TY - CONF A1 - Ertural, Christina T1 - Workflows and automation (lecture/tutorial) N2 - A lecture and tutorial on how to use workflows and automation methods for quantum chemical calculations. T2 - Invited lecture CY - Oxford, UK DA - 28.04.2023 KW - Workflows KW - Automation KW - Quantum chemical bonding analysis PY - 2023 AN - OPUS4-57934 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Meermann, Björn T1 - Teaching an old dog new tricks – molecular absorption spectrometry for fluorine analysis N2 - The introduction of fluorine in organic molecules leads to new chemical/physical properties and up to now more than 6000 fluorinated substances are on the market. Especially in the field of pharmaceuticals, fluorinated organic molecules are becoming more and more popular and at present amount up to 25% of market share, with an upward trend. Highly fluorinated organic substances are also used in technical applications (e.g., coatings, fire-extinguishing agents, textiles). However, next to beneficial aspects of per- and polyfluorinated compounds (PFAS) these substances belong to the class of “emerging contaminants” in particular due to their high persistence and ubiquitous presence in the environment. Due to the large variety of fluorinated substances and increasing production volumes, it is most likely that numerous and up to date unknown fluorine-species are present in the (aquatic) environment. Sum parameter analytical methods to assess the degree of contamination of surface waters with organically bound fluorine are highly needed. Within this presentation the development of a high resolution-continuum source-graphite furnace molecular absorption spectrometry (HR-CS-GFMAS) method for PFAS analysis is presented. Fluorine detection is enabled upon the addition of a molecule forming agent – Ga turned out being the most sensitive one. Furthermore, the injection as well as temperature program was optimized, and appropriate solid phase extraction (SPE) phases were identified for PFAS extraction. Our developed HR-CS-GFMAS method turned out as a versatile tool in PFAS analysis in a broad variety of matrices – some recent applications will be highlighted as well. T2 - 20th European Symposium on Fluorine Chemistry CY - Berlin, Germany DA - 14.08.2022 KW - HR-CS-GFMAS KW - PFAS Analysis KW - Coparison study CIC <=> HR-CS-GFMAS PY - 2022 AN - OPUS4-55532 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Meermann, Björn T1 - New possibilities in single cell analysis via ICP-ToF-MS – zooming into the region where materials meet environment N2 - Materials are key for our modern communities; current life seems nearly impossible without concrete, plastic and metal. In particular metals play important roles in all areas of our daily life - from building materials to high tech products. However, due to the increasing consumption of metals and corresponding waste production, an elevated release of metals from buildings and consumer goods into the environment takes place. Furthermore, metals in direct contact with the environment undergo corrosion processes which leads also to a release of metals into the (aquatic) environment. Besides this immediate metal release, the lifespan of products/buildings are substantially reduced – hence unnecessary economic costs arise. Thus, research in this regard is needed within the force field of metal/material  environment. However, to evaluate the environmental impact of materials as well as developing “safe” materials, new analytical methods are highly needed. One promising powerful tool in this regard is single cell-ICP-ToF-MS for multi-elemental analysis on a single cell/organism level. Within this presentation the concept, strength as well as challenge of single cell-ICP-MS are briefly introduced. Afterwards, two application examples are presented: (i) assessing the environmental impact of metals and (ii) the impact of the environment on metal-based materials and the derivation of potential environmental-friendly material protection strategies. These applications highlight the strength of new analytical approaches to explore the durability and safety of newly developed materials. Thus, analytical chemistry is one corner stone to transformation of modern society into circular economy (CEco). (i) Diatoms are located at the bottom of the food chain. Thus, toxicological relevant metals taken up by diatoms can possibly accumulate within the food web and cause harmful effects. Diatoms are a common test system in ecotoxicology. To investigate potential metal uptake and harmful effects on a single cell level, we developed an on-line single cell-ICP-ToF-MS approach for multi-elemental diatom analysis. Our approach is a new potential tool in ecotoxicological testing for metal-based materials. (ii) Next to classical corrosion processes, microorganisms are responsible for so called microbially influenced corrosion (MIC). MIC is a highly unpredictable process relying on the interaction pathways between cells and the metal surface. To shed light on MIC processes and derivate potential metal protection strategies, we applied single cell-ICP-ToF-MS for MIC research on a single bacteria/archaea level. It turned out that microorganism are taking up particular metals from alloys - thus, single bacteria-ICP-ToF-MS will enable the development of environmental friendly corrosion protection strategies. T2 - 10th Nordic Conference on Plasma Spectrochemistry CY - Loen, Norway DA - 12.06.2022 KW - sc-ICP-ToF-MS KW - Material - Environment interaction KW - Diatom, Bacteria PY - 2022 AN - OPUS4-55533 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Emmerling, Franziska T1 - Cocrystal polymorphs & Mechanochemistry - Mechanism & Kinetics N2 - Mechanochemistry is an effective, environmentally benign, and facile method for the synthesis of new crystal forms. Different milling parameters are known to affect the mechanisms and rates of product formation: milling frequency, milling time, filling degree of the milling jar, ball diameter and vessel size, degree of milling ball filling, and material of jars. The increasing interest in mechanochemistry is contrasted by a limited mechanistic understanding of mechanochemical reactivity and selectivity. Control over ball milling transformations is needed before the transformative potential of mechanochemical processing can be realized. Different analytical methods and their combinations have been developed for the time-resolved in situ monitoring of mechanochemical transformations, including powder X-ray diffraction, X-ray absorption spectroscopy, NMR, Raman spectroscopy, and thermography. Here we will discuss our recent results investigating the formation of polymorphic cocrystals thereby elucidating the influence of milling parameters (solvent, temperature, time) and reaction sequences on the formation mechanism and kinetics. For the mechanochemical chlorination reaction of hydantoin normalizing the kinetic profiles to the volume of the milling ball showed clearly that milling reaction kinetics are conserved. Here physical kinetics dominate reaction rates in a ball-milling transformation. Attempting to interpret such kinetics in purely chemical terms risk misinterpreting the results. Our results indicate that time-resolved in situ investigations of milling reactions offer a new approach to tune and optimize mechanochemical processes. T2 - 33th European Crrystallography Meeting CY - Versailles, France DA - 23.08.2022 KW - Mechanochemistry KW - Cocrystals KW - Kinetics KW - Polymorphs PY - 2022 AN - OPUS4-55586 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Mishurova, Tatiana T1 - 3D Imaging and residual stress analysis of additively manufactured materials N2 - The focus of the presentation focus will be on 3D imaging by means of X-ray Computed Tomography (XCT) at the lab and at synchrotron, and the non-destructive residual stress (RS) characterization by diffraction of additively manufactured (AM) materials in BAM (Berlin, Germany). The manufacturing defects and high RS are inherent of AM techniques and affect structural integrity of the components. Using XCT the defects size and shape distribution as well as geometrical deviations can be characterized, allowing the further optimization of the manufacturing process. Diffraction-based RS analysis methods using neutron and synchrotron X-rays at large scale facilities offer the possibility to non-destructively spatially resolve both surface and bulk RS in complex components and track their changes following applied thermal or mechanical loads. T2 - The International Symposium on Nondestructive Characterization of Materials 2023 CY - Zurich, Switzerland DA - 15.08.2023 KW - Additive manufacturing KW - Residual stress KW - X-ray computed tomography PY - 2023 AN - OPUS4-58113 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Vogel, Christian T1 - Mechanochemical remediation of PFAS in soils – Does it work? N2 - Current decontamination strategies of PFAS-burdened soils mainly consist of adsorption methods using adsorbents for fixation of PFAS in the ground. A second option is the utilization of a “pump and treat” process, cycling polluted soils through a washing plant leading to the concentration of the pollutants in the fine fraction. Only a subsequent, high-energy consuming pyrolysis process guarantees the total destruction of all fluorinated organic contaminants. These approaches are cost-intensive and not intended for the direct decomposition of all PFAS contaminants. Hence, there is a great demand for innovative developments and chemical treatment technologies, dealing with new strategies of tackling the PFAS problem. Thus, we investigated mechanochemical treatment of PFAS contaminated soils with various additives in a ball mill and analyzed the PFAS defluorination with gas chromatography mass spectrometry (GC-MS) and liquid chromatography tandem mass spectrometry (LC-MS/MS), respectively, as well as the fluoride mineralization by ion chromatography (IC) and fluorine K-edge X-ray absorption near-edge structure (XANES) spectroscopy. T2 - Baltic Sea PFAS Network Coffee Session CY - Online meeting DA - 25.08.2023 KW - Mechanochemical treatment KW - Per- and Polyfluoroalkyl substances (PFAS) KW - Remediation KW - X-ray absorption near-edge structure (XANES) spectroscopy PY - 2023 AN - OPUS4-58114 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Krüger, Jörg T1 - Unwanted X-ray emission in ultrashort pulse laser processing: From metallic to biological materials N2 - Ultrashort laser pulses have become established in many industrial processes. Additionally, they are also an integral part of medical applications especially in ophthalmology and to some extent in dentistry. The availability of highly repetitive powerful laser sources and advanced laser beam control systems have favored these developments. However, the laser processing may be accompanied by the generation of unwanted X-rays. Small doses per laser pulse can accumulate to significant dose levels at high laser pulse repetition rates. Moreover, burst mode processing increases the X-ray dose rates compared to single pulse use and results in X-ray photon energies up to 40 keV for tungsten targets. For laser treatment of human teeth, clearly noticeable X-ray skin dose rates can be found. The paper summarizes the current state of the art in the field of undesired generation of X-ray radiation during ultrashort pulse laser processing in air. T2 - Lasers in Manufacturing 2023 (LiM 2023) CY - Munich, Germany DA - 26.06.2023 KW - Ultrashort laser pulses KW - Laser-induced X-ray emission KW - Secondary hazard PY - 2023 AN - OPUS4-57816 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Vogl, Jochen T1 - CCQM-P213: BAM procedure for obtaining Cu delta values N2 - BAM participated in the CCQM pilot study P213 for obtaining copper isotope delta values. This presentations provides details on the MC-ICP-MS based measruement procedure, which has been applied to obtain such copper delta values. T2 - IRWG Meeting 2022 CY - Online meeting DA - 20.09.2022 KW - Isotope ratio KW - Copper KW - Metrology KW - Traceability KW - Uncertainty PY - 2022 AN - OPUS4-55864 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Krentel, Daniel T1 - Wehrmedizinisches Sonderforschungsvorhaben 29K4 "Primäres Explosionstrauma": „Entwicklung und Validierung eines Körpermodells und eines Stoßwellengenerators zur Simulation der intrakorporalen Stoßwellenausbreitung nach Explosionen“ N2 - Im Rahmen dieses Vortrags wurden aktuelle Arbeiten im Rahmen der Forschungszusammenarbeit mit dem Bundeswehrkrankenhaus Berlin zum primären Explosionstrauma vorgestellt. T2 - 8. KSK Symposium Rüstung 2022 CY - Altensteig/Wart, Germany DA - 13.09.2022 KW - Blast KW - Primäres Explosionstrauma KW - Einsatzkräfte KW - Polizei KW - Körpermodell PY - 2022 AN - OPUS4-55841 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Akkerman, Floris T1 - Die neue Ökodesignverordnung - Von der Richtlinie zur Verordnung / Der digitale Produktpass N2 - Der Vortrag stellt den Vorschlag der EU-Kommission für eine neue Verordnung zum Ökodesign nachhaltiger Produkte vor. Der digitale Produktpass ist einer der Schwerpunkte. T2 - Jahrestagung der VEREV CY - Berlin, Germany DA - 8.11.2022 KW - Ökodesign KW - Nachhaltigheit KW - Effizienz KW - EU-Recht PY - 2022 AN - OPUS4-56826 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schneider, Rudolf T1 - Insights at the point-of-need via immunoanalytical methods N2 - A vast number of emerging pollutants is being detected in the environment. Another lingering problem are health-threatening contaminants, such as mycotoxins, that deteriorate food and feed, and the pathogens themselves. Analytical methods, suitable for trace analysis, are needed that are desirably also fast, inexpensive and, if possible, robust and portable. It is set out, how immunoana-lytical, i.e., antibody-based methods, which are elaborated in a broad range of formats, can be profitably used to gain insights on the distribution and concentration trends of the target analytes at the point-of-need. T2 - Kolloquium der Fakultät für Pharmazie der Universität Porto CY - Porto, Portugal DA - 01.07.2022 KW - Immunoassay KW - Sensor KW - Antibody PY - 2022 AN - OPUS4-56781 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schneider, Rudolf T1 - Advanced materials broadening the scope of antibody-based analytical methods N2 - Immunoanalytical Techniques, i.e., antibody-based analytical methods, have been used for decades in clinical diagnostics. What makes them attractive for other fields of application is their short time-to-result and high sensitivity. Microplate-based assays such as ELISA have been adopted early in environmental and food analysis. Yet, to make immunoassays even faster, more sensitive, robust, and, most desirable, portable, advanced materials, sometimes developed for other purposes, can be profitably used to achieve these goals. Materials can be novel labels, e.g., chemical or particle labels, such as fluorophores or nanoparticles. Carrier particles, such as magnetic or polymer beads, make it possible to adopt the assays to meso- or microfluidic set-ups and encoding them opens the path to multiplex analysis. Specialty electrodes can enable for higher sensitivity in electrochemical detection. All this broadens the scope of application and lowers effort and cost for analysis at the point-of-need. T2 - ChemForum - Kolloquium des Instituts für Strukturchemie CY - Lisbon, Portugal DA - 07.09.2022 KW - Immunoassay KW - Biosensor KW - Antibody PY - 2022 AN - OPUS4-56782 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schneider, Rudolf T1 - Environmental Analysis at BAM N2 - The talk is to introduce BAM, the Department of Analytical Chemistry; Reference Materials and the Division of Environmental Analysis and its works to the audience. T2 - Seminar des Centre for Environmental and Marine Studies (CESAM) der Universität Aveiro CY - Aveiro, Portugal DA - 12.09.2022 KW - Immunoassay KW - Biosensor KW - Antibody PY - 2022 AN - OPUS4-56784 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schneider, Rudolf T1 - Field Analysis by Antibody-based Analytical Methods: The Importance of Advanced Materials N2 - Analytical methods based on the selectivity of antibodies, often called immunoassays, are a back-bone of clinical laboratory diagnostics. To bring them to the field, i.e., to make immunoanalytical methods portable, hopefully even faster, more sensitive, and robust, advanced materials are re-quired. Materials can be novel labels, e.g., chemical or particle labels, such as fluorophores or na-noparticles. Carrier particles, such as magnetic or polymer beads, make it possible to adopt the as-says to meso- or microfluidic set-ups and encoding them opens the path to multiplex analysis. Spe-cialty electrodes can enable for higher sensitivity in electrochemical detection. Without research into better materials, efforts to bring analysis to the point-of-need will not bear fruit. T2 - Kolloquium des Aveiro Institut of Materials (CICECO) der Universität Aveiro CY - Aveiro, Portugal DA - 20.09.2022 KW - Immunoassay KW - Biosensor KW - Antibody PY - 2022 AN - OPUS4-56785 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schlegel, Moritz-Caspar T1 - Circular Economy - Schnittmenge Rechtssetzung und Normung N2 - Im Rahmen des Vortrages wurde ein kurzer kurzer Einstieg in die Circular Economy und die Schnittmenge zur Politik, speziell der nationalen und europäischen Rechtssetzung gegeben. Weiter wurde an praktischen Beispielen gezeigt, wie Circular Economy bereits heute durch Normung gelingen kann und wo es Verbesserungsbedarf gibt. Außerdem wurde ein Überblick über bestehende und zukünftige Legislativvorgaben gegeben. T2 - Wie die Umsetzung einer Circular Economy durch elektrotechnische Normung gelingen kann CY - Online meeting DA - 30.03.2023 KW - Circular Economy KW - Kreislaufwirtschaft KW - Rechtssetzung KW - Kreislaufwirtschaftsstrategie PY - 2023 AN - OPUS4-57292 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Krüger, Jörg T1 - Strahlenexpositionen bei der Anwendung von Ultrakurzpulslasern in der Medizin N2 - Die Erzeugung unerwünschter Röntgenstrahlung bei der Ultrakurzpulslaser-Bearbeitung von Cornea und Zahnmaterial wurde untersucht. Laser-induzierte Dosisleistungen über dem natürlichen Hintergrund wurden gemessen. Mögliche Strahlenexpositionen in realen Anwendungen am Menschen wurden im Online-Vortrag diskutiert. Im Rahmen des vom BfS geförderten Projektes haben die Hochschule Mittweida und die BAM gemeinsam Untersuchungen durchgeführt. T2 - Kolloquium des Bundesamtes für Strahlenschutz (BfS) CY - Online meeting DA - 18.04.2023 KW - Ultrakurzpulslaser KW - Laser-induzierte Röntgenstrahlung KW - Medizinische Anwendung KW - Auge KW - Zahn PY - 2023 AN - OPUS4-57362 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Vogel, Christian T1 - Investigation of per and polyfluoroalkyl substances (PFAS) in soils and groundwater through fluorine K-edge XANES spectroscopy – potential for collaboration N2 - Per- and polyfluoroalkyl substances (PFAS) are a group of anionic, cationic and zwitterionic synthetic products, in which the hydrogen atoms on the carbon skeleton of at least one carbon atom have been completely replaced by fluorine atoms and which include more than 4730 compounds, depending on the definition. As a result of continuous and prolific use, mainly in aviation firefighting foams, thousands of industrial and military installations have been found to contain contaminated soil, groundwater and surface water. Furthermore, current decontamination strategies of PFAS-burdened soils mainly consist of adsorption methods using adsorbents for fixation of PFAS in the ground. Hence, there is a great demand for innovative developments and chemical treatment technologies, dealing with new strategies of tackling the PFAS problem. Thus, we investigated mechanochemical treatment of PFAS contaminated soils with various additives in a ball mill and analyzed the PFAS defluorination. In this presentation the advantages of fluorine K-edge X-ray absorption near-edge structure (XANES) spectroscopy for various environment samples are shown. T2 - SESAME-Germany Info Day CY - Hamburg, Germany DA - 21.04.2023 KW - Soil KW - Per- and Polyfluoroalkyl substances (PFAS) KW - Synchotron KW - X-ray absorption near-edge structure (XANES) spectroscopy PY - 2023 AN - OPUS4-57365 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Grunert, Wiebke T1 - EU project ODYSSEUS - Improving Knowledge on HMEs N2 - The ODYSSEUS project aims at improving knowledge about explosives precursers/HMEs and at developing and improving prognostic and detection tool to counter and prevent terrorist attacks. The contribution presents an overview of the ODYSSEUS approaches in countering and preventing terrorist attacks. The lecture will also show what knowledge has been gained to date about HMEs and new precursers and what consequences result from this. T2 - EXERTER Final Conference CY - Soest, Netherlands DA - 24.04.2023 KW - HME KW - Preparation of HME KW - Misuse of explosives KW - EU project ODYSSEUS PY - 2023 AN - OPUS4-57387 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Klewe, Tim T1 - Methodenentwicklung der sensorgestützten Sortierung von Bau- und Abbruchabfällen N2 - Beim Recycling von Bau- und Abbruchabfällen werden bisher bevorzugt einfache, aber bewährte Techniken eingesetzt, um große Mengen an Bauschutt in kurzer Zeit zu verarbeiten. Dies steht im Gegensatz zu den immer komplexer werdenden Verbundwerkstoffen und Strukturen in der Mineralbaustoffindustrie. Die manuelle Sortierung birgt viele Risiken und Gefahren für das ausführende Personal und basiert lediglich auf offensichtlichen, visuell erkennbaren Unterschieden zur Trennung. Eine automatisierte, sensorgestützte Sortierung dieser Baustoffe könnte diese Praxis ergänzen oder ersetzen, um die Verarbeitungsgeschwindigkeit, die Recyclingquoten, die Sortierqualität und die gesundheitlichen Bedingungen zu verbessern. Ein gemeinsames Projekt von Partnern aus Industrie und Forschungseinrichtungen nähert sich dieser Aufgabe, indem es die Kombination von Laser-induzierter Breakdown-Spektroskopie (LIBS) und VIS/NIR-Spektroskopie untersucht und testet. Durch die gemeinsame Verarbeitung der Informationen soll die Sortierqualität verschiedener Materialien wie Beton, Hauptmauerwerksbaustoffe, organische Bestandteile usw. deutlich verbessert werden. Darüber hinaus könnten Verunreinigungen wie SO3-haltige Baustoffe (Gips, Porenbeton usw.) erkannt und getrennt werden. Wir stellen aktuelle Fortschritte und Ergebnisse der Entwicklung eines Prüfstands vor, der LIBS mit NIR-Spektroskopie und visueller Bildgebung kombiniert. In Zukunft wird dieser Laborprototyp als vollautomatischer Messaufbau dienen, um eine Echtzeitklassifizierung von Bau- und Abbruchabfällen auf einem Förderband zu ermöglichen. T2 - Kolloquium der Leibniz-Sozietät der Wissenschaft zu Berlin E.V. - Die Ernergiewende 2.0, im Fokus: Die Stffwirtschaft CY - Potsdam, Germany DA - 09.08.2023 KW - Circular economy KW - LIBS KW - Construction and demolition waste KW - NIR KW - Material classification PY - 2023 AN - OPUS4-57640 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - Everything SAXS Part 1: Introduction, Sample Requirements and Measurement "Space" N2 - This talk for the Swiss Society for Crystallography (SSCr) workshop on SAXS will introduce scattering from various angles, focusing in particular on: - Information content of X-ray scattering experiments, three entry points… - An introduction to Fourier Transforms - Sample criteria, compatibility, and selection - Key indicators of a measurement – where is the information? - Key indicators of measurement quality - Experiment planning, the basics T2 - Topical workshop of the Swiss Society for Crystallography CY - Zurich, Switzerland DA - 08.09.2023 KW - X-ray scattering KW - Data stewardship KW - Measurement science KW - MOUSE KW - Holistic experiment approaches PY - 2023 AN - OPUS4-58235 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -