TY - CONF A1 - Lohrer, Christian T1 - Fachbereich 2.5 Konformitätsbewertung Explosivstoffe/Pyrotechnik N2 - Vorstellung der aktuellen Aufgaben und Tätigkeiten des FB 2.5 Konformitätsbewertung Explosivstoffe/Pyrotechnik T2 - 43. Informationstagung Sprengtechnik CY - Siegen, Germany DA - 22.04.2022 KW - Benannte Stelle KW - Konformitätsbewertung KW - Normung KW - FE KW - Beratung Behörden/Ministerien PY - 2022 AN - OPUS4-54688 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Lohrer, Christian T1 - Forschungsschwerpunkte im Fachbereich 2.5 Konformitätsbewertung Explosivstoffe/Pyrotechnik N2 - Vorstellung der aktuellen Forschungsthemen mit Bezug zu Explosivstoffen und pyrotechnischen Gegenstände T2 - 43. Informationstagung Sprengtechnik CY - Siegen, Germany DA - 22.04.2022 KW - Alterung von Pyrotechnik KW - Sprengplattieren KW - Fallhammer KW - Zünder PY - 2022 AN - OPUS4-54689 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ertural, Christina T1 - Automation of machine learning driven interatomic potential generation for predicting vibrational properties N2 - Investigating the phononic properties is beneficial for predicting low thermal conductivity thermoelectric materials.1–3 Employing density functional theory4 takes many calculation steps and consumes a lot of computational resources.5,6 Using machine learning driven interatomic potentials (MLIP, e.g., Gaussian approximation potential,8 GAP) opens up a faster route to phonons7 but in most cases, the potentials are specifically tailored for a certain compound. In this work, we automate the generation of such MLIPs in a Python code-based workflow, based on the automation tools atomate29 and pymatgen10 which combines the automatic DFT computations with the automated fitting of GAPs. Automation enables easier testing, benchmarking and validation.11 We aim to provide the workflow-generated potentials for storage in databases. T2 - 16th International conference on materials chemistry (MC16) CY - Dublin, Ireland DA - 03.07.2023 KW - Interatomic potentials KW - Machine learning KW - Phonons KW - Thermoelectrics PY - 2023 AN - OPUS4-57932 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bustamante, Joana A1 - Naik, Aakash A1 - Ertural, Christina A1 - Ueltzen, Katharina A1 - George, Janine T1 - Thermodynamic and Thermoelectric Properties of the Canfieldite, (Ag8SnS6 ), in the Quasi-Harmonic Approximation N2 - Argyrodite-type materials have lately sparked a lot of research interest due to their thermoelectric properties.One promising candidate is canfieldite (Ag8SnS6), which has a Pna21 orthorhombic crystal structure at room temperature (RT). Recently, a new low-temperature (LT) phase transition of canfieldite at 120K has been found. Here, we investigate structural, vibrational and thermodynamic properties of Ag8SnS6 at room- and low-temperature employing density functional theory (DFT) and lattice dynamics computations. Thermal properties calculations were based on the quasi-harmonic approximation (QHA) as implemented in phonopy. We achieve good agreement with experiments. Thermal properties such as the constant-pressure heat capacity (Cp) and thermal conductivity are very close to experimental measurements. Furthermore, we compared RT and LT Ag8SnS6 Grüneisen parameters with argyrodites analogues, Ag8XS6 (X = Sn, Si, Ge), to arrive at an improved T2 - 16th International conference on materials chemistry (MC16) CY - Dublin, Ireland DA - 03.07.2023 KW - Thermoelectric materials KW - DFT KW - QHA KW - Grüneisen parameter PY - 2023 AN - OPUS4-57887 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Musl, O. T1 - Mapping the Hydrophobic Composition of Lignosulfonates with 2D HIC-SEC aq. Liquid Chromatography N2 - 2D-LC provides in-depth information on the complex composition of lignosulfonates – information hitherto inaccessible by state-of-the-art lignin analytics. Analysis of 12 industrial lignosulfonates revealed considerable differences in their composition and functional dispersity - properties that are crucial for lignosulfonate usage T2 - Sustainable Materials Research Summit 2022, S.M.A.R.T CY - Vancouver, Canada DA - 07.08.2022 KW - Lignosulfonate KW - Lignin KW - Amphiphilicity KW - Hydrophobic interaction KW - Chromatography (HIC) KW - Size-exclusion chromatography (SEC) KW - Functionality type distribution KW - Two-dimensional liquid chromatography (2D-LC) KW - Molar mass distribution PY - 2022 AN - OPUS4-55510 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Karafiludis, Stephanos A1 - Stawski, Tomasz T1 - Crystallization study of transition metal phosphates: Characterization of a non-classical crystallization pathway N2 - Industrial and agricultural waste streams (waste waters, sludges, tailings etc.), which contain high concentrations of NH4+, PO43- and transition metals, are environmentally harmful due to their toxic pollutants. At the same time, phosphorus and selective transition metals such as Cobalt could be potentially depleted as a critical raw material due to the high demand and rapidly declining natural ore deposits. Therefore, due to simultaneous scarcity and abundance, the phosphorus and 3d metal recovery from agricultural, industrial, mining, or urban wastewaters have been an important factor in sustaining our global consumption and preservation of the natural environment. Typically, separate pathways have been considered to extract hazardous substances such as transition metals or phosphate, independently from each other. Here, we investigate the crystallization of transition metal phosphate (TMP) compounds (NH4MPO4∙6H2O, M3(PO4)2∙8H2O with M = Ni2+, Co2+, NixCo1-x2+ M-struvite and M-phosphate octahydrate) out of aqueous solutions, which allow for P, ammonia and metal co-precipitation. The precipitation of these compounds from industrial and agricultural waste waters has high potential as a P- and 3d metal recovery route. For this purpose, a detailed understanding of the crystallization process beginning from combination of solved ions and ending in a final crystalline product is required. Through adjusting the reaction conditions, the stability, crystallite size and morphology of the as-obtained TMPs could be controlled. Detailed investigations of the precipitation process in time using ex- and in-situ techniques provided new insights into their non-classical crystallization mechanism/crystal engineering of these materials. These TMPs involve transitional colloidal nanophases during the crystallization process. Over time, their complex amorphous framework changes significantly resulting simultaneously in an agglomeration and densification of the compound. After extended reaction times these colloidal nanophases condensed to a final crystal. However, the reaction kinetics of the formation of a final crystalline product and the lifetime of these intermediate phases vary significantly depending on the metal cation involved in the precipitation process. Ni-struvite is stable in a wide reactant concentration range and at different metal/phosphorus (M/P)-ratios, whereas Co tends to form Co-struvite and/or Co-phosphate octahydrate depending on the (M/P)-ratio. The mixed NixCo1-x system shows a significantly different crystallization behavior and reaction kinetics of the precipitation compared to the pure endmembers. The observed various degree of stability could be linked to the octahedral metal coordination environment in these compounds. The achieved level of control over the precipitates, is highly desirable for 3d- and P-recovery methods. Under this paradigm, the crystals can be potentially upcycled as precursor materials for (electro)catalytical applications. T2 - HZB Usermeeting 2023 CY - Berlin, Germany DA - 22.06.2023 KW - Struvite KW - Transition metal KW - Phosphates KW - Crystallization KW - Amorphous phases PY - 2023 AN - OPUS4-57775 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Karafiludis, Stephanos T1 - Crystallization study of transition metal phosphates: A novel example for non-classical crystallization theory N2 - Industrial and agricultural waste streams (waste waters, sludges, tailings etc.) which contain high concentrations of NH4+, PO43- and transition metals are environmentally harmful and toxic pollutants . Typically, separate pathways have been considered to extract hazardous and transition metals or phosphate as critical raw materials, independently from each other. Here, we report the synthesis routes for transition metal phosphate (TMP) compounds (M3(PO4)2∙8H2O, NH4MPO4∙6H2O, M = Ni2+, Co2+, M-struvite and M-phosphate octahydrate), which allow for P, ammonia and metal co-precipitation. The precipitation of these compounds from industrial and agricultural waste waters could be a promising P-recovery route. Through adjusting the reaction conditions, the stability, crystallite size and morphology of the as-obtained TMP could be controlled. Detailed investigations of the precipitation process using ex- and in-situ techniques provided new insights into their non-classical crystallization mechanism/crystal engineering of these materials. These TMPs involve transitional colloidal nanophases which subsequently aggregate and condense to final crystals after extended reaction times. However, the reaction kinetics of the formation of a final crystalline product vary significantly depending on the metal cation(s) involved in the precipitation process. The occurring amorphous nanophases seem to majorly influence the outcome of crystallization. Ni-struvite is stable in a wide reactant concentration range and at different metal/phosphorus (M/P)-ratios, whereas Co tends to form Co-struvite and/or Co-phosphate octahydrate depending on the (M/P)-ratio. The observed various degree of stability could be linked to the octahedral metal coordination environment. The achieved level of control over the precipitates, is highly desirable for 3d- and P-recovery methods. Under this paradigm, the crystals can be potentially upcycled as precursor materials for (electro)catalytical applications 4. T2 - GeoMin Köln Konferenz 2022 CY - Cologne, Germany DA - 11.09.2022 KW - Non-classical crystallization theory KW - Amorphous phases KW - Transition metal KW - Phosphates KW - Diffraction PY - 2022 UR - https://www.geominkoeln2022.de/programme.html AN - OPUS4-55874 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Amariamir, Sasan A1 - Benner, Philipp A1 - George, Janine T1 - Prediction of materials synthesizability N2 - In the pursuit of discovering materials with desirable properties, extending the available material libraries is crucial. High-throughput simulations have become an integral part in designing new materials in the past decades. However, there is no straightforward way of distinguishing synthesizable materials from all the proposed candidates. This project focuses on employing AI-driven methods to estimate synthesizability of materials. Up to now, material scientists and engineers have relied on domain knowledge as well as empirical heuristics to guess the stability and synthesizability of molecules and crystals. The famous Pauling rules of crystal stability are an example of such heuristics. However, after the accelerating material discovery in all the years since Pauling, these rules now fail to account for the stability of most known crystals. A new predictive set of heuristics for crystal stability/synthesizability is unlikely to be uncovered by human perception, given the magnitude and dimensionality of crystallographic data. Hence, a data-driven approach should be proposed to find a predictive model or set of heuristics which differentiate synthesizable crystal structures from the rest. The main challenge of this research problem is the lack of a negative set for classification. Here, there are two classes of data: the positive class which contains synthesizable materials and the negative class which contains materials which are not synthesizable. While the data from the positive class is simply the data of crystals which have been experimentally synthesized, we do not have access to data points which are certainly unsynthesizable. Strictly speaking, if an attempt of synthesizing a crystal fails, it does not necessarily follow that the crystal is not synthesizable. Also, there is no database available which contains the intended crystal structures of unsuccessful synthesis attempts. This project proposes a semi-supervised learning scheme to predict crystal synthesizability. The ML model is trained on experimental and theoretical crystal data. The initial featurization focuses on local environments which is inspired by the Pauling Rules. The experimental data points are downloaded through the Pymatgen API from the Materials Project database which contains relaxed structures recorded in Inorganic Crystal Structure Database – ICSD. The theoretical data is queried from select databases accessible through the Optimade project’s API. T2 - MSE Congress 2022 CY - Darmstadt, Germany DA - 27.09.2022 KW - Synthesizability KW - PU Learning KW - Cheminformatics PY - 2022 AN - OPUS4-56731 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Costard, René T1 - “Kalte Pyrotechnik” – heißes Thema oder heiße Luft? N2 - Das Poster zeigt Ergebnisse von Messungen der Verbrennungstemperaturen und Aerosolemissionen von "kalter Pyrotechnik" und einem Seenotrettungsmittel im Vergleich. T2 - 44. Informationstagung Sprengtechnik CY - Siegen, Germany DA - 14.04.2023 KW - Pyrotechnik KW - Missbräuchliche Verwendung in Stadien KW - Aerosole PY - 2023 AN - OPUS4-57311 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Dengel, Jörg T1 - Untersuchung des Alterungsverhaltens von pyrotechnischen Seenotrettungsmitteln N2 - Das Poster zeigt Ergnisse der Untersuchung der Alterungsprozesse von pyrotechnischen Seenotrettungsmitteln (kleine schwimmfähige Rauchsignale und Seenotfackeln). Dabei erfolgte die Bewertung der thermischen und chemischen Stabilität sowie der Funktionssicherheit. Die beschleunigte Alterung (EN 16263:2015) und andere Methoden wurden mit natürlich gealterten Gegenständen verglichen T2 - 44. Informationstagung Sprengtechnik CY - Siegen, Germany DA - 14.04.2023 KW - Alterung von Pyrotechnik KW - Seenotrettungsmittel PY - 2023 AN - OPUS4-57312 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hertwig, Andreas T1 - Determining thermal transitions in thin polymer layers by means of spectroscopic ellipsometry N2 - Thin polymer layers have enormous technical significance as polymer coatings on materials are very cost-effective for tailoring properties of surfaces. Apart from technical aspects in their use, thin polymer layers can be used to determine dimensional aspects in properties of material, such as confinement effects. In this work, we investigated several different polymer layer materials and determined their glass transition region by means of temperature-dependent spectroscopic ellipsometry. We have optimised our fitting procedure of the ellipsometric data produced in temperature ramp experiments. By this, we could measure the dependence of Tg on the layer thickness in a wide variety of thickness values, proving the existence of confinement effects in the investigated systems. We compare numerical methods for determining the location of the glass transition and discuss the possibilities of different analysis methods when determining thermal transitions. We also discuss the simultaneous existence of these transitions and annealing effects and the implications on the accuracy of the determined data. T2 - 12th Workshop Ellipsometry 2023 CY - Prague, Czech Republic DA - 18.09.2023 KW - Thin Films KW - Polymers KW - Ellipsometry KW - Themal Transitions PY - 2023 AN - OPUS4-58413 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Lengas, Nikolaos A1 - Müller, Karsten A1 - Schlick-Hasper, Eva A1 - Neitsch, Marcel A1 - Johann, Sergej A1 - Zehn, M. W. T1 - FEA of the mechanical response of installed impact target foundations in drop tests of dangerous goods packagings N2 - Packagings for the transport of dangerous goods need to meet special requirements to get an approval. This includes free fall drop testing onto an essentially unyielding surface as a means to assess a package’s resistance to mechanical damage. A main requirement for drop tests is that the impact target’s mass shall be at least 50 times that of the heaviest package to be tested. Nevertheless, many manufacturers do not possess foundation structures with the required mass ratio. Previous evidence highlights that the mass ratio is not a decisive criterion on its own. Parameters such as the impact target foundation’s connection and the impulse experienced by the impacting object are essential as well. However, these factors are not easily verifiable since experimental measurements are not possible at most facilities. The objective of this work is to provide a detailed analysis on the interaction between impact target foundation and subgrade in dynamic impact testing using validated finite-element (FE) models. This research is highly beneficial for industrial application since it allows manufacturers to make informed predictions about the mechanical response of installed impact target foundations. T2 - FEMS EUROMAT 2023 CY - Frankfurt a. M., Germany DA - 03.09.2012 KW - Dangerous goods packagings KW - Drop test KW - Foundation KW - Structural dynamics PY - 2023 AN - OPUS4-58213 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bayerlein, Bernd T1 - PMDco - Platform MaterialDigital Core Ontology N2 - The PMD Core Ontology (PMDco) is a comprehensive set of building blocks produced via consensus building. The ontological building blocks provide a framework representing knowledge about fundamental concepts used in Materials Science and Engineering (MSE) today. The PMDco is a mid-level ontology that establishes connections between narrower MSE application ontologies and domain neutral concepts used in already established broader (top-level) ontologies. The primary goal of the PMDco design is to enable interoperability between various other MSE-related ontologies and other common ontologies. PMDco’s class structure is both comprehensive and extensible, rendering it an efficient tool to structure MSE knowledge. The PMDco serves as a semantic middle-layer unifying common MSE concepts via semantic mapping to other semantic representations using well-known key terms used in the MSE domain. The PMDco enables straight-forward documentation and tracking of science data generation and in consequence enables high-quality FAIR data that allows for precise reproducibility of scientific experiments. The design of PMDco is based on the W3C Provenance Ontology (PROV-O), which provides a standard framework for capturing the production, derivation, and attribution of resources. Via this foundation, the PMDco enables the integration of data from various data origins and the representation of complex workflows. In summary, the PMDco is a valuable advancement for researchers and practitioners in MSE domains. It provides a common MSE vocabulary to represent and share knowledge, allowing for efficient collaboration and promoting interoperability between diverse domains. Its design allows for the systematic integration of data and metadata, enabling seamless tracing of science data. Overall, the PMDco is a crucial step towards a unified and comprehensive understanding of the MSE domain in general. T2 - FEMS EUROMAT 2023 CY - Frankfurt a. M., Germany DA - 03.09.2023 KW - Knowledge Representation KW - Ontology KW - Semantic Interoperability KW - FAIR KW - Automation PY - 2023 AN - OPUS4-58197 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Seeber, Henrik T1 - Experimenteller Ansatz zur Untersuchung der primären Explosionswirkung N2 - Explosionsverletzungen gehören zu den häufigsten Verletzungen bei militärischen Einsätzen. Während die Auswirkungen von Splittern, die als sekundäre Explosionsverletzungen eingestuft werden, durch die modernen ballistischen Körperschutzsysteme der Polizei und des Militärs minimiert werden konnten, stellen die Auswirkungen der Stoßwellenausbreitung im Körper als Teil des primären Explosionstraumas nach wie vor eine ernsthafte Bedrohung dar. Zusätzlich zu einzelnen einsatzbedingten Lastfällen liegt ein wissenschaftlicher Fokus auf besonders exponiertem Personal, z.B. aus den Einsatzbereichen „Taktische Zugangstechnik“, „Präzisionsschützenwesen“ oder Steilfeuerwaffen (Mörser). Repetitive mild traumatic brain injury (mTBI) können gesundheitliche Langzeitschädigungen wie und chronic traumatic encephalopathy (CTE) erzeugen. Um einen Beitrag zur Erforschung der primären Explosionswirkungen zu leisten, hat die Bundeswehr in Zusammenarbeit mit dem Bundeswehrkrankenhaus Berlin und der Bundesanstalt für Materialforschung und -prüfung (BAM) ein interdisziplinäres wehrmedizinisches Sonderforschungsvorhaben eingerichtet. Ziel der geplanten Untersuchung ist die Entwicklung einer multidisziplinären Methode zur Analyse des Stoßwellenverhaltens in verschiedenen generischen Gewebesimulanzien, sowie Schutzmaterialien unter möglichst realitätsnahen und reproduzierbaren Bedingungen. Für die Erzeugung reproduzierbarer Stoßwellen wurde ein Autoklav (Druckbehälter) entwickelt, mit dem durch die detonative Umsetzung eines Acetylen-Sauerstoff-Gemisches gut reproduzierbare Druckwellen unter Freifeldbedingungen erzeugt werden können. Vorteile dieser Methode sind unter anderem die kurzen Rüstzeiten zwischen Versuchsdurchgängen, die Minimierung störender Einflüsse im Vergleich zu Stoßwellenrohren und die geringeren Sicherheitsanforderungen im Vergleich zur Anwendung von konventionellen Sprengstoffen. Das generische Torso-Modell besteht in seiner einfachsten Form aus einem mit Druck- und Beschleunigungssensoren instrumentierten Gelatineblock, welcher eine Simulanz für organisches Gewebe darstellt. Zur Untersuchung des Stoßwellenverhaltens wurden verschiedene Medien, wie Hohlkörper, Festkörper und Gewebesimulanzien differenter Dichte in das generische Torso-Modell eingebracht. Einen besonderer Untersuchungsschwerpunkt bildeten die Grenzbereiche zwischen den unterschiedlichen Medien. Des Weiteren wurde analysiert, wie sich verschiedene Schutzmaterialien auf das Stoßwellenverhalten auswirken und mit welchen veränderten Eigenschaften die Stoßwelle anschließend in die Gewebesimulanz einkoppelt. T2 - Angewandte Forschung für Verteidigung und Sicherheit in Deutschland CY - Bonn, Germany DA - 19.03.2024 KW - Primäre Explosionswirkug KW - Blast injury KW - Pressure wave KW - Druckwelle PY - 2024 AN - OPUS4-59474 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Cook, Jake Thomas T1 - Assessment of concrete bioreceptivity in algal biofilm green façade systems N2 - Algal biofilm façades are an alternative to traditional green façades which can help to improve biodiversity and air quality within cities. They present a low maintenance approach in which subaerial algae are grown directly on concrete substrates. The intrinsic bioreceptivity of the substrate is a critical factor in successful facade colonisation. Existing research has identified several environmental and material properties which influence concrete bioreceptivity, however a consensus has yet to be made on which properties are most influential and how the interaction between properties may promote algal biofilm growth under specific conditions. T2 - International Conference on Bio-Based Building Materials CY - Vienna, Austria DA - 21.06.2023 KW - Concrete KW - Façade KW - Bio-receptive KW - Extracellular polymeric substances KW - Fractional factorial PY - 2023 UR - https://www.rilem.net/agenda/5th-international-conference-on-bio-based-building-materials-1501 AN - OPUS4-58976 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schilling, Markus T1 - PMDco: Achieving High-Quality & Reliable FAIR Data N2 - Knowledge representation in the materials science and engineering (MSE) domain is a vast and multi-faceted challenge: Overlap, ambiguity, and inconsistency in terminology are common. Invariant and variant knowledge are difficult to align cross-domain. Generic top-level semantic terminology often is too abstract, while MSE domain terminology often is too specific. In this presentation, an approach how to maintain a comprehensive and intuitive MSE-centric terminology composing a mid-level ontology–the PMD core ontology (PMDco)–via MSE community-based curation procedures is shown. The PMDco is designed in direct support of the FAIR principles to address immediate needs of the global experts community and their requirements. The illustrated findings show how the PMDco bridges semantic gaps between high-level, MSE-specific, and other science domain semantics, how the PMDco lowers development and integration thresholds, and how to fuel it from real-world data sources ranging from manually conducted experiments and simulations as well as continuously automated industrial applications. T2 - Kupfer-Symposium CY - Jena, Germany DA - 29.11.2023 KW - Ontology KW - Semantic Web Technologies KW - Plattform MaterialDigital KW - PMDco PY - 2023 AN - OPUS4-59031 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Casali, Lucia T1 - Use of the solvent-free mechanochemical method for a sustainable preparation of pharmaceuticals N2 - With the growing interest in environmental issues on the part of governments and institutions, pharmaceutical industries are asked to reduce their environmental footprint. Given the major impact related to the use of solvents, the development of methodologies less solvent demanding is nowadays even more urgent. In light of that, mechanochemistry would be a suitable solvent-free technology since it promotes the activation of the chemical reactions between (generally) solid materials via inputs of mechanical energy. Since such reactions may occur outside the kinetic and thermodynamic rules of conventional solution chemistry, the main limit of mechanochemistry is the poor mechanistic understanding of the solid-state transformations involved, which is still hindering a widespread use of the method, as well a scale-up to the industrial level. However, the development of methods for real-time monitoring of the mechanochemical reactions enables obtaining (in)accessible information on reaction intermediates, new products, or reaction time, thus getting closer to a better understanding of the mechanistic behaviour. With the rules of this chemistry becoming increasingly clear, the new reaction pathways of mechanochemistry wouldn’t represent a limit anymore, but an asset, that may lead to lot of opportunities for the pharmaceutical industry. T2 - Post Doc Day Berlin CY - Berlin, Germany DA - 02.11.2023 KW - Mechanochemistry KW - Sustainability KW - Pharmaceuticals PY - 2023 AN - OPUS4-59010 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Waske, Anja A1 - Fähler, Sebastian T1 - Thermomagnetic generators with magnetocaloric materials for harvesting low grade waste heat N2 - To date, there are very few technologies available for the conversion of low-temperature waste heat into electricity. Thermomagnetic generators are one approach proposed more than a century ago. Such devices are based on a cyclic change of magnetization with temperature. This switches a magnetic flux and, according to Faraday’s law, induces a voltage. Here we give an overview on our research, covering both materials and systems. We demonstrate that guiding the magnetic flux with an appropriate topology of the magnetic circuit improves the performance of thermomagnetic generators by orders of magnitude. Through a combination of experiments and simulations, we show that a pretzel-like topology results in a sign reversal of the magnetic flux. This avoids the drawbacks of previous designs, namely, magnetic stray fields, hysteresis and complex geometries of the thermomagnetic material. Though magnetocaloric materials had been the first choice also for thermomagnetic generators, they require some different properties, which we illustrate with Ashby plots for materials selection. Experimentally we compare La-Fe-Co-Si and Gd plates in the same thermomagnetic generator. Furthermore, we discuss corrosion and deterioration under cyclic use is a severe problem occurring during operation. To amend this, composite plates using polymer as a matrix have been suggested previously. T2 - Dresden Days of Magnetocalorics CY - Dresden, Germany DA - 13.11.2023 KW - Thermomagnetic material KW - Waste heat recovery KW - Generator PY - 2023 AN - OPUS4-58865 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bhattacharya, Biswajit A1 - Akhmetova, Irina A1 - Rautenberg, Max A1 - Emmerling, Franziska T1 - Mechanochemical synthesis of phosphonate-based proton conducting metal organic frameworks and hydrogen-bonded metal phosphonates N2 - Proton exchange membrane fuel cells (PEMFCs) are one of the most promising alternative green energy technologies that deliver high energy density without CO2 emissions. The proton conductivity of proton exchange membranes (PEM) contributes to the overall efficiency of a PEMFC. Materials being used as PEMs must exhibit high proton conductivity at the working conditions of the targeted PEMFC. To date, Nafion and Nafion-like polymers with acidic functionality are widely used as membrane materials due to their high proton conductivity in the range of 10-1 to 10-2 Scm-1 at higher relative humidity. However, these materials suffer from high costs, hazardous production process, and poor performance at high temperatures, limiting their versatility. In this context, crystalline porous materials are recognized as promising proton conductors for the proton exchange membrane (PEM) in fuel cell technology, owing to their tunable framework structure. However, it is still challenging bulk synthesis for real-world applications of these materials. Herein, we present mechanochemical gram-scale synthesis of series of mixed ligand metal organic frameworks (MOFs) and metal hydrogen‐bonded organic frameworks (MHOFs) using phenylene diphosphonic acid and 1-hydroxyethylidene-1,1-diphosphonic acid with different bipyridyl type of ligands, respectively. In all cases, the existence of extensive hydrogen bonds with amphiprotic uncoordinated phosphonate hydroxyl and oxygen atoms, the frameworks exhibited high proton conductivity. The study demonstrates the potential of green mechanosynthesis for preparations of framework-based proton conducting materials in bulk scale for green energy generation. T2 - 4th International Conference on Phosphonate Chemistry, Science and Technology, ICOPHOS-4 CY - Crete, Greece DA - 02.10.2023 KW - Proton exchange membrane fuel cells KW - Metal organic frameworks KW - Proton conducting materials PY - 2023 AN - OPUS4-58837 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schilling, Markus T1 - PMDco - Platform MaterialDigital Core Ontology: Achieving High-Quality & Reliable FAIR Data N2 - Knowledge representation in the materials science and engineering (MSE) domain is a vast and multi-faceted challenge: Overlap, ambiguity, and inconsistency in terminology are common. Invariant and variant knowledge are difficult to align cross-domain. Generic top-level semantic terminology often is too abstract, while MSE domain terminology often is too specific. In this poster presentation, an approach how to maintain a comprehensive and intuitive MSE-centric terminology composing a mid-level ontology–the PMD core ontology (PMDco)–via MSE community-based curation procedures is shown. The PMDco is designed in direct support of the FAIR principles to address immediate needs of the global experts community and their requirements. The illustrated findings show how the PMDco bridges semantic gaps between high-level, MSE-specific, and other science domain semantics, how the PMDco lowers development and integration thresholds, and how to fuel it from real-world data sources ranging from manually conducted experiments and simulations as well as continuously automated industrial applications. T2 - DVM Arbeitskreis Betriebsfestigkeit - Potenziale der Betriebsfestigkeit in Zeiten des technologischen und gesellschaftlichen Wandels CY - Munich, Germany DA - 11.10.2023 KW - Digitalization KW - Semantic Web Technologies KW - FAIR KW - Data Interoperability KW - PMD Core Ontology PY - 2023 AN - OPUS4-58602 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -