to (i) introduce and describe sampling strategies for MP at different locations in a municipal catchment area under dry and wet-weather conditions, (ii) quantify MP emissions from the entire catchment and two other smaller ones within the bigger catchment, and (iii) compare the emissions under dry and wet-weather conditions. WWTP has a high removal rate of MP (>96%), with an estimated emission rate of 189 kg/a or 0.94 g/[population equivalents (PEQ · a)], and polyethylene (PE) as the most abundant MP. The specific dry-weather emissions at a subcatchment were ≈30 g/(PEQ · a) higher than in the influent of WWTP with 23 g/(PEQ · a). Specific wet-weather emissions from large sub-catchment with higher traffic and population densities were 1952 g/(ha · a) higher than the emissions from smaller catchment (796 g/[ha · a]) with less population and traffic. The results suggest that wet-weather transport pathways are likely responsible for 2–4 times more MP emissions into receiving waters compared to dry-weather ones due to tire abrasion entered from streets through gullies. However, more investigations of wet-weather MP need to be carried out considering additional catchment attributes and storm event characteristics. KW - Combined sewer system KW - Large volume samplers KW - Microplastic pollution KW - Separate sewer system KW - Stormwater retention tank PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-568271 DO - https://doi.org/10.1002/appl.202200056 SP - 1 EP - 12 PB - Wiley-VCH CY - Weinheim AN - OPUS4-56827 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Accorsi, M. A1 - Tiemann, M. A1 - Wehrhan, L. A1 - Finn, Lauren M. A1 - Cruz, R. A1 - Rautenberg, Max A1 - Emmerling, Franziska A1 - Heberle, J. A1 - Keller, B. G. A1 - Rademann, J. T1 - Pentafluorophosphato-Phenylalanines: Amphiphilic Phosphotyrosine Mimetics Displaying Fluorine-Specific Protein Interactions N2 - Phosphotyrosine residues are essential functional switches in health and disease. Thus, phosphotyrosine biomimetics are crucial for the development of chemical tools and drug molecules. We report here the discovery and investigation of pentafluorophosphato amino acids as novel phosphotyrosine biomimetics. A mild acidic pentafluorination protocol was developed and two PF5-amino acids were prepared and employed in peptide synthesis. Their structures, reactivities, and fluorine-specific interactions were studied by NMR and IR spectroscopy, X-ray diffraction, and in bioactivity assays. The mono-anionic PF5 motif displayed an amphiphilic character binding to hydrophobic surfaces, to water molecules, and to protein-binding sites, exploiting charge and H−F-bonding interactions. The novel motifs bind 25- to 30-fold stronger to the phosphotyrosine binding site of the protein tyrosine phosphatase PTP1B than the best current biomimetics, as rationalized by computational methods, including molecular dynamics simulations. KW - Chemical Biology KW - Drug Development KW - Pentafluorophosphates KW - Phosphotyrosine Biomimetics KW - Protein Tyrosine Phosphatases PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-549984 DO - https://doi.org/10.1002/anie.202203579 SN - 1433-7851 VL - 134 IS - 25 SP - 1 EP - 6 PB - Wiley-VCH GmbH AN - OPUS4-54998 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Acosta-Zepeda, C. A1 - Saavedra, S. A1 - Bonse, Jörn A1 - Haro-Poniatowski, E. T1 - Modelling of single UV nanosecond pulsed laser surface modifications of silicon N2 - Irradiation with a single spatially Gaussian-shaped nanosecond laser pulse in the melting regime can result in a characteristic annular change in the surface morphology of crystalline silicon. This has been verified experimentally in a variety of situations, where dimple-shaped surface topographies are produced. In a recent work we have investigated the induced changes in the surface topography upon exposure to wavelengths in the visible and near infrared spectral region. Irradiation in the UV requires a more detailed analysis due to the enhanced absorption of the material. In the present analysis, we determine under which conditions our previous model can be used and the corresponding results are presented. KW - Laser KW - Silicon KW - Surface modification PY - 2020 DO - https://doi.org/10.1088/1555-6611/ab9b2c SN - 1555-6611 SN - 1054-660X VL - 30 IS - 8 SP - 086003-1 EP - 086003-4 PB - IOP Publishing / Astro Ltd CY - Bristol, United Kingdom AN - OPUS4-51022 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Adamski, Paweł A1 - Zgrzebnicki, Michał A1 - Albrecht, Aleksander A1 - Jurkowski, Artur A1 - Wojciechowska, Agnieszka A1 - Ekiert, Ewa A1 - Sielicki, Krzysztof A1 - Mijowska, Ewa A1 - Smales, Glen J. A1 - Maximenko, Alexey A1 - Moszyński, Dariusz T1 - Ammonia synthesis over γ-Al2O3 supported Co-Mo catalysts N2 - Novel ammonia synthesis catalysts are sought due to energetic transformation and increasing environmental consciousness. Materials containing cobalt and molybdenum are showing state-of-art activities in ammonia synthesis. The application of γ-alumina support was proposed to enhance the properties of Co-Mo nanoparticles. The wet impregnation of the support was conducted under reduced pressure. The active catalysts were obtained by ammonolysis of precursors. The chemical and phase composition, as well as morphology, porosity, and surface composition of precursors and catalysts, were characterized. The Co-Mo nanoparticles phase composition as well as their size and dispersion were determined using X-ray absorption spectroscopy utilizing synchrotron radiation, electron microscopy, and X-ray scattering. The catalytic activity was tested in the ammonia synthesis process under atmospheric pressure. The activity and stability of the supported catalysts were compared with unsupported cobalt molybdenum nitride Co3Mo3N, revealing the superiority of the present approach. KW - Ammonia synthesis KW - Supported catalyst KW - Cobalt molybdenum nitrides KW - Scattering KW - X-ray scattering KW - Gamma-alumina KW - Stability PY - 2025 DO - https://doi.org/10.1016/j.mcat.2025.114907 SN - 2468-8231 VL - 575 SP - 1 EP - 9 PB - Elsevier B.V. AN - OPUS4-64827 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Adhami, Forogh A1 - Safavi, Maliheh A1 - Ehsani, Maryam A1 - Ardestani, Sussan K. A1 - Emmerling, Franziska A1 - Simyari, Farzaneh T1 - Synthesis, crystal structure, and cytotoxic activity of novel cyclic systems in [1,2,4]thiadiazolo[2,3-a]pyridine benzamide derivatives and their copper(ii) complexes N2 - Three N-(pyridine-2-ylcarbamothioyl)benzamide derivatives were synthesized by the reaction of potassium thiocyanate, benzoyl chloride, and 2-amino pyridine derivatives in one pot. The obtained derivatives were oxidized using copper(II) chloride. During the oxidation, two hydrogen atoms were removed, cyclization of the derivatives occurred, and finally, three new N-(2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide derivatives were produced. Coordination of these three new derivative ligands to the copper(II) ion resulted in the formation of three new complexes: dichlorobis(N-(2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide)copper(II), dichlorobis(N-(7-methyl-2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2ylidene)benzamide)copper(II), and dichlorobis(N-(5-methyl-2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide)copper(II). All the synthesized products were characterized by IR, 1H NMR, and 13C NMR spectroscopies. Crystal structures of the obtained N-(pyridine-2-ylcarbamothioyl)benzamide derivatives, N-(2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide derivatives, and complexes were determined using X-ray single-crystal diffraction; the positions of atoms, bond lengths, bond angles, and dihedral angles were also determined. In all complexes, the coordination of two large monodentate ligands and two chloride anions to the copper(II) ion resulted in the formation of a stable planar geometry around the central ion. Three N-(pyridine-2-ylcarbamothioyl)benzamide derivatives, three N-(2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide derivatives, and three complexes were evaluated for their cytotoxicity against five human cancer cell lines (breast cancer cell line MDA-MB-231, neuroblastoma cell line SK-N-MC, prostate adenocarcinoma cell line LNCap, nasopharyngeal epidermoid carcinoma cell line KB, and liver cancer cell line HEPG-2) using an in vitro analysis. The N-(pyridine-2-ylcarbamothioyl)benzamide derivatives showed no cytotoxic activity, whereas the N-(2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide derivatives and their complexes showed significant cytotoxicity, especially against MDA-MB-231 and LNCap cell lines. The complexes demonstrated smaller IC50 values than N-(2H-[1,2,4]thiadiazolo[2,3-a]pyridine-2-ylidene)benzamide derivatives. KW - Copper complexes PY - 2014 DO - https://doi.org/10.1039/c3dt52905c SN - 1477-9226 VL - 43 IS - 21 SP - 7945 EP - 7957 PB - Royal Society of Chemistry (RSC) AN - OPUS4-65449 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Afantitis, A. A1 - Melagraki, G. A1 - Isigonis, P. A1 - Tsoumanis, A. A1 - Varsou, D. D. A1 - Valsami-Jones, E. A1 - Papadiamantis, A. A1 - Ellis, L.-J. A. A1 - Sarimveis, H. A1 - Doganis, P. A1 - Karatzas, P. A1 - Tsiros, P. A1 - Liampa, I. A1 - Lobaskin, V. A1 - Greco, D. A1 - Serra, A. A1 - Kinaret, P. A. S. A1 - Saarimäki, L. A. A1 - Grafström, R. A1 - Kohonen, P. A1 - Nymark, P. A1 - Willighagen, E. A1 - Puzyn, T. A1 - Rybinska-Fryca, A. A1 - Lyubartsev, A. A1 - Jensen, K. A. A1 - Brandenburg, J. G. A1 - Lofts, S. A1 - Svendsen, C. A1 - Harrison, S. A1 - Maier, D. A1 - Tamm, K. A1 - Jänes, J. A1 - Sikk, L. A1 - Dusinska, M. A1 - Longhin, E. A1 - Rundén-Pran, E. A1 - Mariussen, E. A1 - El Yamani, N. A1 - Unger, Wolfgang A1 - Radnik, Jörg A1 - Tropsha, A. A1 - Cohen, Y. A1 - Lesczynski, J. A1 - Hendren, C. O. A1 - Wiesner, M. A1 - Winkler, D. A1 - Suzuki, N. A1 - Yoon, T. H. A1 - Choi, J.-S. A1 - Sanabria, N. A1 - Gulumian, M. A1 - Lynch, I. T1 - NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment N2 - Nanotechnology has enabled the discovery of a multitude of novel materials exhibiting unique physicochemical (PChem) properties compared to their bulk analogues. These properties have led to a rapidly increasing range of commercial applications; this, however, may come at a cost, if an association to long-term health and environmental risks is discovered or even just perceived. Many nanomaterials (NMs) have not yet had their potential adverse biological effects fully assessed, due to costs and time constraints associated with the experimental assessment, frequently involving animals. Here, the available NM libraries are analyzed for their suitability for integration with novel nanoinformatics approaches and for the development of NM specific Integrated Approaches to Testing and Assessment (IATA) for human and environmental risk assessment, all within the NanoSolveIT cloud-platform. These established and well-characterized NM libraries (e.g. NanoMILE, NanoSolutions, NANoREG, NanoFASE, caLIBRAte, NanoTEST and the Nanomaterial Registry (>2000 NMs)) contain physicochemical characterization data as well as data for several relevant biological endpoints, assessed in part using harmonized Organisation for Economic Co-operation and Development (OECD) methods and test guidelines. Integration of such extensive NM information sources with the latest nanoinformatics methods will allow NanoSolveIT to model the relationships between NM structure (morphology), properties and their adverse effects and to predict the effects of other NMs for which less data is available. The project specifically addresses the needs of regulatory agencies and industry to effectively and rapidly evaluate the exposure, NM hazard and risk from nanomaterials and nano-enabled products, enabling implementation of computational ‘safe-by-design’ approaches to facilitate NM commercialization. KW - Nanoinformatics KW - Hazard assessment KW - (Quantitative) Structure-Active Relationships KW - Safe-by-design KW - Predictive modelling PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-505952 DO - https://doi.org/10.1016/j.csbj.2020.02.023 VL - 18 SP - 583 EP - 602 PB - Elsevier B.V. AN - OPUS4-50595 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Agostini, G. A1 - Radnik, Jörg T1 - Spectroscopy in Catalysis N2 - Knowledge-based catalyst development is always an interaction between preparation, analysis and catalytic testing. Only if these three factors fit together can success be expected. For the analytic side of this triangle, spectroscopic methods play a crucial role. Whereas with diffraction, scattering and microscopy, decisive insights into the structure and morphology of the catalysts can be obtained, spectroscopy produces new knowledge about the chemical nature of the catalyst, e.g., its bonding and valence states. KW - Spectroscopy KW - Catalysis KW - Operando KW - In situ PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-506507 DO - https://doi.org/10.3390/catal10040408 VL - 10 IS - 4 SP - 408 PB - MDPI CY - Basel AN - OPUS4-50650 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ahmed, R. A1 - Vaishampayan, A. A1 - Cuellar-Camacho, J. L. A1 - Wight, D. J. A1 - Donskyi, Ievgen A1 - Unger, Wolfgang A1 - Grohmann, E. A1 - Haag, R. A1 - Wagner, O. T1 - Multivalent Bacteria Binding by Flexible Polycationic Microsheets Matching Their Surface Charge Density N2 - Aiming at the overall negative surface charge of bacteria, a new strategy of antibacterial agents based on large polymer-modified graphene oxide (GO) sheets is assessed. The presented flexible, polycationic Sheets match the size and charge density of the Escherichia coli surface charge density (2 × 1014 cm−2). These matching parameters create an unspecific but very strong bacteria adsorber by multivalent, electrostatic attraction. Their interaction with bacteria is visualized via atomic force and confocal microscopy and shows that they effectively bind and wrap around E. coli cells, and thereby immobilize them. The incubation of Gram-negative and -positive bacteria (E. coli and methicillin-resistant Staphylococcus aureus, MRSA) with these polycationic sheets leads to the inhibition of proliferation and a reduction of the colony forming bacteria over time. This new type of antibacterial agent acts in a different mode of Action than classical biocides and could potentially be employed in medicinal, technical, or agriculture applications. The presented microsheets and their unspecific binding of cell interfaces could further be employed as adsorber material for bacterial filtration or immobilization for imaging, analysis, or sensor technologies. KW - Surface charge KW - Bacteria KW - Graphene oxide KW - Escherichia coli KW - XPS PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-509651 DO - https://doi.org/10.1002/admi.201902066 VL - 7 IS - 15 SP - 1902066 PB - WILEY-VCH Verlag GmbH & Co. KGaA CY - Weinheim AN - OPUS4-50965 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Al-Waqfi, R. A. A1 - Khan, C. J. A1 - Irving, O. J. A1 - Matthews, Lauren A1 - Albrecht, T. T1 - Crowding Effects during DNA Translocation in Nanopipettes N2 - Quartz nanopipettes are an important emerging class of electric single-molecule sensors for DNA, proteins, their complexes, as well as other biomolecular targets. However, in comparison to other resistive pulse sensors, nanopipettes constitute a highly asymmetric environment and the transport of ions and biopolymers can become strongly directiondependent. For double-stranded DNA, this can include the characteristic translocation time and tertiary structure, but as we show here, nanoconfinement can also unlock capabilities for biophysical and bioanalytical studies at the single-molecule level. To this end, we show how the accumulation of DNA inside the nanochannel leads to crowding effects, and in some cases reversible blocking of DNA entry, and provide a detailed analysis based on a range of different DNA samples and experimental conditions. Moreover, using biotin-functionalized DNA and streptavidinmodified gold nanoparticles as target, we demonstrate in a proof-of-concept study how the crowding effect, and the resulting increased residence time in nanochannel, can be exploited by first injecting the DNA into the nanochannel, followed by incubation with the nanoparticle target and analysis of the complex by reverse translocation. We thereby integrate elements of sample processing and detection into the nanopipette, as an important conceptual advance, and make a case for the wider applicability of this device concept. KW - DNA translocation KW - Transport KW - Resistive-pulse sensing KW - Nanopores KW - Nanopipettes KW - Crowding KW - Confinement PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-630448 DO - https://doi.org/10.1021/acsnano.5c01529 SN - 1936-086X VL - 19 IS - 17 SP - 1 EP - 9 PB - ACS Publications AN - OPUS4-63044 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Albornoz, Ricardo Valencia A1 - Antypov, Dmytro A1 - Blanke, Gerd A1 - Borges, Itamar A1 - Marulanda Bran, Andres A1 - Cheung, Joshua A1 - Collins, Christopher M. A1 - David, Nicholas A1 - Day, Graeme M. A1 - Deringer, Volker L. A1 - Draxl, Claudia A1 - Eardley-Brunt, Annabel A1 - Evans, Matthew L. A1 - Fairlamb, Ian A1 - Fieseler, Kate A1 - Franklin, Barnabas A. A1 - George, Janine A1 - Grundy, Joanna A1 - Johal, Jay A1 - Kalikadien, Adarsh V. A1 - Kapil, Venkat A1 - Kotopanov, Lyubomir A1 - Kumar, Vishank A1 - Kuttner, Christian A1 - Lederbauer, Magdalena A1 - Ojeda-Porras, Andrea Carolina A1 - Pang, Jiayun A1 - Parkes, Michael A1 - Pemberton, Miles A1 - Ruscic, Branko A1 - Ryder, Matthew R. A1 - Sakaushi, Ken A1 - Saleh, Gabriele A1 - Savoie, Brett M. A1 - Schwaller, Philippe A1 - Skjelstad, Bastian Bjerkem A1 - Sun, Wenhao A1 - Taniguchi, Takuya A1 - Taylor, Christopher R. A1 - Torrisi, Steven A1 - Vishnoi, Shubham A1 - Walsh, Aron A1 - Wu, Ruiqi T1 - Discovering trends in big data: General discussion N2 - This article is a discussion of the paper "Specialising and analysing instruction-tuned and byte-level language models for organic reaction prediction" by Jiayun Pang and Ivan Vulić (Faraday discussions, 2025, 256, 413-433). KW - Automation KW - Big data KW - Machine learning KW - Materials design KW - Chemically complex materials PY - 2025 DO - https://doi.org/10.1039/D4FD90063D SN - 1359-6640 SN - 1364-5498 VL - 256 IS - Themed collection: Data-driven discovery in the chemical sciences SP - 520 EP - 550 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-62652 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Aliyah, K. A1 - Prehal, C. A1 - Diercks, J. S. A1 - Diklić, N. A1 - Xu, L. A1 - Ünsal, S. A1 - Appel, C. A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob A1 - Guizar-Sicairos, M. A1 - Herranz, J. A1 - Gubler, L. A1 - Büchi, F. N. A1 - Eller, J. T1 - Quantification of PEFC Catalyst Layer Saturation via In Silico, Ex Situ, and In Situ Small-Angle X-ray Scattering N2 - The complex nature of liquid water saturation of polymer electrolyte fuel cell (PEFC) catalyst layers (CLs) greatly affects the device performance. To investigate this problem, we present a method to quantify the presence of liquid water in a PEFC CL using small-angle X-ray scattering (SAXS). This method leverages the differences in electron densities between the solid catalyst matrix and the liquid water filled pores of the CL under both dry and wet conditions. This approach is validated using ex situ wetting experiments, which aid the study of the transient saturation of a CL in a flow cell configuration in situ. The azimuthally integrated scattering data are fitted using 3D morphology models of the CL under dry conditions. Different wetting scenarios are realized in silico, and the corresponding SAXS data are numerically simulated by a direct 3D Fourier transformation. The simulated SAXS profiles of the different wetting scenarios are used to interpret the measured SAXS data which allows the derivation of the most probable wetting mechanism within a flow cell electrode. KW - Polymer electrolyte fuel cell KW - Water management KW - Catalyst layer KW - Representative morphology modeling KW - Small-angle X-ray scattering KW - MOUSE KW - SAXS PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-575973 DO - https://doi.org/10.1021/acsami.3c00420 SN - 1944-8244 VL - 15 IS - 22 SP - 26538 EP - 26553 PB - ACS Publications AN - OPUS4-57597 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Alić, Jasna A1 - Schlegel, Moritz-Caspar A1 - Emmerling, Franziska A1 - Stolar, Tomislav T1 - Meeting the UN Sustainable Development Goals with Mechanochemistry N2 - Chemistry traditionally relies on reactions in solution, but this method is increasingly problematic due to the scale of chemical processes and their economic and environmental impact. Handling residual chemical waste, including solvents, incurs significant costs and environmental pressure. Conversely, novel chemical approaches are needed to address pressing societal issues such as climate change, energy scarcity, food insecurity, and waste pollution. Mechanochemistry, a sustainable chemistry discipline that uses mechanical action to induce chemical reactivity without bulk solvents, is a hot topic in academic research on sustainable and green chemistry. Given its fundamentally different working principles from solution chemistry, mechanochemistry offers more efficient chemical processes and the opportunity to design new chemical reactions. Mechanochemistry has a profound impact on many urgent issues facing our society and it is now necessary to use mechanochemistry to address them. This Minireview aims to provide a guide for using mechanochemistry to meet the United Nations (UN) Sustainable Development Goals (SDGs), thereby contributing to a prosperous society. Detailed analysis shows that mechanochemistry connects with most UN SDGs and offers more cost‐efficiency than other approaches together with a superior environmental performance. KW - Mechanochemistry KW - SDGs PY - 2024 DO - https://doi.org/10.1002/anie.202414745 SP - 1 EP - 3 PB - Wiley AN - OPUS4-61108 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Almalla, A. A1 - Hertwig, Andreas A1 - Fischer, Daniel A1 - Özcan Sandikcioglu, Özlem A1 - Witt, Julia T1 - Development of layer-by-layer assembled thin coatings on aluminium alloy AA2024-T3 for high resolution studies of local corrosion processes N2 - The aim of this study is to develop nanometer-thin epoxy-based films on aluminium alloy AA2024-T3 as a model coating system for high resolution corrosion studies. Spin coating was used for the layer-by-layer (LbL) deposition of poly-(ethylenimine) (PEI) and poly([o-cresyl glycidyl ether]-co-formaldehyde) (CNER) bilayers. The film chemistry and the cross-linking process were characterized by means of Fourier-transform infrared spectroscopy (FTIR). Ellipsometric data confirmed the linear increase of film thickness. The potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) results indicate the improvement of the film barrier properties with increasing film thickness. Mapping of the topography and the volta potential was performed by means of scanning Kelvin probe force microscopy (SKPFM). The results indicate the presence of a homogeneous film structure, while the intermetallic phases can still be identified below the coating. The SKPFM Analysis confirmed that the model films are suitable for investigation of corrosion processes at the coating/metal interface. KW - Spectroscopy KW - Coatings KW - Electrochemistry KW - Microscopy KW - Resins PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-514627 DO - https://doi.org/10.1002/app.49826 SN - 0021-8995 VL - 137 IS - 48 SP - e49826-1 EP - e49826-9 PB - Wiley CY - New York, NY AN - OPUS4-51462 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Almalla, A. A1 - Özcan Sandikcioglu, Özlem A1 - Witt, Julia T1 - In Situ Atomic Force Microscopy Analysis of the Corrosion Processes at the Buried Interface of an Epoxy-like Model Organic Film and AA2024-T3 Aluminum Alloy N2 - The application of characterization methods with high spatial resolution to the analysis of buried coating/metal interfaces requires the design and use of model systems. Herein, an epoxy-like thin film is used as a model coating resembling the epoxy-based coatings and adhesives widely used in technical applications. Spin coating is used for the deposition of a 30 nm-thin bilayer (BL) composed of poly-(ethylenimine) (PEI) and poly[(o-cresyl glycidyl ether)-co-formaldehyde] (CNER). Fourier-transform infrared spectroscopy (FTIR) results confirm that the exposure of coated AA2024-T3 (AA) samples to the corrosive electrolyte solution does not cause the degradation of the polymer layer. In situ atomic force microscopy (AFM) studies are performed to monitor local corrosion processes at the buried interface of the epoxy-like film and the AA2024-T3 aluminum alloy surface in an aqueous electrolyte solution. Hydrogen evolution due to the reduction of water as the cathodic corrosion reaction leads to local blister formation. Based on the results of the complementary energy-dispersive X-ray spectroscopy (EDX) analysis performed at the same region of interest, most of the hydrogen evolved originates at the vicinity of Mg-containing intermetallic particles. KW - Scanning Kelvin probe force microscopy KW - Aluminum alloys KW - Buried interfaces KW - In situ atomic force microscopy KW - Local corrosion PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-546932 DO - https://doi.org/10.1002/adem.202101342 SN - 1438-1656 SP - 1 EP - 9 PB - Wiley VHC-Verlag AN - OPUS4-54693 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Altmann, Korinna A1 - Braun, U. A1 - Herper, D. A1 - Knefel, M. A1 - Bednarz, M. A1 - Bannick, C.-G. T1 - Smart filters for the analysis of microplastic in beverages filled in plastic bottles N2 - The occurrence of microplastic (MP) in food products, such as beverages in plastic bottles, is of high public concern. Existing analytical methods focus on the determination of particle numbers, requiring elaborate sampling tools, laboratory infrastructure and generally time-consuming imaging detection methods. A comprehensive routine analysis of MP in food products is still not possible. In the present work, we present the development of a smart filter crucible as sampling and detection tool. After filtration and drying of the filtered-off solids, a direct determination of the MP mass content from the crucible sample can be done by thermal extraction desorption gas chromatography mass spectroscopy (TED-GC/MS). The new filter crucible allows a filtration of MP down to particle sizes of 5 µm. We determined MP contents below 0.01 µg/L up to 2 µg/L, depending on beverages bottle type. This may be directly related to the bottle type, especially the quality of the plastic material of the screw cap. Dependent on the plastic material, particle formation increases due to opening and closing operations during the use phase. However, we have also found that some individual determinations of samples were subjected to high errors due to random events. A conclusive quantitative evaluation of the products is therefore not possible at present. KW - Microplastic KW - TED-GC/MS KW - Plastic bottles KW - Bbeverages KW - Filter crucible PY - 2021 DO - https://doi.org/10.1080/19440049.2021.1889042 SN - 1944-0057 VL - 38 IS - 4 SP - 691 EP - 700 PB - Taylor & Francis AN - OPUS4-52323 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Altmann, Korinna A1 - Braun, Ulrike A1 - Bannick, C.-G. A1 - Bednarz, M. A1 - Herper, D. A1 - Knefel, M. T1 - TED-GC/MS: Schnelle Bestimmung von Mikroplastik-Massegehalten in verschiedenen Proben N2 - Zur Ermittlung von Mikroplastik-Gehalten in verschiedenen Umweltmatrices ist ein schnelles Detektionsverfahren für die Routineanalytik notwendig. Ein solches Verfahren wird hier in Form der ThermoExtraktion/Desorption-GasChromatographie/ MassenSpektroskopie (TED-GC/MS) vorgestellt. Neben grundlegenden verfahrensspezifischen Erläuterungen zur Identifizierung und Quantifizierung von Mikroplastik werden auch exemplarische Beispiele aus unterschiedlichen Umweltkompartimenten und Produkten dargestellt. Neu vorgestellt wird ein neues Verfahren zur Analytik von Flaschenwasser. Dazu wurde ein Messfiltertiegel entwickelt, der besonders für Proben mit geringen Gehalten an abfiltrierbaren Stoffen geeignet ist KW - Mikroplasik KW - Mikroplastik-Analyse KW - TED-GC/MS KW - Thermoanalytische Verfahren KW - Mikroplastik-Massengehalte PY - 2020 VL - 2020 IS - 02 SP - 55 EP - 57 PB - Gesellschaft Deutscher Chemiker (GDCh) CY - Frankfurt am Main AN - OPUS4-50835 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Altmann, Korinna A1 - Goedecke, Caroline A1 - Bannick, C.-G. A1 - Abusafia, A. A1 - Scheid, C. A1 - Steinmetz, H. A1 - Paul, Andrea A1 - Beleites, C. A1 - Braun, U. T1 - Identification of microplastic pathways within a typical European urban wastewater system N2 - In recent years, thermoextraction/desorption-gas chromatography/mass spectrometry (TED-GC/MS) has been developed as a rapid detection method for the determination of microplastics (MP) mass contents in numerous environmentally relevant matrices and, in particular, for the measurement of polymers in water samples without time-consuming sample preparation. The TED-GC/MS method was applied to investigate a typical European municipal wastewater system for possible MP masses. Such investigations are important in view of the recent revision of the Urban Wastewater Treatment Directive. Four different representative sampling sites were selected: greywater (domestic wastewater without toilet), combined sewer, and influent and effluent of a wastewater treatment plant (WWTP). All samples were collected by fractional filtration. Filtration was carried out over mesh sizes of 500, 100, 50, and in some cases, 5 µm. Polyethylene (PE), polypropylene (PP), and polystyrene (PS) were detected in all samples, with the PE fraction dominating in all cases. Styrene-butadiene rubber which serves as an indication of tire abrasion, was only found in the influent of the WWTP. The highest MP mass contents were found in the combined sewer, so MP can become a source of pollution during heavy rain events when the capacity limits of the effluent are reached, and the polluted effluent is released uncontrolled into the environment. Based on the studies, MP retention from the WWTP could be estimated to be approximately 96%. Few trends in polymer type or mass contents were detected within the different fractions of the samples or when comparing samples to each other. KW - Microplastics KW - Microplastic analysis KW - TED-GC/MS KW - Microplastic pathways KW - Mass contents PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-568289 DO - https://doi.org/doi.org/10.1002/appl.202200078 SP - 1 EP - 10 PB - Wiley-VCH CY - Weinheim AN - OPUS4-56828 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Altmann, Korinna A1 - Heymann, S. A1 - Braun, U. A1 - Bannick, C.-G. A1 - Heller, C. A1 - Fuchs, M. A1 - Scheid, C. A1 - Abusafia, A. A1 - Steinmetz, H. A1 - Ricking, M. A1 - Kerndorff, A. T1 - Untersuchungsverfahren von Mikroplastikgehalten im Wasser für Praxis und Wissenschaft N2 - Zielsetzung des vom Bundesministerium für Bildung und Forschung geförderten Projektes RUSEKU war es, repräsentative Untersuchungsstrategien für die Detektion von Mikroplastik mittels TED GC/MS in wässerigen Medien zu ermitteln. Dabei wurden verschiedene Probenahmekonzepte und – verfahren für unterschiedliche Fallgestaltungen und Fragestellungen untersucht, sowie neue Filtersysteme entwickelt. Bei der Detektion der Partikel lag der Fokus auf der Anwendung und Weiterentwicklung der ThermoExtraktion/Desorption-Gaschromatographie-Massenspektrometrie (TED-GC/MS) zur Bestimmung von Mikroplastikgehalten. Anwendung fanden die Methoden bei der Beprobung von Flaschenwasser, Waschmaschinenabläufen, dem urbanen Abwassersystem der Stadt Kaiserslautern, sowie in Oberflächengewässer. KW - Mikroplastik KW - TED-GC/MS KW - Mikroplastik-Analytik KW - Probennahme PY - 2021 VL - 14. Jahrgang IS - 3 SP - 147 EP - 152 PB - Deutschen Vereinigung für Wasserwirtschaft, Abwasser und Abfall CY - Hennef AN - OPUS4-52260 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Altmann, Korinna A1 - Portela, Raquel A1 - Barbero, Francesco A1 - Breuninger, Esther A1 - Camassa, Laura Maria Azzurra A1 - Velickovic, Tanja Cirkovic A1 - Charitidis, Costas A1 - Costa, Anna A1 - Fadda, Marta A1 - Fengler, Petra A1 - Fenoglio, Ivana A1 - Giovannozzi, Andrea M. A1 - Haugen, Øyvind Pernell A1 - Kainourgios, Panagiotis A1 - von der Kammer, Frank A1 - Kirchner, Markus J. A1 - Lomax-Vogt, Madeleine A1 - Lujic, Tamara A1 - Milczewski, Frank A1 - Moussawi, Mhamad Aly A1 - Ortelli, Simona A1 - Parac-Vogt, Tatjana N. A1 - Potthoff, Annegret A1 - Jimenez Reinosa, Julian J. A1 - Röschter, Sophie A1 - Sacco, Alessio A1 - Wimmer, Lukas A1 - Zanoni, Ilaria A1 - Dailey, Lea Ann T1 - Characterizing nanoplastic suspensions of increasing complexity: inter-laboratory comparison of size measurements using dynamic light scattering N2 - Understanding the potential human health risks associated with micro- and nanoplastic exposure is currently a priority research area. Nanoplastic toxicity studies are complicated by the lack of available, well-characterized test and reference materials. Further, many nanoplastic test materials are inherently more polydisperse and heterogenous in shape compared to polystyrene beads, making accurate and representative size distribution measurements particularly challenging. The aim of this study was to conduct an inter-laboratory comparison of dynamic light scattering measurements, the most commonly used particle sizing method for nanomaterials. Using a published standard operating procedure, size measurements in water and a standardized cell culture medium (CCM) were generated for spherical, carboxy-functionalized polystyrene nanoparticles (PS-COOH; 50 nm; benchmark material), and for increasingly complex in-house produced spherical poly(ethylene terephthalate) (nanoPET) and irregular shaped polypropylene (nanoPP) test materials. The weighted mean of hydrodynamic diameters of PS-COOH dispersed in water (55 ± 5 nm) showed moderate variation between labs (coefficient of variation, CV = 8.2%) and were similar to literature reports. Measurements of nanoPET (82 ± 6 nm) and nanoPP (182 ± 12 nm) in water exhibited similar CV values (nanoPET: 7.3% and nanoPP; 6.8%). Dispersion of PS-COOH and nanoPET in CCM increased the CV to 15.1 and 14.2%, respectively, which is lower than literature reports (CV = 30%). We conclude with a series of practical recommendations for robust size measurements of nanoplastics in both water and complex media highlighting that strict adherence to a standard operating procedure is required to prevent particle agglomeration in CCM KW - Nanoplastics KW - Reference materials KW - Polypropylene PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-644571 DO - https://doi.org/10.1039/d5en00645g SN - 2051-8153 SP - 1 EP - 15 PB - Royal Society of Chemistry (RSC) AN - OPUS4-64457 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Altmann, Korinna A1 - Wimmer, Lukas A1 - Alcolea-Rodriguez, Victor A1 - Waniek, Tassilo A1 - Wachtendorf, Volker A1 - Matzdorf, Kay A1 - Ciornii, Dmitri A1 - Fengler, Petra A1 - Milczewski, Frank A1 - Otazo-Aseguinolaza, Itziar A1 - Ferrer, Manuel A1 - Bañares, Miguel A. A1 - Portela, Raquel A1 - Dailey, Lea Ann T1 - Quality-by-design and current good practices for the production of test and reference materials for micro- and nano-plastic research N2 - Understanding the environmental and human health impacts of micro- and nanoplastic pollutants is currently a high priority, stimulating intensive methodological research work in the areas of sampling, sample preparation and detection as well as intensive monitoring and testing. It is challenging to identify and quantify microplastics in complex organic matrices and concepts for nanoplastic detection are still in their infancy. All analytical techniques employed in studying micro- and nanoplastics require suitable reference materials for validation measurements, with requirements as diverse as the analytical tools used, ranging from different polymer types, size distributions and shapes of the material to the concentrations employed in different experimental set ups (ng to g amounts). The aim of this manuscript is to outline current good practices for small-scale laboratory production and characterization of suitable test and reference materials. The focus is placed on top-downfragmentation methods as well as bottom-up precipitation methods. Examples using polyethylene, polypropylene, polystyrene and polyethylene terephthalate with size distribution classes of mainly 10–1000, 1–10 and <1 μm particles will be provided. Experiences and suggestions on how to produce well-characterized micro- and nano-plastics for internal research needs will ensure that studies using the materials have robust and informative outcomes. KW - Mmicroplastics KW - Nanoplastics KW - Reference materials KW - Standard validation method PY - 2025 DO - https://doi.org/10.1016/j.jhazmat.2025.139595 SN - 0304-3894 VL - 497 SP - 1 EP - 20 PB - Elsevier B.V. AN - OPUS4-63958 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Amariamir, Sasan A1 - George, Janine A1 - Benner, Philipp T1 - SynCoTrain: a dual classifier PU-learning framework for synthesizability prediction N2 - Material discovery is a cornerstone of modern science, driving advancements in diverse disciplines from biomedical technology to climate solutions. Predicting synthesizability, a critical factor in realizing novel materials, remains a complex challenge due to the limitations of traditional heuristics and thermodynamic proxies. While stability metrics such as formation energy offer partial insights, they fail to account for kinetic factors and technological constraints that influence synthesis outcomes. These challenges are further compounded by the scarcity of negative data, as failed synthesis attempts are often unpublished or context-specific. We present SynCoTrain, a semi-supervised machine learning model designed to predict the synthesizability of materials. SynCoTrain employs a co-training framework leveraging two complementary graph convolutional neural networks: SchNet and ALIGNN. By iteratively exchanging predictions between classifiers, SynCoTrain mitigates model bias and enhances generalizability. Our approach uses Positive and Unlabeled (PU) learning to address the absence of explicit negative data, iteratively refining predictions through collaborative learning. The model demonstrates robust performance, achieving high recall on internal and leave-out test sets. By focusing on oxide crystals, a well-characterized material family with extensive experimental data, we establish SynCoTrain as a reliable tool for predicting synthesizability while balancing dataset variability and computational efficiency. This work highlights the potential of co-training to advance high-throughput materials discovery and generative research, offering a scalable solution to the challenge of synthesizability prediction. KW - Synthesizability KW - Accelerated Materials Design KW - Materials Acceleration Platforms KW - Materials Design KW - Materials Discovery KW - Co-training PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-637907 DO - https://doi.org/10.1039/D4DD00394B SN - 2635-098X VL - 4 IS - 6 SP - 1437 EP - 1448 PB - Royal Society of Chemistry (RSC) AN - OPUS4-63790 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Amiri, Hesam A1 - Nikookhesal, Aidin A1 - Murugan, Divagar A1 - Scholz, Stefan A1 - Frentzen, Michael A1 - Cao, Yuan A1 - Nickl, Philip A1 - Radnik, Jörg A1 - Stockmann, Jörg M. A1 - Vu, Xuan-Thang A1 - Narayanan, Madaboosi S. A1 - Knoch, Joachim A1 - Ingebrandt, Sven A1 - Adeli, Mohsen A1 - Pachauri, Vivek T1 - High precision correlative analysis of dielectric behavior evolution and anisotropy in graphene oxide thin film as a function of thermal annealing parameters N2 - Graphene oxide (GO) and reduced graphene oxide (rGO) attract keen interest from different science and technology sectors owing to their tunable material characteristics dependent on C/O ratio. Thermal annealing in different gaseous environments serves as an effective approach to manipulate the C/O ratio in graphitic lattice, making it suitable for various electronic, optical and composites applications. Despite regular use of thermal annealing, systematic studies on dielectric properties evolution in GO against different annealing parameters remain elusive. This work reports on a reliable approach that adopts a joint Raman Spectroscopy, Mueller Matrix Spectroscopic Ellipsometry (MMSE) and high-precision electrical impedance spectroscopy (HP-EIS) framework for studying the evolution of dielectric behavior and anisotropies in GO. The experimental platform involved lithography-defined GO patterns connected to metal microelectrodes and glass passivation for protection from gaseous environments during annealing and measurements using Raman, MMSE and HP-EIS. The presented study delineates the effects of annealing parameters such as temperature, heating rate, and gaseous environment on GO permittivity. Novel findings include the discovery of a direct relationship between heating rate and dielectric properties, as well as determination of vertical limitation of MMSE for permittivity distribution characterization in GO, for the first time, to be around 8 nm. KW - Thermal annealing KW - Reduced graphene oxide KW - Thin films KW - 2D materials KW - Spectroscopic ellipsometry PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-652428 DO - https://doi.org/10.1016/j.nwnano.2025.100130 SN - 2666-9781 VL - 11 SP - 1 EP - 10 PB - Elsevier Ltd. AN - OPUS4-65242 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - An, Biwen Annie A1 - Kleinbub, Sherin A1 - Özcan Sandikcioglu, Özlem A1 - Koerdt, Andrea T1 - Iron to Gas: Versatile Multiport Flow-Column Revealed Extremely High Corrosion Potential by Methanogen-Induced Microbiologically Influenced Corrosion (Mi-MIC) N2 - Currently, sulfate-reducing bacteria (SRB) is regarded as the main culprit of microbiologically influenced corrosion (MIC), mainly due to the low reported corrosion rates of other microorganisms. For example, the highest reported corrosion rate for methanogens is 0.065 mm/yr. However, by investigating methanogen-induced microbiologically influenced corrosion (Mi-MIC) using an in-house developed versatile multiport flow test column, extremely high corrosion rates were observed. We analyzed a large set of carbon steel beads, which were sectionally embedded into the test columns as substrates for iron-utilizing methanogen Methanobacterium IM1. After 14 days of operation using glass beads as fillers for section separation, the highest average corrosion rate of Methanobacterium IM1 was 0.2 mm/yr, which doubled that of Desulfovibrio ferrophilus IS5 and Desulfovibrio alaskensis 16109 investigated at the same conditions. At the most corroded region, nearly 80% of the beads lost 1% of their initial weight (fast-corrosion), resulting in an average corrosion rate of 0.2 mm/yr for Methanobacterium IM1-treated columns. When sand was used as filler material to mimic sediment conditions, average corrosion rates for Methanobacterium IM1 increased to 0.3 mm/yr (maximum 0.52 mm/yr) with over 83% of the beads having corrosion rates above 0.3 mm/yr. Scanning electron images of metal coupons extracted from the column showed methanogenic cells were clustered close to the metal surface. Methanobacterium IM1 is a hydrogenotrophic methanogen with higher affinity to metal than H2. Unlike SRB, Methanobacterium IM1 is not restricted to the availability of sulfate concentration in the environment. Thus, the use of the multiport flow column provided a new insight on the corrosion potential of methanogens, particularly in dynamic conditions, that offers new opportunities for monitoring and development of mitigation strategies. Overall, this study shows under certain conditions methanogenic archaea can cause higher corrosion than SRB, specific quantifications, i.e., maximum, average, and minimum corrosion rates can be determined, and that spatial statistical evaluations of MIC can be carried out. KW - Microbiologically influenced corrosion KW - Methanogen KW - Methane KW - Biocorrosion KW - Flow system KW - Modeling KW - Multiport PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-506084 DO - https://doi.org/10.3389/fmicb.2020.00527 VL - 11 SP - Article 527 PB - Frontiers in microbiology AN - OPUS4-50608 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Anker, Andy S. A1 - Aspuru-Guzik, Alán A1 - Bechtel, Tim A1 - Bigi, Filippo A1 - Briling, Ksenia R. A1 - Das, Basita A1 - David, Nicholas A1 - Day, Graeme M. A1 - Deringer, Volker L. A1 - Dyer, Matthew A1 - Eardley-Brunt, Annabel A1 - Evans, Matthew L. A1 - Evans, Rob A1 - Franklin, Barnabas A. A1 - Ganose, Alex M. A1 - George, Janine A1 - Goulding, Mark A1 - Hickey, Niamh A1 - James, Gillian A1 - Kalikadien, Adarsh V. A1 - Kapil, Venkat A1 - Kulik, Heather J. A1 - Kumar, Vishank A1 - Kuttner, Christian A1 - Lam, Erwin A1 - Lederbauer, Magdalena A1 - Lou, Yuchen A1 - Martin, Jennie A1 - Marulanda Bran, Andres A1 - Mathea, Miriam A1 - Pickard, Chris J. A1 - Ruscic, Branko A1 - Ryder, Matthew R. A1 - Sabanza Gil, Victor A1 - Schwaller, Philippe A1 - Segler, Marwin H. S. A1 - Sun, Wenhao A1 - Tanovic, Sara A1 - Treyde, Wojtek A1 - Walsh, Aron A1 - Wu, Ruiqi T1 - Discovering synthesis targets: General discussion N2 - This article is a discussion of the paper "Analysis of uncertainty of neural fingerprint-based models" by Christian W. Feldmann, Jochen Sieg and Miriam Mathea (Faraday discussions, 2025, DOI: 10.1039/D4FD00095A). KW - Automation KW - Materials acceleration platforms KW - Machine learning KW - Materials design KW - Materials discovery KW - Density functional theory KW - Ab initio PY - 2025 DO - https://doi.org/10.1039/D4FD90064B SN - 1359-6640 SN - 1364-5498 VL - 256 IS - Themed collection: Data-driven discovery in the chemical sciences SP - 639 EP - 663 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-62317 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Anker, Andy S. A1 - Aspuru-Guzik, Alán A1 - Ben Mahmoud, Chiheb A1 - Bennett, Sophie A1 - Briling, Ksenia R. A1 - Changiarath, Arya A1 - Chong, Sanggyu A1 - Collins, Christopher M. A1 - Cooper, Andrew I. A1 - Crusius, Daniel A1 - Darmawan, Kevion K. A1 - Das, Basita A1 - David, Nicholas A1 - Day, Graeme M. A1 - Deringer, Volker L. A1 - Duarte, Fernanda A1 - Eardley-Brunt, Annabel A1 - Evans, Matthew L. A1 - Evans, Rob A1 - Fairlamb, Ian A1 - Franklin, Barnabas A. A1 - Frey, Jeremy A1 - Ganose, Alex M. A1 - Goulding, Mark A1 - Hafizi, Roohollah A1 - Hakkennes, Matthijs A1 - Hickey, Niamh A1 - James, Gillian A1 - Jelfs, Kim E. A1 - Kalikadien, Adarsh V. A1 - Kapil, Venkat A1 - Koczor-Benda, Zsuzsanna A1 - Krammer, Ferdinand A1 - Kulik, Heather J. A1 - Kumar, Vishank A1 - Kuttner, Christian A1 - Lam, Erwin A1 - Lou, Yuchen A1 - Mante, Eltjo A1 - Martin, Jennie A1 - Mroz, Austin M. A1 - Nematiaram, Tahereh A1 - Pare, Charles W. P. A1 - Patra, Sarbani A1 - Proudfoot, James A1 - Ruscic, Branko A1 - Ryder, Matthew R. A1 - Sakaushi, Ken A1 - Saßmannshausen, Jörg A1 - Savoie, Brett M. A1 - Schneider, Nadine A1 - Schwaller, Philippe A1 - Skjelstad, Bastian Bjerkem A1 - Sun, Wenhao A1 - Szczypiński, Filip T. A1 - Torrisi, Steven A1 - Ueltzen, Katharina A1 - Vishnoi, Shubham A1 - Walsh, Aron A1 - Wang, Xinwei A1 - Wilson, Chloe A1 - Wu, Ruiqi A1 - Zeitler, Jakob T1 - Discovering structure–property correlations: General discussion N2 - This article is a discussion of the paper "Web-BO: Towards increased accessibility of Bayesian optimisation (BO) for chemistry" by Austin M. Mroz, Piotr N. Toka, Ehecatl Antonio del Río Chanona and Kim E. Jelfs (Faraday discussions, 2025, 256, 221-234). KW - Materials design KW - Machine learning KW - Automation KW - Materials discovery PY - 2025 DO - https://doi.org/10.1039/d4fd90062f SN - 1359-6640 SN - 1364-5498 VL - 256 IS - Themed collection: Data-driven discovery in the chemical sciences SP - 373 EP - 412 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-62208 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ankli, P. P. A1 - Abdelwahab, A. A. A1 - Logachov, A. A1 - Bugiel, R. A1 - Drobne, D. A1 - Novak, S. A1 - Kranjc, E. A1 - Saje, S. A1 - Pellegrino, F. A1 - Alladio, E. A1 - Sordello, F. A1 - Corrao, E. A1 - Hodoroaba, Vasile-Dan A1 - Radnik, Jörg A1 - Mrkwitschka, Paul A1 - Madbouly, Loay Akmaal A1 - Akdemir, Yücel A1 - Gulumian, M. A1 - Wepener, V. A1 - Andraos, C. A1 - Boodhia, K. A1 - Jones, E. A1 - Doolin, A. A1 - Leuchtenberg, K. A1 - Valsami Jones, E. A1 - Rocca, C. A1 - Ibrahim, B. A1 - Singh, D. A1 - Chakraborty, S. A1 - Jurkschat, K. A1 - Johnston, C. A1 - Van Der Zande, M. A1 - Fernandez, D. A1 - Queipo, P. A1 - Clifford, C. A1 - Hardy, B. T1 - Knowledge Infrastructure supporting image-based characterisation of 2D graphene materials N2 - As part of the European Horizon ACCORDs project, advanced methods are being developed for the image-based characterisation of 2D nanomaterials. Given the complexity of this task, robust nd wellorganised data management is critical to ensuring high-quality outcomes. To support this, we have established a knowledge infrastructure that serves as the central repository for protocols, images and experimental data which are stored in a standardised, harmonised manner and in accordance with the FAIR principles – Findable, Accessible, Interoperable and Reusable and open science. This machine-readable framework enables the systematic and computationally automated correlation of image features with experimental descriptors, facilitating accurate material characterisation and transparent reporting which is all integrated in the ACCORDs KI. KW - Graphene-related 2D materials (GR2M) KW - 2D materials KW - Knowledge infrastructure KW - Characterisation PY - 2025 DO - https://doi.org/10.1016/j.toxlet.2025.07.660 SN - 0378-4274 VL - 411 SP - S281 EP - S282 PB - Elsevier B.V. AN - OPUS4-65061 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ankli, P.P. A1 - Ali, A. A1 - Hodzic, S. A1 - Logachov, A. A1 - Maciejczuk, K. A1 - Milochiv, A. A1 - Hardy, S. A1 - Hardy, B. A1 - Novak, S. A1 - Kranjc, E. A1 - Kononenko, V. A1 - Saje, S. A1 - Hodoroaba, Vasile-Dan A1 - Radnik, Jörg A1 - Akmal, Loay A1 - Mrkwitschka, Paul A1 - Pellegrino, F. A1 - Rossi, A. A1 - Alladio, E. A1 - Sordello, F. A1 - Gulumian, M. A1 - Valsami-Jones, E. A1 - Andraos, C. A1 - Wepener, V. A1 - Jurkschat, K. A1 - Jones, E. A1 - Singh, D. A1 - Ibrahim, B. A1 - van der Zande, M. A1 - Fernandez-Poulussen, D. A1 - Queipo, P. A1 - Drobne, D. T1 - Data management for image-based characterisation of 2D nano-materials N2 - The ACCORDs project, funded through Horizon Europe, is pioneering a novel approach to investigate Graphene Family Materials (GFMs) through image analysis. Our aim is to unveil how these materials might influence health and the environment. To achieve this, we are developing a platform designed for the easy retrieval, access, sharing, and utilisation of GFM data and the coordination between biological and physico-chemical data formats. Integral to this platform is an OMERO-based library for image storage, alongside data collection forms and image analysis tools. Efforts are underway to streamline the process for researchers to upload and disseminate their findings, manage information within a database and navigate the data with ease. Adhering to REMBI guidelines, which set the standard for annotating biological images with metadata, we ensure our data collection is comprehensive and adheres to established best practices. Initially, we are employing thresholding and basic machine learning techniques for image segmentation, laying the groundwork for advanced analysis through deep learning to gain more profound insights. Upon completion, the project will deliver a comprehensive platform facilitating efficient data and image management concerning GFMs. This platform will enable the straightforward discovery and use of protocols and results, all organised in accordance with the FAIR principles – Findable, Accessible, Interoperable, and Reusable. This initiative is poised to significantly impact materials science, enhancing our comprehension of the safety and environmental implications of 2D materials. KW - Graphene KW - Image analysis KW - Data management PY - 2024 DO - https://doi.org/10.1016/j.toxlet.2024.07.655 VL - 399 SP - S271 PB - Elsevier B.V. AN - OPUS4-61011 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Appel, Paul Alexander A1 - Prinz, Carsten A1 - Low, Jian Liang A1 - Asres, Nahom Enkubahri A1 - Wu, Shu-Han A1 - Freytag, Annica A1 - Krug von Nidda, Jonas A1 - de Sousa Amadeu, Nader A1 - Fellinger, Tim-Patrick T1 - Kern–Schale: Versiegelung nanoporöser Partikel mit semipermeablen Kohlenstoffschichten befreit Hartkohlenstoffanoden von ihrem Dilemma N2 - In der vorliegenden Arbeit wird eine Kern-Schale-Strategie vorgestellt, die das grundlegende Problem gängiger nichtgraphitischer Hartkohlenstoff-Anoden adressiert: Hohe reversible Kapazitäten gehen bislang typischerweise mit erheblichen irreversiblen Verlusten in den ersten Zyklen einher. Analog zu Graphit, das sowohl Lithiumspeicherung als auch die Abtrennung von Elektrolytlösungsmitteln in einer homogenen Struktur vereint, zeigen wir, dass sich diese beiden Funktionen auch in nichtgraphitischen Kohlenstoffen gezielt in einer heterogenen Architektur kombinieren lassen. Hochporöse Aktivkohlen werden durch kinetisch kontrollierte Gasphasenabscheidung mit einer dünnen Schicht nichtgraphitischen Kohlenstoffs überzogen, sodass eine funktionale Kern-Schale-Struktur entsteht. Gasadsorptionsmessungen an Kern-, Schalen-, Kern-Schale- und mechanisch beschädigte Kern-Schale-Partikeln, bestätigen, dass die Porosität des Kerns erhalten bleibt und die Schale semipermeabel ist. Die Sorption von Diethylcarbonat wird als geeignetere Methode im Vergleich zu N2- oder CO2-Sorptionsmessungen eingeführt, um die irreversiblen Verluste des ersten Zyklus mit der tatsächlichen Flüssig-Fest-Grenzfläche von Kohlenstoffanoden zu verknüpfen. Die funktionalen Kern-Schale-Partikel zeigen eine stark reduzierte Aufnahme von Diethylcarbonat, was hohe reversible Kapazitäten bei deutlich geringeren Erstzyklusverlusten ermöglicht. Bei einer reversiblen Kapazität von 400 ± 24 mAh g−1 und einer initialen Coulombeffizienz von 82 ± 2% zeigt sich, dass die dreistufige Natriumspeicherung in der gezielt entwickelten Kern-Schale-Architektur den größeren Ionenradius von Natrium gegenüber Lithium (372 mAh g−1 in Graphit) kompensieren kann. Die entwickelten Kern-Schale-Anoden erreichen damit ein Leistungsniveau, das für eine kommerzielle Anwendung vielversprechend ist. KW - Kern-Schale-Struktur KW - Natriumionenbatterie KW - Hartkohlenstoffanode KW - Diethylcarbonatdampfsorption KW - Aktivkohle PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655354 DO - https://doi.org/10.1002/ange.202519457 SN - 1521-3757 N1 - Es gibt eine parallele Sprachausgabe (englisch), ein Link befindet sich im Feld zugehöriger Identifikator - There is a parallel language edition (English), a link is in the field related identifier SP - 1 EP - 10 PB - Wiley-VCH CY - Weinheim AN - OPUS4-65535 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Appel, Paul Alexander A1 - Prinz, Carsten A1 - Low, Jian Liang A1 - Asres, Nahom Enkubahri A1 - Wu, Shu-Han A1 - Freytag, Annica A1 - Krug von Nidda, Jonas A1 - de Sousa Amadeu, Nader A1 - Fellinger, Tim-Patrick T1 - Core‐Shell: Resolving the Dilemma of Hard Carbon Anodes by Sealing Nanoporous Particles With Semi‐Permeable Coatings N2 - A core-shell strategy is introduced to overcome the dilemma of common non-graphitic hard carbon anodes, linking high reversible storage capacity to practically unacceptable irreversible losses in the first cycle(s). Just as Graphite homogeneously combines effective lithium storage with an electrolyte solvent-sieving function, we show that both of these functions could be strategically integrated into non-graphitic carbons in a heterogeneous structure. Highly porous activated carbons are sealed by kinetically tuned gas-phase deposition of non-graphitic carbon to form a functional core-shell structure. Gas sorption porosimetry on core, shell, core–shell, and cracked core-shell particles confirms preserved core porosity and a semi-permeable shell. Diethyl carbonate sorption analysis is introduced as a more suitable probe than N2 or CO2 sorption, linking first-cycle losses to the liquid–solid interface of carbon anodes. The functional core-shell particles with much reduced diethyl carbonate uptake allow for high storage capacity and reduced first cycle losses. Delivering 400 ± 24 mAh g−1 with 82 ± 2% first-cycle reversibility, it is shown that three-stage Na storage in designed core-shell anodes can compensate for the larger size of sodium compared to lithium stored in graphite anodes (372 mAh g−1). The designed core-shell anodes show state-of-the-art performance with commercial promise. KW - Sodium-ion battery KW - Activated carbon KW - Core-shell KW - Hard carbon anode KW - Diethyl carbonate vapor sorption PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655346 DO - https://doi.org/10.1002/anie.202519457 SN - 1433-7851 N1 - Es gibt eine parallele Sprachausgabe (deutsch), ein Link befindet sich im Feld zugehöriger Identifikator - There is a parallel language edition (German), a link is in the field related identifier SP - 1 EP - 9 PB - Wiley-VCH CY - Weinheim AN - OPUS4-65534 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Aratsu, K. A1 - Takeya, R. A1 - Pauw, Brian Richard A1 - Hollamby, M.J. A1 - Kitamoto, Y. A1 - Shimizu, N. A1 - Takagi, H. A1 - Haruki, R. A1 - Adachi, S. A1 - Yagai, S. T1 - Supramolecular copolymerization driven by integrative self-sorting of hydrogen-bonded rosettes N2 - Molecular recognition to preorganize noncovalently polymerizable supramolecular complexes is a characteristic process of natural supramolecular polymers, and such recognition processes allow for dynamic self-alteration, yielding complex polymer systems with extraordinarily high efficiency in their targeted function. We herein show an example of such molecular recognition-controlled kinetic assembly/disassembly processes within artificial supramolecular polymer systems using six-membered hydrogen-bonded supramolecular complexes (rosettes). Electron-rich and poor monomers are prepared that kinetically coassemble through a temperature-controlled protocol into amorphous coaggregates comprising a diverse mixture of rosettes. Over days, the electrostatic interaction between two monomers induces an integrative self-sorting of rosettes. While the electron-rich monomer inherently forms toroidal homopolymers, the additional electrostatic interaction that can also guide rosette association allows helicoidal growth of supramolecular copolymers that are comprised of an alternating array of two monomers. Upon heating, the helicoidal copolymers undergo a catastrophic transition into amorphous coaggregates via entropy-driven randomization of the monomers in the rosette. KW - Self-assembly KW - Coaggregation KW - Scattering KW - Simulation KW - AFM PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-506555 DO - https://doi.org/10.1038/s41467-020-15422-6 VL - 11 IS - 1 SP - Article number: 1623 PB - Springer Nature AN - OPUS4-50655 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Aree, T. A1 - McMonagle, C. J. A1 - Michalchuk, Adam A1 - Chernyshov, D. T1 - Low-frequency lattice vibrations from atomic displacement parameters of a-FOX-7, a high energy density material N2 - Highly anharmonic thermal vibrations may serve as a source of structural instabilities resulting in phase transitions, chemical reactions and even the mechanical disintegration of a material. Ab initio calculations model thermal motion within a harmonic or sometimes quasi-harmonic approximation and must be complimented by experimental data on temperature-dependent vibrational frequencies. Here multi-temperature atomic displacement parameters (ADPs), derived from a single-crystal synchrotron diffraction experiment, are used to characterize low-frequency lattice vibrations in the alpha-FOX-7 layered structure. It is shown that despite the limited quality of the data, the extracted frequencies are reasonably close to those derived from inelastic scattering, Raman measurements and density functional theory (DFT) calculations. Vibrational anharmonicity is parameterized by the Grüneisen parameters, which are found to be very different for in-layer and out-of-layer vibrations. KW - Energetic Materials KW - DFT KW - Structural dynamics KW - X-ray diffraction PY - 2022 DO - https://doi.org/10.1107/S2052520622002700 SN - 2052-5206 VL - 78 SP - 376 EP - 384 PB - Wiley-Blackwell CY - Oxford AN - OPUS4-54832 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Arinchtein, A. A1 - Schnack, R. A1 - Kraffert, K. A1 - Radnik, Jörg A1 - Dietrich, P. A1 - Sachse, René A1 - Krähnert, R. T1 - Role of Water in Phase Transformations and Crystallization of Ferrihydrite and Hematite N2 - The oxides, hydroxides, and oxo-hydroxides of iron belong to the most abundant materials on earth. They also feature a wide range of practical applications. In many environments, they can undergo facile phase transformations and crystallization processes. Water appears to play a critical role in many of these processes. Despite numerous attempts, the role of water has not been fully revealed yet. We present a new approach to study the influence of water in the crystallization and phase transformations of iron oxides. The approach employs model-type iron oxide films that comprise a defined homogeneous nanostructure. The films are exposed to air containing different amounts of water reaching up to pressures of 10 bar. Ex situ analysis via scanning electron microscopy, Transmission electron microscopy, selected area electron diffraction, and X-ray diffraction is combined with operando near-ambient pressure X-ray photoelectron spectroscopy to follow water-induced changes in hematite nd ferrihydrite. Water proves to be critical for the nucleation of ematite domains in ferrihydrite, the resulting crystallite orientation, and the underlying crystallization mechanism. KW - Iron oxide KW - Ferrihydrite KW - Hematite KW - Water KW - NAP-XPS KW - High pressure PY - 2020 DO - https://doi.org/10.1021/acsami.0c05253 VL - 12 SP - 38714 EP - 38722 PB - ACS Publication AN - OPUS4-51201 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Arinchtein, A. A1 - Ye, M.-Y. A1 - Yang, Q. A1 - Kreyenschulte, C. A1 - Wagner, Andreas A1 - Frisch, M. A1 - Brückner, A. A1 - Kondratenko, E. A1 - Kraehnert, R. T1 - Dynamics of Reaction-Induced Changes of Model-Type Iron Oxide Phases in the CO2-Fischer-Tropsch-Synthesis N2 - Iron-based catalysts are employed in CO2-FTS due to their ability to convert CO2 into CO in a first step and their selectivity towards higher hydrocarbons in a second CO hydrogenation step. According to the literature, iron carbides represent the active phase for hydrocarbon formation and are claimed to emerge in the presence of CO. We propose nanostructured FeOx films as model systems to assess information about the complex phase transformations during CO2-FTS. Mesoporous hematite, ferrihydrite, maghemite, maghemite/magnetite films were exposed to CO2-FTS atmospheres at 20 bar and 300°C. Up to three distinct phases were observed depending on the timeon-stream (TOS): a sintered maghemite/magnetite phase, a carbidic core-shell structure, and a low-crystalline, needle-type oxide phase. Our findings indicate that the formation of an intermediary maghemite/magnetite phase, predominant after short TOS (30 h), precedes the evolution of the carbide phase. Yet, even after prolonged TOS (185 h), no full conversion into a bulk carbide is observed. KW - Nanostructured FeOx films KW - CO2 KW - Scanning Auger Spectroscopy PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-549709 DO - https://doi.org/10.1002/cctc.202200240 SN - 1867-3880 VL - 14 IS - 14 SP - 1 EP - 11 PB - Wiley-VCH AN - OPUS4-54970 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Arnold, M. A1 - Katzmann, J. A1 - Naik, Aakash A1 - Görne, A. L. A1 - Härtling, Thomas A1 - George, Janine A1 - Schuster, C. T1 - Investigations on electron beam irradiated rare-earth doped SrF2 for application as low fading dosimeter material: Evidence for and DFT simulation of a radiation-induced phase N2 - A recent approach to measure electron radiation doses in the kGy range is the use of phosphors with an irradiation dose-dependent luminescence decay time. However, the applicability of the previously investigated material NaYF4:Yb3+,Er3+ is limited as it shows pronounced fading. Therefore, in this work, a modified SrF2 synthesis is presented that results in SrF2 nanoparticles codoped with Yb and either Er, Hm, or Tm. To assess their suitability as dosimeter material, dose response, as well as its degree of fading over 50 up to 140 days after irradiation were measured. Fading rates as small as 5% in SrF2:Er,Yb and 4% in SrF2:Ho,Yb were derived, which are comparable to established dosimeter materials. A combination of spectroscopy, diffraction and DFT calculations was used to elucidate the effect of irradiation, pointing towards the formation of a secondary phase of Yb2+ that we predict could be Yb2OF2. This irreversible formation of a secondary phase is considered to be the explanation for the low fading behavior in SrF2-based phosphors compared to NaYF4:Yb, Er, a highly attractive feature for electron beam dosimetry. KW - DFT KW - Structure prediction PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-554115 DO - https://doi.org/10.1039/D2TC01773C SN - 2050-7526 VL - 10 IS - 32 SP - 11579 EP - 11587 PB - RSC CY - London AN - OPUS4-55411 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Asanova, T.I. A1 - Asanov, Igor A1 - Yusenko, Kirill A1 - Le Fontane, Camille A1 - Gerasimov, E.Y. A1 - Zadesenetz, A.V. A1 - Korenev, S.V. T1 - Time-resolved study of Pd-Os and Pt-Os nanoalloys formation through thermal decomposition of Pd(NH3)(4) OsCl6 and Pt(NH3)(4) OsCl6 complex salts N2 - The formation mechanisms of Pd-Os and Pt-Os alloys in the course of thermal decomposition of iso-formular and isostructural complex salts [Pd(NH3)4][OsCl6] and [Pt(NH3)4][OsCl6] in an inert atmosphere have been studied by in-situ QXAFS, XPS and PXRD. The mechanisms of thermal decomposition of the precursors are found to differ from each other, but the detected intermediate products show no significant effect on the local atomic structure around Os, Pt/Pd in their final products. A crystalline beta-trans-[Pd(NH3)2Cl2] intermediate of the first step of thermal decomposition of [Pd(NH3)4][OsCl6] makes the anion [OsCl6]2− transform differently than that of [Pt(NH3)4][OsCl6]. It transforms into a short-lived [Os(NH3)xCl6-x] (2≤x≤4), and then to a distorted octahedron [OsCl6]2−, similar to the high-temperature modification of OsCl4. In case of [Pt(NH3)4][OsCl6], the intermediate [Os(NH3)2Cl4] modifies into four chlorine coordinated Os,{OsCl4}0/1−. Consecutive reduction of Pd(II)/Pt(II) and Os(IV) to the metals defines the homophilic atomic order with the fcc-Pd covered by a random Pd-Os alloy layer and Os on the surface, that is supported by High-Resolution Transmission Electron Mictroscopy (HRTEM) and Scanning TEM (STEM) energy dispersive X-ray (EDX) data, and the diffusion direction going from the surface (hcp-Os) to bulk (fcc-Pd/Pt). As a result, the heterogeneous alloys are formed with a very similar electronic and local atomic structure of Os and Pd/Pt. Upon alloying, the Os 5d5/2,3/2 and Pt 5d5/2,3/2 levels are depleted in the Pt-Os alloys compared to dispersed hcp-Os, fcc-Pt, and Pt foil. This is an unusual behaviour for Os and Pt, calling into question the versatility of d-band theory in bimetallic Os-alloys. The spin-orbit effect at the Os site has been found for both the Pd-Os and Pt-Os alloys, but it is about 4 times less compared to the complex salts. The obtained values for the complex compounds are comparable with those for the iridates, proposed as materials with spin-orbit-induced properties. KW - Thermal decomposition KW - Quick-EXAFS PY - 2021 DO - https://doi.org/10.1016/j.materresbull.2021.111511 VL - 144 SP - 111511 PB - Elsevier Ltd. AN - OPUS4-54010 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Atila, Achraf A1 - Bakhouch, Yasser A1 - Xie, Zhuocheng T1 - Revealing the void-size distribution of silica glass using persistent homology N2 - Oxide glasses have proven to be useful across a wide range of technological applications. Nevertheless, their medium-range structure has remained elusive. Previous studies focused on ring statistics as a metric of the medium-range structure, but this metric provides an incomplete picture of the glassy structure. Here, we use atomistic simulations and state-of-the-art topological analysis tools, namely persistent homology (PH), to analyze the medium-range structure of the archetypal oxide glass (Silica) at ambient temperatures and with varying pressures. PH presents an unbiased definition of loops and voids, providing an advantage over other methods for studying the structure and topology of complex materials, such as glasses, across multiple length scales. We captured subtle topological transitions in medium-range order and cavity distributions, providing new insights into glass structure. Our work provides a robust way for extracting the void distribution of oxide glasses based on PH. KW - Medium-range KW - Voids KW - Topology KW - Silica glass KW - Atomistic simulations KW - Persistent homology PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655690 DO - https://doi.org/10.1016/j.mtla.2025.102613 VL - 44 SP - 1 EP - 11 PB - Elsevier Inc. AN - OPUS4-65569 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ayerdi, J. J. A1 - Aginagalde, A. A1 - Llavori, I. A1 - Bonse, Jörn A1 - Spaltmann, Dirk A1 - Zabala, A. T1 - Ball-on-flat linear reciprocating tests: Critical assessment of wear volume determination methods and suggested improvements for ASTM N2 - In the present work it was shown the importance of the correct selection, implementation, and reporting of wear volume computation method and quanitifies the potential errors. KW - Wear KW - Sliding KW - Surface KW - Analysis KW - ASTM KW - D7755-11 PY - 2021 DO - https://doi.org/10.1016/j.wear.2021.203620 VL - 470-471 SP - 3620 AN - OPUS4-52080 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Babutzka, Martin A1 - Grabowski, Sven A1 - Sahrhage, H. A1 - Lampke, T. T1 - Electrochemical corrosion investigations on binary and ternary zinc alloy coatings using gel electrolytes N2 - Novel agar-based test electrolytes are used to perform electrochemical corrosion investigations on ZnFe and ZnNi binary as well as ZnFeMo ternary zinc coatings. The objectives of the electrochemical investigations include the characterization of the corrosion behavior, the description of the protective effect of the coatings as well as the investigation of the layer formation and degradation under artificial aging. ZnFe and ZnFeMo coatings are applied with varying iron content as well as an additional passivation layer, respectively, to study the effect on corrosion resistance. The results show that the protective effect of the coatings is not negatively influenced by different iron contents or the addition of molybdenum. Additional passivation of the ZnFe-containing coatings by means of a passivating agent leads to a significant improvement in the protective effect. Artificial aging leads to slight degradation of the additional passivation layer whereas coatings without post-treatment enhance their protective effect by the formation of corrosion product layers. KW - Binary zinc alloys KW - Ternary zinc alloys KW - Corrosion testing KW - Gel electrolytes KW - Corrosion PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-543013 DO - https://doi.org/10.1002/adem.202101336 SN - 1438-1656 SP - 1 EP - 14 PB - Wiley-VCH CY - Weinheim AN - OPUS4-54301 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Baláž, M. A1 - Tešinský, M. A1 - Marquardt, Julien A1 - Škrobian, M. A1 - Daneu, N. A1 - Rajňák, M. A1 - Baláž, P. T1 - Synthesis of copper nanoparticles from refractory sulfides using a semi-industrial mechanochemical approach N2 - The large-scale mechanochemical reduction of binary sulfides chalcocite (Cu2S) and covellite (CuS) by elemental iron was investigated in this work. The reduction of Cu2S was almost complete after 360 min of milling, whereas in the case of CuS, a significant amount of non-reacted elemental iron could still be identified after 480 min. Upon application of more effective laboratory-scale planetary ball milling, it was possible to reach almost complete reduction of CuS. Longer milling leads to the formation of ternary sulfides and oxidation product, namely cuprospinel CuFe2O4. The rate constant calculated from the magnetometry measurements using a diffusion model for Cu2S and CuS reduction by iron in a large-scale mill is 0.056 min−0.5 and 0.037 min−0.5, respectively, whereas for the CuS reduction in a laboratory-scale mill, it is 0.1477 min−1. The nanocrystalline character of the samples was confirmed by TEM and XRD, as the produced Cu exhibited sizes up to 16 nm in all cases. The process can be easily scaled up and thus copper can be obtained much easier from refractory minerals than in traditional metallurgical approaches. KW - Mechanochemistry KW - Copper sulfides KW - Copper nanoparticles KW - Magnetometry KW - Oxidation PY - 2020 DO - https://doi.org/10.1016/j.apt.2019.11.032 VL - 31 IS - 2 SP - 782 EP - 791 PB - Elsevier B.V. AN - OPUS4-50665 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Baláž, Matej A1 - Birinci, Mustafa A1 - Şentürk, Kader A1 - Achimovičová, Marcela A1 - Baláž, Peter A1 - Tampubolon, Imelda Octa A1 - Stolar, Tomislav A1 - Bienert, Ralf A1 - Emmerling, Franziska A1 - Erdemoğlu, Sema A1 - Sis, Hikmet A1 - Erdemoğlu, Murat T1 - Utilizing Taguchi method and in situ X-ray powder diffraction monitoring to determine the influence of mechanical activation conditions on the physico-chemical properties and Al leachability of K-feldspar N2 - K-feldspar represents an important natural resource of potassium and aluminum. Within the framework of this study, the K-feldspar was mechanically activated in a planetary ball mill under different conditions planned according to 43 Taguchi orthogonal array experimental design. As outputs, specific surface area (SBET), median particle size (d50), amorphization degree of mineral phases , and Al recovery were used. It was found that the initial d50 value of 293 μm could be reduced to 6.7 μm and the SBET value of 4.7 m2/g could be increased up to 32.5 m2/g upon milling. Both microcline KAl3SiO8, and albite NaAl3SiO8 could be almost completely amorphized, whereas quartz SiO2 still maintained some crystallinity even under the most intensive conditions. Increasing SBET and decreasing the d50 values did not lead to a significant improvement in Al leach recovery, whereas a clear relationship between the amorphization of microcline and the recovered aluminum was found. Analysis of Variance (ANOVA) showed that increasing ball-to-powder ratio is the most beneficial for the improvement in Al recovery. In situ powder X-ray diffraction monitoring performed in an oscillation ball mill under synchrotron irradiation has shown very rapid amorphization of microcline phase at the beginning. However, amorphization of microcline was only partial after two hours of the treatment in this mill, apart from almost complete process in the planetary ball mill. In the end, regressions for the calculation of Al recovery by knowing the values of input parameters were calculated. In general, by just using mechanical activation without the subsequent roasting process that is commonly used to boost metal recoveries, it was possible to quantitatively recover aluminum from K-feldspar. KW - Mechanochemistry KW - Mechanical activation KW - Design of experiments PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-611059 DO - https://doi.org/10.1016/j.jmrt.2024.08.156 SN - 2238-7854 VL - 32 SP - 3886 EP - 3895 PB - Elsevier B.V. AN - OPUS4-61105 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 - Batatia, Ilyes A1 - Benner, Philipp A1 - Chiang, Yuan A1 - Elena, Alin M. A1 - Kovács, Dávid P. A1 - Riebesell, Janosh A1 - Advincula, Xavier R. A1 - Asta, Mark A1 - Avaylon, Matthew A1 - Baldwin, William J. A1 - Berger, Fabian A1 - Bernstein, Noam A1 - Bhowmik, Arghya A1 - Bigi, Filippo A1 - Blau, Samuel M. A1 - Cărare, Vlad A1 - Ceriotti, Michele A1 - Chong, Sanggyu A1 - Darby, James P. A1 - De, Sandip A1 - Della Pia, Flaviano A1 - Deringer, Volker L. A1 - Elijošius, Rokas A1 - El-Machachi, Zakariya A1 - Fako, Edvin A1 - Falcioni, Fabio A1 - Ferrari, Andrea C. A1 - Gardner, John L. A. A1 - Gawkowski, Mikołaj J. A1 - Genreith-Schriever, Annalena A1 - George, Janine A1 - Goodall, Rhys E. A. A1 - Grandel, Jonas A1 - Grey, Clare P. A1 - Grigorev, Petr A1 - Han, Shuang A1 - Handley, Will A1 - Heenen, Hendrik H. A1 - Hermansson, Kersti A1 - Ho, Cheuk Hin A1 - Hofmann, Stephan A1 - Holm, Christian A1 - Jaafar, Jad A1 - Jakob, Konstantin S. A1 - Jung, Hyunwook A1 - Kapil, Venkat A1 - Kaplan, Aaron D. A1 - Karimitari, Nima A1 - Naik, Aakash A. A1 - Csányi, Gábor T1 - A foundation model for atomistic materials chemistry N2 - Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. Over the last decade or so, machine-learned force fields have transformed atomistic modeling by enabling simulations of ab initio quality over unprecedented time and length scales. However, early machine-learning (ML) force fields have largely been limited by (i) the substantial computational and human effort required to develop and validate potentials for each particular system of interest and (ii) a general lack of transferability from one chemical system to the next. Here, we show that it is possible to create a general-purpose atomistic ML model, trained on a public dataset of moderate size, that is capable of running stable molecular dynamics for a wide range of molecules and materials. We demonstrate the power of the MACE-MP-0 model—and its qualitative and at times quantitative accuracy—on a diverse set of problems in the physical sciences, including properties of solids, liquids, gases, chemical reactions, interfaces, and even the dynamics of a small protein. The model can be applied out of the box as a starting or “foundation” model for any atomistic system of interest and, when desired, can be fine-tuned on just a handful of application-specific data points to reach ab initio accuracy. Establishing that a stable force-field model can cover almost all materials changes atomistic modeling in a fundamental way: experienced users obtain reliable results much faster, and beginners face a lower barrier to entry. Foundation models thus represent a step toward democratizing the revolution in atomic-scale modeling that has been brought about by ML force fields. KW - Materials Design KW - Thermal Conducitivity KW - Nanoparticles KW - Batteries PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-647829 DO - https://doi.org/10.1063/5.0297006 SN - 0021-9606 VL - 163 IS - 18 SP - 1 EP - 89 PB - AIP Publishing AN - OPUS4-64782 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Batteas, James A1 - Blank, Kerstin G. A1 - Colacino, Evelina A1 - Emmerling, Franziska A1 - Friščić, Tomislav A1 - Mack, James A1 - Moore, Jeffrey A1 - Rivas, Maria Elena A1 - Tysoe, Wilfred T1 - Moving mechanochemistry forward N2 - Arguably mechanochemistry is one of the oldest, and at the same time one of the newest, areas of chemistry. One of the oldest, because it has been theorized that early hominids were able to develop rapidly due to their ability to heat and mechanically process their food to make it easier to digest. Old, because the ancient Greeks knew that mechanically activating stones (consisting of cinnabar) with vinegar in a copper pestle and mortar caused them to convert into mercury. We might be forgiven for thinking that this could have led our alchemical forbears to wonder if there were other stones that might also be persuaded to convert into gold. Early chemical luminaries such as Michael Faraday and Wilhelm Röntgen dabbled in mechanochemistry. However, in the late 19th and early 20th centuries, the field developed separately in many areas. Perhaps most significantly, synthetic chemists realized that reactions could be carried out with surprisingly high yields and selectivities by shaking them in a ball mill, and that they could even make novel compounds that their colleagues just using heat were not able to. Physicists were mechanically rearranging atoms into new configurations (i.e., doing chemistry) using exotic means such as atomic force microscope tips and optical tweezers. Scientists and engineers studying the formation of lubricious and anti-wear films realized that they were mechanochemically formed. Biochemists found molecular motor proteins, such as myosin and kinesin, that were able to convert chemical energy into motion or, vice versa, mechanical energy into the biochemical energy storage molecule adenosine triphosphate. In 2023, this confluence of advances convinced the Royal Society of Chemistry that the time was ripe to establish a new journal dedicated to the field of mechanochemistry. It is rare that a journal has the privilege of helping to create a new sub-branch of chemistry but, having done so, it has the obligation of helping to define the field and, optimistically, suggesting how the field might develop. This editorial has two major goals. The first is to bring to the attention of the scientific community the challenges faced by the field to set people thinking about how they might contribute and, second, to form the basis for more thorough discussions in the future. The sub-topics below outline current thoughts brought forward from members of our editorial board. We lay out areas and topics here with the intent of establishing a new editorial series, which we invite the community to contribute to, and outline topics and hopefully lay out challenges, which will enable us as a community to come together to move mechanochemistry forward. KW - Mechanochemistry PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-646086 DO - https://doi.org/10.1039/d4mr90021a SN - 2976-8683 VL - 2 IS - 1 SP - 10 EP - 19 PB - Royal Society of Chemistry (RSC) AN - OPUS4-64608 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Battig, Alexander A1 - Müller, Patrick A1 - Bertin, Annabelle A1 - Schartel, Bernhard T1 - Hyperbranched Rigid Aromatic Phosphorus-Containing Flame Retardants for Epoxy Resins N2 - A rigid aromatic phosphorus-containing hyperbranched flame retardant structure is synthesized from 10-(2,5 dihydroxyphenyl)-10H-9-oxa- 10-phosphaphenanthrene-10-oxide (DOPO-HQ), tris(4-hydroxyphenyl)phosphine oxide (THPPO), and 1,4-terephthaloyl chloride (TPC). The resulting poly-(DOPO-HQ/THPPO-terephthalate) (PDTT) is implemented as a flame retardant into an epoxy resin (EP) at a 10 wt% loading. The effects on EP are compared with those of the monomer DOPO-HQ and triphenylphosphine oxide (OPPh3) as low molar mass flame retardants. The glass transition temperature, thermal decomposition, flammability (reaction to small flame), and burning behavior of the thermosets are investigated using differential scanning calorimetry, thermogravimetric analysis, pyrolysis combustion flow calorimetry, UL 94-burning chamber testing, and cone calorimeter measurements. Although P-contents are low at only 0.6 wt%, the study aims not at attaining V-0, but at presenting a proof of principle: Epoxy resinswith PDTT show promising fire performance, exhibiting a 25% reduction in total heat evolved (THE), a 30% reduction in peak heat release rate (PHRR) due to flame inhibition (21% reduction in effective heat of combustion (EHC)), and an increase in Tg at the same time. This study indicates that rigid aromatic hyperbranched polymeric structures offer a promising route toward multifunctional flame retardancy. KW - Hyperbranched KW - Aromatic KW - Phosphorus KW - Phosphine oxide KW - DOPO KW - Flame retardant KW - Xpoxy resin KW - Rigid PY - 2021 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-525910 DO - https://doi.org/10.1002/mame.202000731 SN - 1439-2054 VL - 306 IS - 4 SP - 731 PB - Wiley AN - OPUS4-52591 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Baumann, Maria A1 - Falkenhagen, Jana A1 - Weidner, Steffen A1 - Wold, C. A1 - Uliyanchenko, E. T1 - Characterization of copolymers of polycarbonate and polydimethylsiloxane by 2D chromatographic separation, MALDI-TOF mass spectrometry, and FTIR spectroscopy N2 - The structure and composition of polycarbonate polydimethylsiloxane copolymer (PC-co-PDMS) was investigated by applying various analytical approaches including chromatographic separation methods, spectrometric, and spectroscopic detection techniques. In particular, size exclusion chromatography (SEC) and liquid adsorption chromatography operating at different conditions (e.g. using gradient solvent systems) were used to achieve separations according to molar mass and functionality distribution. The coupling of both techniques resulted in fingerprint two-dimensional plots, which could be used to easily compare different copolymer batches. Matrix-assisted laser desorption/ionization-time-of-flight (MALDI-TOF) mass spectrometry was applied for structural investigations. The different ionization behavior of both comonomers, however, strongly limited the applicability of this technique. In contrast to that, Fourier-transform Infrared (FTIR) spectroscopy could be used to quantify the amount of PDMS in the copolymer at different points in the chromatogram. The resulting methodology was capable of distinguishing PC-co-PDMS copolymer from PC homopolymer chains present in the material. KW - FTIR KW - Liquid chromatography KW - Mass spectrometry KW - Gradient elution KW - Polycarbonate-co-dimethylsiloxane copolymer PY - 2020 DO - https://doi.org/10.1080/1023666X.2020.1820170 VL - 25 IS - 7 SP - 1 EP - 12 PB - Taylor & Francis AN - OPUS4-51369 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bawadkji, O. A1 - Cherri, M. A1 - Schäfer, A. A1 - Herziger, S. A1 - Nickl, Philip A1 - Achazi, K. A1 - Donskyi, Ievgen A1 - Adeli, M. A1 - Haag, R. T1 - One-pot covalent functionalization of 2D black phosphorus by anionic ring opening polymerization N2 - In this work, a one-pot approach for the covalent functionalization of few-layer black phosphorus (BP) by anionic ring opening polymerization of glycidol to obtain multifunctional BP-polyglycerol (BP-PG) with high amphiphilicity for near-infrared-responsive drug delivery and biocompatibility is reported. Straightforward synthesis in combination with exceptional biological and physicochemical properties designates functionalized BP-PG as a promising candidate for a broad range of biomedical applications. KW - 2D nanomaterial KW - Amphiphilicity KW - Black phosphorus KW - Hyperbranched KW - Polyglycerol KW - Water dispersibility PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-568833 DO - https://doi.org/10.1002/admi.202201245 SN - 2196-7350 VL - 9 SP - 1 EP - 8 PB - Wiley-VCH CY - Weinheim AN - OPUS4-56883 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bayerlein, Bernd A1 - Waitelonis, Jörg A1 - Birkholz, Henk A1 - Jung, Matthias A1 - Schilling, Markus A1 - v. Hartrott, Philipp A1 - Bruns, Marian A1 - Schaarschmidt, Jörg A1 - Beilke, Kristian A1 - Mutz, Marcel A1 - Nebel, Vincent A1 - Königer, Veit A1 - Beran, Lisa A1 - Kraus, Tobias A1 - Vyas, Akhilesh A1 - Vogt, Lars A1 - Blum, Moritz A1 - Ell, Basil A1 - Chen, Ya‐Fan A1 - Waurischk, Tina A1 - Thomas, Akhil A1 - Durmaz, Ali Riza A1 - Ben Hassine, Sahar A1 - Fresemann, Carina A1 - Dziwis, Gordian A1 - Beygi Nasrabadi, Hossein A1 - Hanke, Thomas A1 - Telong, Melissa A1 - Pirskawetz, Stephan A1 - Kamal, Mohamed A1 - Bjarsch, Thomas A1 - Pähler, Ursula A1 - Hofmann, Peter A1 - Leemhuis, Mena A1 - Özçep, Özgür L. A1 - Meyer, Lars‐Peter A1 - Skrotzki, Birgit A1 - Neugebauer, Jörg A1 - Wenzel, Wolfgang A1 - Sack, Harald A1 - Eberl, Chris A1 - Portella, Pedro Dolabella A1 - Hickel, Tilmann A1 - Mädler, Lutz A1 - Gumbsch, Peter T1 - Concepts for a Semantically Accessible Materials Data Space: Overview over Specific Implementations in Materials Science N2 - This article describes advancements in the ongoing digital transformation in materials science and engineering. It is driven by domain‐specific successes and the development of specialized digital data spaces. There is an evident and increasing need for standardization across various subdomains to support science data exchange across entities. The MaterialDigital Initiative, funded by the German Federal Ministry of Education and Research, takes on a key role in this context, fostering collaborative efforts to establish a unified materials data space. The implementation of digital workflows and Semantic Web technologies, such as ontologies and knowledge graphs, facilitates the semantic integration of heterogeneous data and tools at multiple scales. Central to this effort is the prototyping of a knowledge graph that employs application ontologies tailored to specific data domains, thereby enhancing semantic interoperability. The collaborative approach of the Initiative's community provides significant support infrastructure for understanding and implementing standardized data structures, enhancing the efficiency of data‐driven processes in materials development and discovery. Insights and methodologies developed via the MaterialDigital Initiative emphasize the transformative potential of ontology‐based approaches in materials science, paving the way toward simplified integration into a unified, consolidated data space of high value. KW - Semantic Interoperability KW - Data Spaces KW - Integration Workflows KW - MaterialDigital PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-622952 DO - https://doi.org/10.1002/adem.202401092 SN - 1527-2648 SP - 1 EP - 25 PB - Wiley-VCH CY - Weinheim AN - OPUS4-62295 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Becker, Roland A1 - Altmann, Korinna A1 - Sommerfeld, Thomas A1 - Braun, Ulrike T1 - Quantification of microplastics in a freshwater suspended organic matter using different thermoanalytical methods – outcome of an interlaboratory comparison N2 - A sedimented freshwater suspended organic matter fortified with particles of polyethylene (PE), polypropylene (PP), polystyrene (PS), and polyethylene terephthalate (PET) was employed in an interlaboratory comparison of thermoanalytical methods for microplastics identification and quantification. Three laboratories performed pyrolysis gas chromatography-mass spectrometry (Py-GC-MS), three others provided results using thermal extraction desorption followed by gas chromatography coupled to mass spectrometry (TED-GC-MS). One participant performed thermogravimetry-infrared spectroscopy (TGA-FTIR) and two participants used thermogravimetry coupled to mass spectrometry (TGA-MS). Further participants used differential scanning microscopy (DSC), a procedure based on micro combustion calorimetry (MCC) and a procedure based on elemental analysis. Each participant employed a different combination of sample treatment, calibration and instrumental Settings for polymer identification and quantification. Though there is obviously room for improvements regarding the between-laboratory reproducibility and the harmonization of procedures it was seen that the participants Performing Py-GC-MS, TED-GC-MS, and TGA-FTIR were able to correctly identify all polymers and to report reasonable quantification results in the investigated concentration range (PE: 20.0 μg/mg, PP: 5.70 μg/mg; PS: 2.20 μg/mg, PET: 18.0 μg/mg). Although for the other methods limitations exists regarding the detection of specific polymers, they showed potential as alternative approaches for polymer quantification in solid environmental matrices. KW - Interlaboratory comparison KW - Microplastics KW - Suspended organic matter KW - Pyrolysis PY - 2020 DO - https://doi.org/10.1016/j.jaap.2020.104829 VL - 148 SP - 1 EP - 6 PB - Elsevier B.V. AN - OPUS4-50977 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -