TY - CONF A1 - Alasonati, E A1 - Bartczak, D A1 - Altmann, Korinna A1 - Giovannozzi, A T1 - Towards Standardised Micro and Nanoplastics Analysis via Interlaboratory Comparisons: First Outlook of the VAMAS TWA 45 P3 Project N2 - This talk is part of the stakeholder workshop of the PlasticTrace project held in September 2025 in Oslo. The presentation shows first results of the VAMAS ILC on nanoplastics. PP nanoparticles were given to the participants. These were asked to measure the mass or particle number or size of the PP nanoplastics. Various techniques such as DLS, FFF, Py-GC/MS, TED-GC/MS, PTA were used. T2 - Stakeholder Workshop PlasticsTrace CY - Online meeting DA - 09.09.2025 KW - Nanoplastics KW - ILC KW - DLS KW - Polypropylene PY - 2025 AN - OPUS4-64714 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Altmann, Korinna T1 - Production of reference materials using a quality by design approach N2 - Accurate analysis of microplastics is based on validated methods and the use of standardized protocols. Therefore, reference materials are essential to determine recovery rates and optimise the existing workflows. The reference materials should mimic the reality in terms of particle properties and concentration and are intended for a special use. The Quality-by-Design approach helps to select the users need and defines a target product profile with mandatory and desired particle properties. We will address different reference material top-down production processes with their limits and challenges for production of materials varying in size ranges of micro- and nanoplastics. T2 - OECD Workshop on Nanoplastics CY - Paris, France DA - 12.11.2025 KW - Microplastics KW - Reference materials KW - Nanoplastics KW - Quality-by-Design PY - 2025 AN - OPUS4-64717 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Fischer, Tim A1 - Huber, Norbert T1 - Designing microcompression experiments for nanoporous metals via computational plasticity N2 - Micropillar compression testing is essential for understanding bulk metal plasticity at small scales and has emerged as a key technique for evaluating nanoporous metals like nanoporous gold (NPG). To support experimental design, we present a computational plasticity study on single crystal NPG micropillars, systematically examining four extrinsic factors: pillar height-to-diameter ratio, taper angle, friction coefficient, and misalignment angle. The study reveals that NPG exhibits similar trends to its bulk counterpart but is less prone to post-yield buckling in unstable crystal orientations. For optimal NPG pillar stability, an aspect ratio of is recommended and a moderate taper angle to prevent artificial stiffening and yielding. Even minimal friction enhances stability, while buckling is mainly governed by misalignment, requiring to also avoid underestimating the elastic modulus. KW - Nanoporous gold KW - Microcompression KW - Plasticity KW - Finite element method KW - Micromechanics PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-645317 DO - https://doi.org/10.1016/j.matdes.2025.114550 SN - 0264-1275 VL - 258 SP - 1 EP - 9 PB - Elsevier Ltd. AN - OPUS4-64531 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Huber, Norbert T1 - Perspectives and pitfalls in modeling of structure-property relationships using machine learning N2 - Machine learning (ML) has been increasingly utilized to support microstructure characterization and predict mechanical properties. A successful ML model typically requires a comprehensive understanding of existing knowledge, expertise in translating this knowledge into meaningful input features, an effective ML architecture, and robust validation of the trained model. Despite the rapid growth in publications incorporating ML methods in recent years, there is limited literature specifically addressing nanoporous metals. The talk will give an overview on perspectives and pitfalls in modeling of structureproperty relationships using machine learning with focus on various challenges that arise from the specific nature of nanoporous metals including randomness of microstructure, image segmentation, lack of tomography data, feature engineering for property prediction, and implications for plasticity including anisotropic flow and arbitrary multiaxial loading on the lower scale of hierarchy. An outlook will be given on the perspectives of establishing a culture of open data, specifically towards curated data sets needed for training and validation of ML models. Potential use cases are the comparison of data from different sources, mining of more general relationships, and validation of models trained with computer generated data using experimental data. T2 - 5th International Symposium on Nanoporous Materials by Alloy Corrosion CY - Sendai, Japan DA - 06.10.2025 KW - Nanoporous metals KW - Machine learning KW - Structure-properties relationship KW - Materials design PY - 2025 AN - OPUS4-64536 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Li, Yong A1 - Hu, Kaixiong A1 - Lilleodden, Erica T. A1 - Huber, Norbert T1 - Datasets for structural and mechanical properties of nanoporous networks from FIB reconstruction N2 - This dataset paper presents a comprehensive archive of 3D tomographic reconstruction image files, volume mesh files for finite element simulations, and tabulated structural and mechanical properties data of nanoporous gold structures. The base material is nanoporous gold, fabricated using a dealloying process, with a solid fraction of approximately 0.30. The NPG samples with ligament sizes ranging from 20 nm to 400 nm were prepared by dealloying and by controlling the thermal annealing process. The original data consist of tomographic TIFF files acquired through Focused Ion Beam/Scanning Electron Microscopy (FIB/SEM) 3D reconstruction, as detailed in Philosophical Magazine 2016 96 (32-34), 3322-3335. At each ligament size, six sets of 3D tomographic images were obtained from different regions of the same sample to ensure representative data. New simulations and analyses were conducted based on the 3D image data. The resulting structural and mechanical property data of nanoporous gold are reported for the first time in this dataset paper. Volume meshing of the 3D reconstructed data was performed using Simpleware software. Structural parameters, including surface area, solid volume, and solid volume fraction of the nanoporous network, were extracted from the meshed volumes. Structural connectivity was assessed from the 3D microstructures. The meshed volumes were then used as input for finite element simulations performed in Abaqus to evaluate mechanical responses under uniaxial compression along all three principal axes respectively. From the resulting stress–strain curves, the Young’s modulus and yield strength of each structure were determined. Both elastic and plastic Poisson’s ratios were analyzed from true strain increments. This dataset includes the 3D tomographic images, corresponding volume mesh files, mechanical behavior data and tables summarizing the structural and mechanical properties. The archived data serve as a database for nanoporous network materials and can be reused for numerical simulations, additive manufacturing, and machine learning applications within the materials science community. All files are openly accessible via the TORE repository at https://doi.org/10.15480/882.15230 KW - Nanoporous gold KW - Dealloying KW - FIB/SEM tomography KW - Finite element KW - Volume mesh KW - Young’s modulus KW - Yield stress KW - Poisson’s ratio PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-645330 DO - https://doi.org/10.1016/j.dib.2025.112152 SN - 2352-3409 VL - 63 SP - 1 EP - 14 PB - Elsevier Inc. AN - OPUS4-64533 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Li, Yong A1 - Hu, Kaixiong A1 - Lilleodden, Erica T. A1 - Huber, Norbert T1 - Datasets for structural and mechanical properties of nanoporous networks from FIB reconstruction N2 - This dataset includes 3D tomographic reconstruction image files, volume mesh files for finite element simulations, and data on the structural and mechanical properties of nanoporous gold (NPG) structures. It serves as a supplement to a dataset paper, with the corresponding DOI provided in the “Related Identifiers” section. Detailed descriptions of the data, as well as the procedures for their preparation and curation, are presented in that paper. The base material, nanoporous gold, was fabricated via a dealloying process and has a solid fraction of approximately 0.30. NPG samples with ligament sizes ranging from 20 nm to 400 nm were prepared through dealloying and subsequent thermal annealing. Tomographic TIFF files were obtained via Focused Ion Beam/Scanning Electron Microscopy (FIB/SEM) 3D reconstruction, with the procedure detailed in Philosophical Magazine (2016, 96(32–34), 3322–3335). Based on the 3D image data, new simulations and analyses were performed. The resulting structural and mechanical property data of nanoporous gold are reported for the first time in the dataset paper and are archived here. This dataset provides a valuable database for the study of nanoporous network materials and can be reused for numerical simulations, additive manufacturing, and machine learning applications within the materials science community. KW - Nanoporous gold KW - Dealloying KW - Coarsening KW - FIB/SEM tomography KW - Connectivity KW - Finite element KW - Volume mesh KW - Young’s modulus KW - Yield stress KW - Poisson’s ratio PY - 2025 DO - https://doi.org/10.15480/882.15230 PB - Technische Universität Hamburg Open Research CY - Hamburg AN - OPUS4-64534 LA - eng 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 - CONF A1 - Wegner, Karl David T1 - Advancing Short-Wave Infrared (SWIR) Emission N2 - There is a growing interest in the exploitation of the short-wave infrared (SWIR), which refers to the wavelength band of light between 900 nm and 2500 nm. Luminophores that emit in the SWIR are used in various areas of telecommunications, photovoltaics, security systems (night vision), and in biomedicine. In particular for biomedical applications, the SWIR range is highly promising because light scattering, absorption, and autofluorescence of tissue and biological compounds are strongly reduced compared to the visible (400–700 nm) and NIR (~700–900 nm). The benefits of SWIR-emissive QDs have been demonstrated for a variety of applications, such as in thermal sensing, as photoelectrochemical biosensor, in in vivo vascular imaging, and for fluorescence-guided surgery.[1] Full exploitation of SWIR photoluminescence (PL) imaging and sensing is currently hampered by i.) a lack of suitable advanced nanomaterials with a high PL quantum yield (PL QY) and a high brightness, that can be used safely in vivo and ii.) a lack of quantitative and reliable data on the optical properties of many SWIR emitters. Promising nanomaterials for the SWIR are heavy metal-free Ag2S quantum dots (QDs). Aiming for the development of SWIR advanced nanomaterials with optimum performance, we have dived deeper into the photophysical processes occurring in these nanomaterials, thereby exploring in depth how the environment such as temperature, surface ligand composition, and the incorporation of transition metals influence the optical properties Ag2S QDs. We observed a strong enhancement of the SWIR emission of upon addition of metal ions such as Zn2+, yielding PL quantum yields of about 10% and thus making them highly suitable for non-invasive deep imaging of vascular networks and 3D fluid flow mapping. T2 - Anakon 2025 CY - Leipzig, Germany DA - 10.03.2025 KW - Quantum dots KW - Nano KW - Particle KW - SWIR KW - Fluorescence KW - Temperature KW - Ag2S KW - Quality assuarance KW - Ligand KW - Sensor PY - 2025 AN - OPUS4-62769 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Andresen, Elina T1 - Lanthanide based multi element nanoparticles: a versatile platform for surface chemistry analysis and potential reference materials N2 - The use of engineered nanoparticles of different size, shape, and composition is continuously increasing in the life and materials sciences. This calls for methods and reference materials enabling the reliable and accurate determination of nanoparticle size, particle size distribution, shape, number concentration, degree of aggregation and agglomeration in different environments as well as for nanoparticle dispersibility and stability. We are currently building up and exploring a platform of lanthanide-based nanocrystals (LnNCs) with application-specifically tuned size, shape, composition, architecture, optical properties, and surface chemistry for emerging applications in life sciences. As a prerequisite for the broad applicability of these nanomaterials, we assess simple, robust, and easily upscaleable synthesis protocols for LnNCs with defined morphologies and tunable optical properties, and the short-term and long-term stability of LnNCs with selected surface coatings in aqueous environments under different application-relevant conditions. T2 - Anakon 2025 CY - Leipzig, Germany DA - 10.03.2025 KW - Nano KW - Particle KW - Method KW - Lanthanide KW - Synthesis KW - Upconversion KW - Ligand KW - Quality assurance KW - Particle number concentration KW - Reference material KW - Surface chemistry PY - 2025 AN - OPUS4-62768 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Matiushkina, Anna A1 - Abram, Sarah-Luise A1 - Tavernaro, Isabella A1 - Richstein, R. A1 - Reithofer, M. R. A1 - Andresen, Elina A1 - Michaelis, Matthias A1 - Koch, Matthias A1 - Resch-Genger, Ute T1 - Quantifying Citrate Surface Ligands on Iron Oxide Nanoparticles with TGA, CHN Analysis, NMR, and RP-HPLC with UV Detection N2 - Although citrate is frequently used as a surface ligand for nanomaterials (NMs) such as metal, metal oxide, and lanthanide-based NMs in hydrophilic environments due to its biocompatibility and simple replacement by other more strongly binding ligands in postsynthetic surface modification reactions, its quantification on NM surfaces has rarely been addressed. Here, we present a multimethod approach for citrate quantification on iron oxide nanoparticles (IONPs) broadly applied in the life and material sciences. Methods explored include thermogravimetric (TGA) and elemental (CHN) analysis, providing citrate-nonspecific information on the IONP coating, simple photometry, and citrate-selective reversed-phase high-performance liquid chromatography (RP-HPLC) with absorption (UV) detection and quantitative nuclear magnetic resonance spectroscopy (qNMR). Challenges originating from the strongly absorbing magnetic NM and paramagnetic iron species interfering with optical and NMR Methods were overcome by suitable sample preparation workflows. Our multimethod approach to citrate quantification highlights the advantages of combining specific and unspecific methods for characterizing NM Surface chemistry and method cross-validation. It also demonstrates that chemically nonselective measurements can favor an overestimation of the amount of a specific surface ligand by signal contributions from molecules remaining on the NM surface, e.g., from particle synthesis, such as initially employed ligands and/or surfactants. Our results emphasize the potential of underexplored selective RPHPLC for quantifying ligands on NMs, which does not require a multistep sample preparation workflow such as qNMR for many NMs and provides a higher sensitivity. These findings can pave the road to future applications of versatile HPLC methods in NM characterization. KW - Advanced material KW - Functional group KW - Iron oxide KW - Ligand KW - Nano KW - Particle KW - Quantification KW - Surface analysis PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-648632 DO - https://doi.org/10.1021/acs.analchem.5c03024 SN - 0003-2700 VL - 97 IS - 36 SP - 19627 EP - 19634 PB - American Chemical Society (ACS) CY - Washington, DC AN - OPUS4-64863 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Würth, Christian A1 - Resch-Genger, Ute T1 - Absolute determination of photoluminescence quantum yields of scattering led converter materials how to get it right N2 - Scattering luminescent materials dispersed in liquid and solid matrices and luminescent powders are increasingly relevant for fundamental research and industry. Examples are luminescent nano- and microparticles and phosphors of different compositions in various matrices or incorporated into ceramics with applications in energy conversion, solid-state lighting, medical diagnostics. A key performance parameter is the photoluminescence quantum yield (Φf), i.e., the number of emitted per number of absorbed photons. Φf of transparent luminophore solutions can be obtained relative to a fluorescence Φf standard of known Φf, meanwhile available as certified reference materials.[1] The determination of Φf of scattering liquid and solid samples requires, however, absolute measurements with an integrating sphere setup. Fist we present the results of an interlaboratory comparison of 3 labs from academia and industry on measurements of transparent and scattering dye solutions and YAG:Ce optoceramics, an optical converter material, with commercial stand-alone integrating sphere setups of different illumination and detection geometries.[2] Second we present results for a series of 500 μm-thick polymer films containing different concentrations of photoluminescent and scattering YAG:Ce microparticles.[3] We systematically explored and quantified pitfalls of absolute Φf measurements with special emphasis dedicated to the influence of measurement geometry, optical properties of the blank for determining the number of incident photons absorbed by the sample, and sample-specific surface roughness. Matching Φf values could be easily obtained for transparent dye solutions and scattering dispersions with a blank with scattering properties closely matching those of the sample, Φf measurements of optoceramic samples with different blanks revealed substantial differences of more than 20 %. Our results further reveal that setup configurations can introduce systematic errors resulting in under- or overestimation of the absorbed photon flux and hence an under- or overestimation of Φf. T2 - Shift 2025 CY - La Laguna, Tenerife, Spain DA - 13.10.2025 KW - Quantum Yield KW - LED Converter KW - Luminescent KW - Microparticles PY - 2025 AN - OPUS4-64785 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bresch, Harald T1 - Nanoparticle Characterisation - The long way to standardisation N2 - Diese Präsentation gibt einen Überblick über die Entwicklung der Nanopartikelforschung von ca. 2005 bis heute. Beginnend mit den Besonderheiten von Nanopartikeln und der Aufnahme in den menschlichen Körper über Messmethoden bis hin zur Entwicklung einer Prüfrichtlinie im Rahmen der OECD und einem Ausblick über die absehbaren digitalen Entwicklungen. T2 - Abteilungsseminar der Abteilung 4 CY - Berlin, Germany DA - 27.02.2025 KW - Nanomaterials KW - Nano KW - OECD KW - Standardisierung KW - Advanced Materials PY - 2025 AN - OPUS4-64977 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - da Rocha, Morgana A1 - Chaves, Eduardo T1 - Assessment of Pd Nanoparticles as Chemical Modifiers and Preconcentration Agents for Cd Determination in River Water by HR-CS GFAAS N2 - Cadmium is a heavy metal that can be hazardous to environmental and human health, even in trace levels.[1] In this way, the extraction and/or preconcentration of this element from environmental samples, such as river water, is important to obtain information about the composition and monitoring of potential contamination.[2] High-resolution continuum source graphite furnace atomic absorption spectrometry (HR-CS GFAAS) is widely used for Cd determination. However, the determination of this element at trace-level can be challenging, especially in complex matrices. Thus, nanoparticles (NPs) can be used as an alternative for the extraction and preconcentration of Cd in environmental samples, minimizing the potential interferences and improving the method´s limit of detection (LOD). Considering that Pd is also widely used as a “universal” chemical modifier, this project aims todevelop PdNPs capped with 3-mercaptopropionic acid (MPA) to assess its potential as a chemical modifier and preconcentration agent for Cd determination by HR-CS GF AAS in river water. In this way, the synthesis of PdNPs was performed in an aqueous medium by using ascorbic acid as a reducing agent. The characterization of PdNPs was performed by checking the size via dynamic light scattering (DLS), transmission electron microscopy (TEM), and inductively coupled plasma mass spectrometer in single particle mode (spICP-MS), where the median size was 56 ± 14 nm. The temperature program of HR-CS GFAAS was optimized for river water under three conditions: using Pd(NO3)2/Mg2+ (0.01%/0.5% m/v) as a chemical modifier (condition A), using Pd NPs as a chemical modifier (condition B), and without chemical modifiers (condition C). The pyrolysis and atomization temperatures for condition A were 900 and 1900 ºC, for condition B were 700 ºC and 1900 ºC, and for condition C were 500 and 1900ºC, respectively. Besides the temperature of pyrolysis for the universal chemical modifier being higher than that of PdNPs, using the PdNPs, the absorbance is significantly greater, according to the t-test for pairs, at a 95% confidence level. In addition, the evaluation of the preconcentration property of the PdNP was performed by adding 1 µg L-1 of Cd2+ in buffer pH 4 in two systems: one with and the other without PdNPs. After 1 h of stirring, both systems were centrifuged at 3600 rpm for 10 min, and the absorbance in HR-CS GFAAS for Cd in both supernatants was evaluated. According to ANOVA from the t-test, at a 95% confidence level, there was a significant difference in the absorbance, indicating that Cd is interacting with the PdNPs. A multifactorial planning 2k, where k is the number of parameters of the extraction, which was time of extraction (10; 35; 60 min), Volume of Pd NPs (100; 300; 500 µL), pH (3; 5; 7), was used to evaluate the parameters with significant influence in the preconcentration of Cd2+. According to ANOVA, with 95% confidence, there is no lack of fit, and the parameters volume of PdNP and pH significantly influenced the response. In this way, the Doehlert methodology surface will be applied to both significant parameters. The goal is to achieve optimal conditions that increase the extraction efficiency of Cd2+ from environmental samples. The results indicate that the developed material is promising to use as a chemical modifier and for the preconcentration of Cd2+ in environmental samples. T2 - 17th Rio Symposium on Atomic Spectrometry (RSAS 2025) CY - Sao Pedro, Brazil DA - 12.11.2025 KW - Pd Nanoparticles KW - HR-CS GFAAS KW - Cadmium Ion Sensing KW - Particle Characterization KW - Particle Surface PY - 2025 AN - OPUS4-64997 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 - CONF A1 - Bresch, Harald T1 - The digital product passport N2 - This presentation contains information for industry and the scientific communitiy about the new digital product passport and the demands from the EU. Furthermore a short overview is given about the different supporting activities which are currently under developement by BAM. T2 - 3. Netzwerktag Cluster Nanotechnologie CY - Würzburg, Germany DA - 02.07.2025 KW - DPP KW - ESPR KW - Product Passport KW - Ökodesignrichtlinie KW - DMP PY - 2025 AN - OPUS4-64964 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - del Rocío Silva-Calpa, Leydi A1 - de Souza Bernardes, Andrelaine A1 - de Avillez, Roberto Ribeiro A1 - Smales, Glen J. A1 - Camarena, Mariella Alzamora A1 - Ramos Moreira, Carla A1 - Zaitsev, Volodymyr A1 - Archanjo, Braulio Soares A1 - Letichevsky, Sonia T1 - From support to shell: An innovative design of air-stable nano zero-valent iron–nickel catalysts via structural self-assembly N2 - This work presents the design of air-stable core–shell zero-valent iron–nickel nanofilaments supported on silica and zeolite, developed to overcome the oxidation limitations of nano zero-valent iron in environmental catalysis. The nanofilaments feature ∼ 100 nm iron–nickel cores surrounded by ultrafine iron-rich threads embedded with aluminates and silicates, originating from partial support dissolution during synthesis. By varying the iron reduction time, three catalysts were prepared: one on silica reduced for 30 min, and two on zeolite reduced for 30 and 15 min. They were thoroughly characterized using nitrogen physisorption, X-ray diffraction, electron microscopy with elemental analysis, Mössbauer spectroscopy, and small-angle X-ray scattering. The zeolite-supported catalyst reduced for 15 min showed the highest activity for hexavalent chromium reduction (rate constant 8.054 min−1), attributed to a higher fraction of reactive iron–nickel phases formed under shorter reduction. Its tailored core–shell structure improves air stability and surface reactivity, highlighting its potential as a next-generation zero-valent iron nanocatalyst for aqueous remediation KW - nanofilaments KW - Core–shell nanostructures KW - Air-stable nanomaterials KW - Structure-controlled FeNi nanoparticles KW - Hexavalent chromium reduction KW - X-ray scattering KW - MOUSE PY - 2025 DO - https://doi.org/10.1016/j.mtcomm.2025.114142 SN - 2352-4928 VL - 49 SP - 1 EP - 15677 PB - Elsevier Ltd. AN - OPUS4-65087 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Berry, Charlotte A. A1 - Reinart, Katre A1 - Smales, Glen J. A1 - Wilkinson, Holly N. A1 - Hardman, Matthew J. A1 - Marchesini, Sofia A1 - Lee, William A1 - Nery, Eveliny Tomás A1 - Moghaddam, Zarrin A1 - Hoxha, Agron A1 - Felipe-Sotelo, Mónica A1 - Gutierrez-Merino, Jorge A1 - Carta, Daniela T1 - Hierarchically porous copper and gallium loaded sol–gel phosphate glasses for enhancement of wound closure N2 - In this work, we have developed hierarchically porous phosphate-based glasses (PPGs) as novel materials capable of promoting wound closure and simultaneously delivering antibacterial effects at the glass-biological tissue interface. PPGs are characterised by extended porosity, which enhances the controlled release of therapeutic ions, whilst facilitating cell infiltration and tissue growth. Two series of PPGs in the systems P2O5–CaO–Na2O–CuO and P2O5–CaO–Na2O–Ga2O3 with (CuO and Ga2O3 0, 1, 5 and 10 mol%) were manufactured using a supramolecular sol–gel synthesis strategy. Significant wound healing promotion (up to 97%) was demonstrated using a human ex vivo wound model. A statistically significant reduction of the bacterial strains Staphylococcus aureus and Escherichia coli was observed in both series of PPGs, particularly those containing copper. All PPGs exhibited good cytocompatibility on keratinocytes (HaCaTs), and analysis of PPG dissolution products over a 7-day period demonstrated controlled release of phosphate anions and Ca, Na, Cu, and Ga cations. These findings indicate that Cu- and Ga-loaded PPGs are promising materials for applications in soft tissue regeneration given their antibacterial capabilities, in vitro biocompatibility with keratinocytes and ex vivo wound healing properties at the biomaterial-human tissue interface. KW - Porous glass KW - Phosphates KW - Wound healing materials KW - Antibacterial KW - X-ray scattering KW - MOUSE PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-650867 DO - https://doi.org/10.1039/d5tb01945a SN - 2050-750X VL - 13 IS - 48 SP - 15662 EP - 15677 PB - Royal Society of Chemistry (RSC) AN - OPUS4-65086 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Sun, Yijuan A1 - Pérez-Padilla, Víctor A1 - Valderrey, Virginia A1 - Bell, Jérémy A1 - Gawlitza, Kornelia A1 - Rurack, Knut T1 - Ratiometric detection of perfluoroalkyl carboxylic acids using dual fluorescent nanoparticles and a miniaturised microfluidic platform N2 - The widespread contamination of soil and water with perfluoroalkyl substances (PFAS) has caused considerable societal and scientific concern. Legislative measures and an increased need for remediation require effective on-site analytical methods for PFAS management. Here we report on the development of a green-fluorescent guanidine-BODIPY indicator monomer incorporated into a molecularly imprinted polymer (MIP) for the selective detection of perfluorooctanoic acid (PFOA). Complexation of PFOA by the indicator, which is mediated by concerted protonation-induced ion pairing-assisted hydrogen bonding, significantly enhances fluorescence in polar organic solvents. The MIP forms as a thin layer on silica nanoparticles doped with tris(bipyridine)ruthenium(II) chloride, which provides an orange emission signal as internal reference, resulting in low measurement uncertainties. Using a liquid-liquid extraction protocol, this assay enables the direct detection of PFOA in environmental water samples and achieves a detection limit of 0.11 µM. Integration into an opto-microfluidic system enables a compact and user-friendly system for detecting PFOA in less than 15 minutes. KW - PFAS KW - Molecular imprinting KW - Microfluidics KW - Fluorescence KW - Onsite assay PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-650270 DO - https://doi.org/10.1038/s41467-025-66872-9 SN - 2041-1723 VL - 16 IS - 1 SP - 1 EP - 16 PB - Springer Science and Business Media LLC AN - OPUS4-65027 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Rodríguez-Sánchez, Noelia A1 - Prinz, Carsten A1 - Bienert, Ralf A1 - Ballesteros, Menta A1 - Ruiz Salvador, A. Rabdel A1 - Bhattacharya, Biswajit A1 - Emmerling, Franziska T1 - Mechanochemical ZIF-9 formation: in situ analysis and photocatalytic enhancement evaluation N2 - Efficient treatment of persistent pollutants in wastewater is crucial for sustainable water management and environmental protection. This study addresses this challenge by investigating the mechanochemical synthesis and photocatalytic performance of ZIF-9, a cobalt-based zeolitic imidazolate framework. Using synchrotron-based powder X-ray diffraction, we provide real-time insights into the formation dynamics of ZIF-9 during mechanosynthesis. Our results show that mechanochemically synthesised ZIF-9 exhibits superior photocatalytic activity compared to its solvothermally prepared counterpart, achieving a 2-fold increase in methylene blue degradation rate. This research not only advances our understanding of the synthesis and properties of ZIF-9, but also demonstrates the potential of mechanochemical approaches in the development of high-performance, sustainably produced materials for water treatment and other environmental applications. KW - MOFs KW - ZIF KW - Time-resolved in situ investigation KW - Photocatalysis synchrotron X-ray powder diffraction PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-641416 DO - https://doi.org/10.1039/D4MR00114A SN - 2976-8683 VL - 2 IS - 1 SP - 116 EP - 126 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-64141 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Heinekamp, Christian A1 - Palmer, Tahlia M. A1 - Al‐Sabbagh, Dominik A1 - May, Anastasia A1 - Prinz, Carsten A1 - Michalik, Stefan A1 - Michalchuk, Adam A. L. A1 - Emmerling, Franziska T1 - Pre‐Activation as a Route for Tuning the Kinetics of Mechanochemical Transformations N2 - Learning to control reaction kinetics is essential for translating any chemical technology into real‐world application. Based on time‐resolved in situ powder X‐ray diffraction data, we demonstrate the opportunity to tune mechanochemical reaction rates through the pre‐activation of the starting reagents. For three model co‐crystal systems, the pre‐activation of the most stable reagent yields up to a ca 10‐fold increase in the reaction rate, whilst negligible kinetic enhancement is seen when the less stable reagent is pre‐activated. Moreover, we demonstrate how the polymorphic outcome of mechano‐co‐crystallization is also sensitive to pre‐activation of the starting material. Our results suggest that reproducibility of mechanochemical processes requires detailed understanding over the origin and history of reagent powders, whilst providing a new conceptual framework to design and control mechanochemical reactions. KW - Mechanochemistry KW - In situ synthesis PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-649409 DO - https://doi.org/10.1002/anie.202516632 SN - 1433-7851 SP - 1 EP - 7 PB - Wiley VHC-Verlag AN - OPUS4-64940 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -