TY - JOUR A1 - Ganose, Alex M. A1 - Sahasrabuddhe, Hrushikesh A1 - Asta, Mark A1 - Beck, Kevin A1 - Biswas, Tathagata A1 - Bonkowski, Alexander A1 - Bustamante, Joana A1 - Chen, Xin A1 - Chiang, Yuan A1 - Chrzan, Daryl C. A1 - Clary, Jacob A1 - Cohen, Orion A. A1 - Ertural, Christina A1 - Gallant, Max C. A1 - George, Janine A1 - Gerits, Sophie A1 - Goodall, Rhys E. A. A1 - Guha, Rishabh D. A1 - Hautier, Geoffroy A1 - Horton, Matthew A1 - Inizan, T. J. A1 - Kaplan, Aaron D. A1 - Kingsbury, Ryan S. A1 - Kuner, Matthew C. A1 - Li, Bryant A1 - Linn, Xavier A1 - McDermott, Matthew J. A1 - Mohanakrishnan, Rohith Srinivaas A1 - Naik, Aakash A. A1 - Neaton, Jeffrey B. A1 - Parmar, Shehan M. A1 - Persson, Kristin A. A1 - Petretto, Guido A1 - Purcell, Thomas A. R. A1 - Ricci, Francesco A1 - Rich, Benjamin A1 - Riebesell, Janosh A1 - Rignanese, Gian-Marco A1 - Rosen, Andrew S. A1 - Scheffler, Matthias A1 - Schmidt, Jonathan A1 - Shen, Jimmy-Xuan A1 - Sobolev, Andrei A1 - Sundararaman, Ravishankar A1 - Tezak, Cooper A1 - Trinquet, Victor A1 - Varley, Joel B. A1 - Vigil-Fowler, Derek A1 - Wang, Duo A1 - Waroquiers, David A1 - Wen, Mingjian A1 - Yang, Han A1 - Zheng, Hui A1 - Zheng, Jiongzhi A1 - Zhu, Zhuoying A1 - Jain, Anubhav T1 - Atomate2: Modular workflows for materials science N2 - High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2's improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science. KW - Automation KW - Materials design KW - DFT workflows KW - Phonons KW - Thermal conductivity KW - Bonding analysis PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-635759 DO - https://doi.org/10.1039/d5dd00019j SN - 2635-098X SP - 1 EP - 30 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-63575 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Ganose, Alex M. A1 - Sahasrabuddhe, Hrushikesh A1 - Asta, Mark A1 - Beck, Kevin A1 - Biswas, Tathagata A1 - Bonkowski, Alexander A1 - Bustamante, Joana A1 - Chen, Xin A1 - Chiang, Yuan A1 - Chrzan, Daryl C. A1 - Clary, Jacob A1 - Cohen, Orion A. A1 - Ertural, Christina A1 - Gallant, Max C. A1 - George, Janine A1 - Gerits, Sophie A1 - Goodall, Rhys E. A. A1 - Guha, Rishabh D. A1 - Hautier, Geoffroy A1 - Horton, Matthew A1 - Inizan, T. J. A1 - Kaplan, Aaron D. A1 - Kingsbury, Ryan S. A1 - Kuner, Matthew C. A1 - Li, Bryant A1 - Linn, Xavier A1 - McDermott, Matthew J. A1 - Mohanakrishnan, Rohith Srinivaas A1 - Naik, Aakash A. A1 - Neaton, Jeffrey B. A1 - Parmar, Shehan M. A1 - Persson, Kristin A. A1 - Petretto, Guido A1 - Purcell, Thomas A. R. A1 - Ricci, Francesco A1 - Rich, Benjamin A1 - Riebesell, Janosh A1 - Rignanese, Gian-Marco A1 - Rosen, Andrew S. A1 - Scheffler, Matthias A1 - Schmidt, Jonathan A1 - Shen, Jimmy-Xuan A1 - Sobolev, Andrei A1 - Sundararaman, Ravishankar A1 - Tezak, Cooper A1 - Trinquet, Victor A1 - Varley, Joel B. A1 - Vigil-Fowler, Derek A1 - Wang, Duo A1 - Waroquiers, David A1 - Wen, Mingjian A1 - Yang, Han A1 - Zheng, Hui A1 - Zheng, Jiongzhi A1 - Zhu, Zhuoying A1 - Jain, Anubhav T1 - Correction: Atomate2: Modular workflows for materials science N2 - Correction for “Atomate2: modular workflows for materials science” by Alex M. Ganose et al., Digital Discovery, 2025, 4, 1944–1973, https://doi.org/10.1039/D5DD00019J. PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-640297 DO - https://doi.org/10.1039/d5dd90036k SN - 2635-098X SP - 1 EP - 2 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-64029 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Chowdhary, S. A1 - Schmidt, R. F. A1 - Sahoo, A. K. A1 - tom Dieck, T. A1 - Hohmann, T. A1 - Schade, B. A1 - Brademann-Jock, Kerstin A1 - Thünemann, Andreas A1 - Netz, R. R. A1 - Gradzielski, M. A1 - Koksch, B. T1 - Rational design of amphiphilic fluorinated peptides: Evaluation of self-assembly properties and hydrogel formation N2 - Advanced peptide-based nanomaterials composed of self-assembling peptides (SAPs) are of emerging interest in pharmaceutical and biomedical applications. The introduction of fluorine into peptides, in fact, offers unique opportunities to tune their biophysical properties and intermolecular interactions. In particular, the degree of fluorination plays a crucial role in peptide engineering as it can be used to control the characteristics of fluorine-specific interactions and, thus, peptide conformation and self-assembly. Here, we designed and explored a series of amphipathic peptides by incorporating the fluorinated amino acids (2S)-4-monofluoroethylglycine (MfeGly), (2S)-4,4-difluoroethylglycine (DfeGly) and (2S)-4,4,4-trifluoroethylglycine (TfeGly) as hydrophobic components. This approach enabled studying the impact of fluorination on secondary structure formation and peptide self-assembly on a systematic basis. We show that the interplay between polarity and hydrophobicity, both induced differentially by varying degrees of side chain fluorination, does affect peptide folding significantly. A greater degree of fluorination promotes peptide fibrillation and subsequent formation of physical hydrogels in physiological conditions. Molecular simulations revealed the key role played by electrostatically driven intra-chain and inter-chain contact pairs that are modulated by side chain fluorination and give insights into the different self-organization behaviour of selected peptides. Our study provides a systematic report about the distinct features of fluorinated oligomeric peptides with potential applications as peptide-based biomaterials. KW - Small-angle X-ray scattering KW - SAXS KW - Amyloid PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-553504 DO - https://doi.org/10.1039/D2NR01648F SN - 2040-3364 VL - 14 IS - 28 SP - 10176 EP - 10189 PB - Royal Society of Chemistry AN - OPUS4-55350 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Knechtel, Sophie A1 - Schmidt, Simon A1 - Mishra, K. B. A1 - Wehrstedt, Klaus-Dieter T1 - Modellierung der Hauptbrandszenarien von flüssigem Wasserstoff (LH2) mittels CFD N2 - Die sichere Lagerung und der Transport von Flüssigwasserstoff (LH2) verlangen nach verlässlichen Abschätzungen möglicher Risiken durch Feuer oder Explosion. Aufgrund des breiten Explosionsbereichs (4 Vol.-% - 74 Vol.-%) reagiert Wasserstoff sehr schnell und produziert hohe Flammentemperaturen. Da Wasserstoffflammen ruß- bzw. farblos sind, ist Wärmestrahlung im Fernfeld kein Risikofaktor. Allerdings stellen die hohe lokale Wärmestrahlung und die nicht sichtbaren Flammen eine Gefahr für Menschen und Infrastruktur in der Nähe dar. Es ist daher notwendig die Gefahren von LH2-Feuern sorgfältig zu bewerten. Einerseits sind experimentelle Untersuchungen verschiedener Szenarien teuer, andererseits können sie teilweise auch praktisch nicht durchführbar sein. Numerische Simulationen dieser Szenarien können ein Ausweg aus diesem Problem sein. In der vorliegenden Arbeit wird ein solcher Ansatz genutzt, um große Brandszenarien mit LH2 mittels CFD (Computational Fluid Dynamics) zu modellieren und so die notwendigen Sicherheitsabstände abzuschätzen. Der Fokus liegt dabei auf der Simulation von Jet- und Pool-Feuerszenarien mit einem kommerziellen CFD-Code (Ansys CFX). Die benötigten geometrischen Modelle werden für Jet- und Pool-Feuer erstellt und mit den nötigen Randbedingungen implementiert. Wichtige Submodelle für chemische Reaktionen (Einschritt- und detaillierte Modelle), Verbrennung (Eddy-Dissipation- und Flamelet-Modell) und Strahlung (Discrete-Transfer-Modell) werden genutzt. Die maximal simulierten Flammentemperaturen liegen bei ~2100 K für Jet-Feuer und ~2300 K für Pool-Feuer. Um Aussagen zu thermischen Sicherheitsabständen zu treffen, wurden die Spezifischen Ausstrahlungen (SEP) ermittelt und anschließend entsprechende Positionsfaktoren gewählt, um verlässliche Sicherheitsabstände zu berechnen. Je nach Bedarf können CFD-Modelle sowohl für qualitative als auch für quantitative Risikobewertungen von LH2-Großbränden genutzt werden. T2 - 12. Fachtagung Anlagen-, Arbeits- und Umweltsicherheit CY - Köthen, Germany DA - 05.11.2015 KW - Flüssigwasserstoff KW - Großbrand KW - Poolfeuer KW - Jet-Feuer KW - CFD KW - Sicherheitsabstand PY - 2015 SN - 978-3-86011-091-1 SP - Paper P-11, 1 EP - 8 AN - OPUS4-34827 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bachmann, H. J. A1 - Bucheli, T. D. A1 - Dieguez-Alonso, A. A1 - Fabbri, D. A1 - Knicker, H. A1 - Schmidt, H.-P. A1 - Ulbricht, A. A1 - Becker, Roland A1 - Buscaroli, A. A1 - Buerge, D. A1 - Cross, A. A1 - Dickinson, D. A1 - Enders, A. A1 - Esteves, V.I. A1 - Evangelou, M. W. H. A1 - Fellet, G. A1 - Friedrich, K. A1 - Gasco Guerrero, G. A1 - Glaser, B. A1 - Hanke, U. M. A1 - Hanley, K. A1 - Hilber, I. A1 - Kalderis, D. A1 - Leifeld, J. A1 - Masek, O. A1 - Mumme, J. A1 - Paneque Carmona, M. A1 - Calvelo Pereira, R. A1 - Rees, F. A1 - Rombola, A. G. A1 - de la Rosa, J. M. A1 - Sakrabani, R. A1 - Sohi, S. A1 - Soja, G. A1 - Valagussa, M. A1 - Verheijen, F. A1 - Zehetner, F. T1 - Towards the standardization of biochar analysis: the COST action TD1107 interlaboratory comparison N2 - Biochar produced by pyrolysis of organic residues is increasingly used for soil amendment and many other applications. However, analytical methods for its physical and chemical characterization are yet far from being specifically adapted, optimized, and standardized. Therefore, COST Action TD1107 conducted an interlaboratory comparison in which 22 laboratories from 12 countries analyzed three different types of biochar for 38 physical–chemical parameters (macro- and microelements, heavy metals, polycyclic aromatic hydrocarbons, pH, electrical conductivity, and specific surface area) with their preferential methods. The data were evaluated in detail using professional interlaboratory testing software. Whereas intralaboratory repeatability was generally good or at least acceptable, interlaboratory reproducibility was mostly not (20% < mean reproducibility standard deviation < 460%). This paper contributes to better comparability of biochar data published already and provides recommendations to improve and harmonize specific methods for biochar analysis in the future. KW - Biochar KW - Analysis KW - Standardization KW - Ring test KW - Interlaboratory comparison PY - 2016 DO - https://doi.org/10.1021/acs.jafc.5b05055 SN - 0021-8561 SN - 1520-5118 VL - 64 IS - 2 SP - 513 EP - 527 PB - American Chemical Society CY - Columbus, Ohio AN - OPUS4-35289 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Gupta, P. A1 - Karnaushenko, D. D. A1 - Becker, C. A1 - Okur, I. E. A1 - Melzer, Michael A1 - Özer, B. A1 - Schmidt, O. G. A1 - Karnaushenko, D. T1 - Large Scale Exchange Coupled Metallic Multilayers by Roll-to-Roll (R2R) Process for Advanced Printed Magnetoelectronics N2 - Till now application of printed magnetoelectronics is hindered by lack of large area exchange coupled metallic multilayers required to produce printable magneto-sensory inks. Large-scale roll-to-roll (R2R) fabrication process is an attractive approach owing to its capabilities for high volume, high throughput, and large area manufacturing. Precise and high performance R2R sputtering technology is developed to fabricate large area giant magnetoresistive (GMR) thin-films stacks that contain 30 metallic bilayers prepared by continuous R2R sputtering of Co and Cu sequential on a hundred meters long polyethylene terephthalate (PET) web. The R2R sputtered Co/Cu multilayer on a 0.2 × 100 m2 PET web exhibits a GMR ratio of ≈40% achieving the largest area exchange coupled room temperature magneto-sensitive system demonstrated to date. The prepared GMR thin-film is converted to magnetosensitive ink that enables printing of magnetic sensors with high performance in a cost-efficient way, which promotes integration with printed electronics. An average GMR ratio of ≈18% is obtained for 370 printed magnetic sensors. The realized precise R2R sputtering approach can also be extended to a wide range of hybrid thin-film material systems opening up a path for new functional inks applied with printing technologies. KW - Printed Electronics KW - Flexible Magnetic Sensors KW - Roll-to-Roll Processing KW - Functional Materials KW - Upscaling PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-552344 DO - https://doi.org/10.1002/admt.202200190 SN - 2365-709X SP - 1 EP - 11 PB - Wiley-VCH CY - Weinheim, Deutschland AN - OPUS4-55234 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Spallanzani, Roberta A1 - Koga, K. A1 - Cichy, S. A1 - Wiedenbeck, M. A1 - Schmidt, B. A1 - Oelze, Marcus A1 - Wilke, M. T1 - Lithium and boron difusivity and isotopic fractionation in hydrated rhyolitic melts N2 - Lithium and boron are trace components of magmas, released during exsolution of a gas phase during volcanic activity. In this study, we determine the difusivity and isotopic fractionation of Li and B in hydrous silicate melts. Two glasses were synthesized with the same rhyolitic composition (4.2 wt% water), having diferent Li and B contents; these were studied in difusion-couple experiments that were performed using an internally heated pressure vessel, operated at 300 MPa in the temperature range 700–1250 °C for durations from 0 s to 24 h. From this we determined activation energies for Li and B difusion of 57±4 kJ/mol and 152±15 kJ/mol with pre-exponential factors of 1.53 × 10–7 m2/s and 3.80× 10–8 m2 /s, respectively. Lithium isotopic fractionation during difusion gave β values between 0.15 and 0.20, whereas B showed no clear isotopic fractionation. Our Li difusivities and isotopic fractionation results difer somewhat from earlier published values, but overall confrm that Li difusivity increases with water content. Our results on B difusion show that similarly to Li, B mobility increases in the presence of water. By applying the Eyring relation, we confrm that B difusivity is limited by viscous fow in silicate melts. Our results on Li and B difusion present a new tool for understanding degassing-related processes, ofering a potential geospeedometer to measure volcanic ascent rates. KW - Hydrated silicate melts KW - Stable isotopes KW - Diffusion KW - Isotopic fractionation PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-554496 DO - https://doi.org/10.1007/s00410-022-01937-2 VL - 177 IS - 8 SP - 1 EP - 17 PB - Springer AN - OPUS4-55449 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schneider, M. A1 - Schlingmann, T. A1 - Schmidt, J. A1 - Bettge, Dirk A1 - Hilgenberg, Kai A1 - Binder, M. A1 - Klöden, B. T1 - A Round Robin Test To Investigate The Printing Quality Of PBF LB/M Processed AlSi10Mg N2 - When it comes to higher accuracies, new technologies and real applications in additive manufacturing, there is one topic which cannot be avoided: The material response on the chosen processing parameters and its agreement and correspondence with literature data of the wrought material grade counterpart. In industrial Additive Manufacturing (AM) standards in terms of printing parameters, protection gas atmospheres or powder handling instructions are not obligatory. Therefore, the question must be answered whether the AM process is reproducible and reliable over different printing companies. This was the motivation to realize a round robin test between 8 European printing companies and academic partners. The consortium had printed and tested fatigue and tensile testing bars under plant-specific conditions. A commonly used cast aluminum alloy, AlSi10Mg, was chosen as test material for the PBF-LB/M process. Differences of the results between the partners and the scatter itself were discussed in detail. T2 - World PM2022 CY - Lyon, France DA - 09.10.2022 KW - Additive manufacturing KW - AlSi10Mg KW - Laser powder bed fusion KW - Round robin KW - Reproducibility PY - 2022 AN - OPUS4-56303 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schneider, M. A1 - Schlingmann, T. A1 - Schmidt, J. A1 - Bettge, Dirk A1 - Hilgenberg, Kai A1 - Binder, M. A1 - Klöden, B. T1 - A Round Robin Test To Investigate The Printing Quality Of PBF-LB/M Processed AlSi10Mg N2 - When it comes to higher accuracies, new technologies and real applications in additive manufacturing, there is one topic which cannot be avoided: The material response on the chosen processing parameters and its agreement and correspondence with literature data of the wrought material grade counterpart. In industrial Additive Manufacturing (AM) standards in terms of printing parameters, protection gas atmospheres or powder handling instructions are not obligatory. Therefore, the question must be answered whether the AM process is reproducible and reliable over different printing companies. This was the motivation to realize a round robin test between 8 European printing companies and academic partners. The consortium had printed and tested fatigue and tensile testing bars under plant-specific conditions. A commonly used cast aluminum alloy, AlSi10Mg, was chosen as test material for the PBF-LB/M process. Differences of the results between the partners and the scatter itself were discussed in detail. T2 - World PM2022 CY - Lyon, France DA - 09.10.2022 KW - Additive manufacturing KW - Round robin KW - Reproducibility KW - Laser powder bed fusion KW - AlSi10Mg PY - 2022 SN - 978-1-899072-54-5 SP - 1 EP - 10 PB - European Powder Metallurgy Association (EPMA) AN - OPUS4-56304 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schneider, M. A1 - Bettge, Dirk A1 - Hilgenberg, Kai A1 - Binder, M. A1 - Dollmeier, K. A1 - Dreyer, M. A1 - Klöden, B. A1 - Schlingmann, T. A1 - Schmidt, J. T1 - Reproducibility and Scattering in Additive Manufacturing: Results from a Round Robin on PBF-LB/M AlSi10Mg Alloy T1 - Reproduzierbarkeit und Streuung bei der additiven Fertigung: Ergebnisse eines Ringversuchs mit einer PBF-LB/M AlSi10Mg-Legierung N2 - The round robin test investigated the reliability users can expect for AlSi10Mg additive manufactured specimens by laser powder bed fusion through examining powder quality, process parameter, microstructure defects, strength and fatigue. Besides for one outlier, expected static material properties could be found. Optical microstructure inspection was beneficial to determine true porosity and porosity types to explain the occurring scatter in properties. Fractographic analyses reveal that the fatigue crack propagation starts at the rough as-built surface for all specimens. Statistical analysis of the scatter in fatigue using statistical derived safety factors concludes that at a stress of 36.87 MPa the fatigue limit of 107 cycles could be reached for all specimen with a survival probability of 99.999 %. N2 - Im Rahmen eines Ringversuchs wurde durch die Untersuchung der Pulverqualität, der Prozessparameter, der Gefügefehler, der Festigkeit und der Ermüdung die Zuverlässigkeit bestimmt, die Nutzer von AlSi10Mg-Proben erwarten können, die mit pulverbettbasiertes Schmelzen mittels Laser (engl. Laser Powder Bed Fusion) gefertigt worden sind. Abgesehen von einem Ausreißer wurden die erwarteten statischen Materialeigenschaften erreicht. Eine optische Gefügeprüfung diente dazu, die tatsächliche Porosität und Arten von Porosität zu ermitteln, um die bei den Eigenschaften auftretende Streuung zu erklären. Fraktographische Unterschungen zeigen eine bei allen Proben von der rauen Oberfläche im As-built-Zustand ausgehende Ermüdungsrissausbreitung. Aus der statistischen Analyse der Streuung bezüglich der Ermüdung unter Anwendung von statistischen abgeleiteten Sicherheitsfaktoren geht hervor, dass alle Proben die Dauerfestigkeit von 107 Zyklen bei einer Spannung von 36,87 MPa mit einer Überlebenswahrscheinlichkeit von 99,999 % erreichten. KW - Additive manufacturing KW - Reproducibility KW - Reliability PY - 2022 DO - https://doi.org/10.1515/pm-2022-1018 SN - 2195-8599 VL - 59 IS - 10 SP - 580 EP - 614 PB - De Gruyter AN - OPUS4-55935 LA - mul AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zweigle, J. A1 - Schmidt, A. A1 - Bugsel, B. A1 - Vogel, Christian A1 - Simon, Fabian A1 - Zwiener, C. T1 - Perfluoroalkyl acid precursor or weakly fluorinated organic compound? A proof of concept for oxidative fractionation of PFAS and organofluorines N2 - Organofluorine mass balance approaches are increasingly applied to investigate the occurrence of per- and polyfluoroalkyl substances (PFAS) and other organofluorines in environmental samples more comprehensively. Usually, complex samples prevent the identification and quantification of every fluorine-containing molecule. Consequently, large unidentified fractions between fluorine sum parameters such as extractable organic fluorine (EOF) and the sum of quantified analytes are frequently reported. We propose using oxidative conversion to separate (unidentified) weakly fluorinated compounds (e.g., pesticides, pharmaceuticals) from PFAA-precursors (perfluoroalkyl chain lengths ≥ C6). We show with three organofluorine model substances (flufenamic acid, diflufenican, pantoprazole) that CF3-groups or aromatic fluorine can be quantitatively converted to inorganic fluoride and trifluoroacetic acid (TFA) by applying PhotoTOP oxidation (UV/TiO2). The principle of fluorine separation in mixtures is demonstrated by the oxidation of the three weakly fluorinated compounds together with the PFAA-precursor 6:2/6:2 fluorotelomer mercaptoalkyl phosphate diester (FTMAP). After oxidation, the products F− and TFA were separated from PFCAs ( C4) by SPE, and the fractions were analyzed individually. Closed mass balances both with and without the addition of organic matrix were achieved. Eventually, the fluorine balance was verified by total fluorine measurements with combustion ion chromatography (CIC). The proposed methods should be considered a proof of concept to potentially explain unidentified fractions of the EOF, especially if compounds with low fluorine content such as pesticides, pharmaceuticals, and their transformation products contribute largely to the EOF. Future studies are needed to show the applicability to the complexity of environmental samples. Graphical Abstract KW - Combustion Ion Chromatography KW - Per- and Polyfluoroalkyl substances (PFAS) PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-613429 DO - https://doi.org/10.1007/s00216-024-05590-5 SP - 1 EP - 10 PB - Springer Science and Business Media LLC AN - OPUS4-61342 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schmidt, Birgit Angelika A1 - Pentzien, Simone A1 - Conradi, Andrea A1 - Krüger, Jörg A1 - Roth, C. A1 - Beier, O. A1 - Hartmann, A. A1 - Grünler, B. T1 - Decontamination of biocidal loaded wooden artworks by means of laser and plasma processing N2 - Many wooden artworks are contaminated by DDT (dichlorodiphenyltrichloroethane) as a result of a surface treatment by means of the liquid preservative Hylotox-59©. It was used until the end of the 1980s. DDT crystal structures are formed on the wood surfaces by the "blooming" of chlorine compounds. In addition to an aesthetic disturbance, it is assumed that DDT represents a health risk. Even decades after applying, the toxins in the wood preservatives are still detectable because they are of low volatility in many wood samples. Contaminated waste wood with natural biocide ageing, gilded and wood carved elements of an old picture frame and wooden samples with paint layers were provided by the Schlossmuseum Sondershausen. Non-contact procedures using laser and plasma appear reasonable to remove the DDT crystals. During the experiments, health and safety issues for the operator have to be taken into account. The removal of DDT was evaluated employing femtosecond and nanosecond laser radiation and cold atmospheric plasma techniques with different working gases (air, nitrogen, and argon). Before laser application, a chlorine measurement representing the DDT density on the wooden surface is done by X-ray fluorescence (XRF) analysis as reference. After laser processing, the XRF analysis is used again at the same surface position to determine the depletion rate. Additionally, a documentation and characterization of the sample surface is performed before and after laser and plasma treatment using optical microscopy (OM). For plasma processing with various systems a chlorine measurement is done by gas chromatographic-mass spectrometry (GCMS) analysis. T2 - 11th Conference on Lasers in the Conservation of Artworks CY - Kraków, Poland DA - 20.09.2016 KW - Decontamination KW - DDT KW - Wooden artworks KW - Femtosecond laser KW - Cold atmospheric pressure plasma PY - 2017 SN - 978-83-231-3875-4 DO - https://doi.org/10.12775/3875-4.17 SP - 241 EP - 251 PB - NCU Press CY - Toruń AN - OPUS4-43526 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hoyer, C. A1 - Pfütze, C. A1 - Plarre, Rüdiger A1 - Trommler, U. A1 - Steinbach, S. A1 - Klutzny, Kerstin A1 - Holzer, F. A1 - Rabe, C. A1 - Höhlig, B. A1 - Schmidt, S. A1 - Roland, U. T1 - Chemical-free pest control by dielectric heating with radio waves and microwaves: Thermal effects N2 - Thermal pest control with hot air is widely accepted as an alternative to chemical methods. However, it requires relatively long treatment times owing to the low thermal conductivity of wood. Direct dielectric heating that applies radio waves or microwaves has the advantage of more homogeneous heating. However, Sound experimental data on this technique are currently rare. Therefore, the thermal treatment of wood-destroying insects with radio waves and microwaves was studied with two model pests, Anobium punctatum and Hylotrupes bajulus, and with Tenebrio molitor as a reference. The secure elimination of pests was achieved, and the corresponding treatment time was in the range of a few minutes. Temperature profiles were more homogeneous when applying radio waves. KW - Dielectric heating KW - Microwaves KW - Pest control KW - Radio waves KW - Wood protection PY - 2018 DO - https://doi.org/10.1002/ceat.201600712 SN - 1521-4125 SN - 0930-7516 VL - 41 IS - 1 SP - 108 EP - 115 PB - Wiley-VCH CY - Weinheim AN - OPUS4-43527 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Eisenreich, F. A1 - Kathan, M. A1 - Dallmann, A. A1 - Ihrig, S. P. A1 - Schwaar, Timm A1 - Schmidt, B. M. A1 - Hecht, S. T1 - A photoswitchable catalyst system for remote-controlled (co)polymerization in situ N2 - The fundamental properties of a polymeric material are ultimately governed by its structure, which mainly relies on monomercomposition and connection, topology, chain length, and polydispersity. Thus far, these structural characteristics are typicallyset ex situ by the specific polymerization procedure, eventually limiting the future design space for the creation of moresophisticated polymers. Herein, we report on a single photoswitchable catalyst system, which enables in situ remote controlover the ring-opening polymerization of l-lactide and further allows regulation of the incorporation of trimethylene carbonateand δ -valerolactone monomers in copolymerizations. By implementing a phenol moiety into a diarylethene-type structure,we exploit light-induced keto–enol tautomerism to switch the hydrogen-bonding-mediated monomer activation reversiblyON and OFF. This general and versatile principle allows for exquisite external modulation of ground-state catalysis of a livingpolymerization process in a closed system by ultraviolet and visible light and should thereby facilitate the generation of newpolymer structures. KW - Polymers PY - 2018 DO - https://doi.org/10.1038/s41929-018-0091-8 SN - 2520-1158 VL - 1 IS - 7 SP - 516 EP - 522 PB - Nature CY - London AN - OPUS4-45407 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hoyer, C. A1 - Pfütze, C. A1 - Plarre, Rüdiger A1 - Trommler, U. A1 - Steinbach, S. A1 - Klutzny, Kerstin A1 - Holzer, F. A1 - Rabe, C. A1 - Höhlig, B. A1 - Kopinke, F.-D. A1 - Schmidt, D. A1 - Roland, U. T1 - Chemikalienfreie Bekämpfung von Holzschädlingen durch dielektrische Erwärmung mit Radiowellen und Mikrowellen N2 - Die thermische Bekämpfung von Holzschädlingen erfordert wegen der geringen Wärmeleitfähigkeit von Holz lange Behandlungszeiten und kann zur Rissbildung führen. Hier wurde die thermische Behandlung mittels Radio- und Mikrowellen untersucht. Die direkte, dielektrische Erwärmung hat den Vorteil einer größeren Homogenität der Aufheizung. Die mit Radiowellen erzielten Temperaturprofile waren homogener als die mit Mikrowellen realisierten. Untersuchungen zeigten, dass die Abtötung nicht auf die direkte Einwirkung von elektromagnetischen Feldern, sondern auf die Temperaturerhöhung zurückzuführen ist. N2 - Thermal pest control requires long treatment times due to the low thermal conductivity of wood and may lead to the formation of cracks. Here, the thermal treatment with radio waves as well as microwaves has been studied. The direct dielectric heating has the advantage of a good homogeneity. The obtained temperature profiles for radio waves were more homogeneous compared to microwaves. Detailed studies showed that elimination of pests was not related to the application of the electromagnetic field itself, but due to the temperature increase. KW - Dielektrische Erwärmung KW - Holzschutz KW - Mikrowellen KW - Radiowellen KW - Bekämpfung KW - Insekten KW - Dielectric heating KW - Microwaves KW - Pest control KW - Radio waves PY - 2014 DO - https://doi.org/10.1002/cite.201300091 SN - 0009-286X SN - 1522-2640 VL - 86 IS - 8 SP - 1187 EP - 1197 PB - Wiley-VCH Verl. CY - Weinheim AN - OPUS4-31301 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Jakubowski, Norbert A1 - Schmidt, B. A1 - Sötebier, C. A1 - Pergantis, S. A1 - Shigeta, K. T1 - Single particle and single cell ICP-MS N2 - ICP-MS is a well-established analytical method which excels by high accuracy, high dynamic range and extremely low limits of detection for most metals. Furthermore ICP-MS offers a very high multi-element coverage so that many elements of the periodic table can be detected simultaneously. In this series of lectures, we want to focus on the historical developments, fundamentals, instrumentation and novel applications of ICP-MS in the life and material sciences. KW - Single particle ICP-MS KW - Single cell ICP-MS PY - 2017 AN - OPUS4-40952 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Fischer, C. A1 - Wu, J. A1 - Meyer, U. A1 - Kong, B. A1 - Schmidt, Martin A1 - Wuttke, M. A1 - Drebenstedt, C. A1 - Barth, Uli A1 - Rüter, H. T1 - Eight years of successful bilateral cooperation: Milestones of sino-german research T2 - 2nd International conference on coal fire research (ICCFR2) CY - Berlin, Germany DA - 2010-05-19 KW - Underground coal fires KW - Sino-german cooperation PY - 2010 SN - 978-3-86012-397-3 IS - Introduction SP - 3 EP - 18 AN - OPUS4-21460 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - RPRT A1 - Ebert, H.-P. A1 - Reichenauer, G. A1 - Brandt, R. A1 - Braxmeier, S. A1 - Bauer, T. A1 - Tamme, R. A1 - Langer, W. A1 - Hudler, B. A1 - Christ, M. A1 - Sextl, G. A1 - Müller, G. A1 - Helbig, U. A1 - Houbertz, R. A1 - Voigt, W. A1 - Schmidt, H. A1 - Zehl, T. A1 - Mach, Reinhard A1 - Maneck, Heinz-Eberhard A1 - Meyer-Plath, Asmus A1 - Oleszak, Franz A1 - Keuper, M. A1 - Reisert, M. A1 - Burkhardt, H. A1 - Günther, E. A1 - Mehling, H. T1 - Netzwerk zur Überwindung grundlegender Probleme bei der Entwicklung hocheffizienter Latentwärmespeicher auf Basis anorganischer Speichermaterialien KW - Latentwärmespeicher KW - Materialforschung KW - Plasmaverfahren KW - Graphit PY - 2008 SN - 978-3-00-024699-9 SP - 1 EP - 217 CY - Würzburg AN - OPUS4-18273 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schmidt, R. A1 - Weigl, B. A1 - Sommer, K. A1 - Beck, Uwe A1 - Gamer, Nadja A1 - Weise, Matthias A1 - Reiners, Georg T1 - Werkstoffoberflächen - Haftung und Reinigung KW - Haftung KW - Reinigung KW - Steriltechnik PY - 2003 SN - 0946-7726 SN - 1619-8662 VL - 48 IS - 1-2 SP - 52 EP - 53 PB - GIT-Verlag CY - Darmstadt AN - OPUS4-2385 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schmidt, R. A1 - Beck, Uwe A1 - Weigl, B. A1 - Gamer, Nadja A1 - Reiners, Georg A1 - Sommer, K. T1 - Topografische Charakterisierung von Oberflächen im steriltechnischen Anlagenbau PY - 2003 SN - 0009-286X SN - 1522-2640 PB - Wiley-VCH Verl. CY - Weinheim AN - OPUS4-2142 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schmidt, R. A1 - Weigl, B. A1 - Sommer, K. A1 - Beck, Uwe A1 - Gamer, Nadja A1 - Weise, Matthias A1 - Reiners, Georg T1 - Werkstoffoberflächen - Haftung und Reinigung KW - Steriltechnik KW - Haftung KW - Reinigung PY - 2003 SN - 1617-8378 VL - 1 SP - 15 EP - 16 PB - GIT Verl. CY - Darmstadt AN - OPUS4-2648 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schmidt, R. A1 - Beck, Uwe A1 - Weigl, B. A1 - Gamer, Nadja A1 - Reiners, Georg A1 - Sommer, K. T1 - Topographische Charakterisierung von Oberflächen im steriltechnischen Anlagenbau PY - 2003 SN - 0009-286X SN - 1522-2640 VL - 75 IS - 4 SP - 428 EP - 431 PB - Wiley-VCH Verl. CY - Weinheim AN - OPUS4-2557 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Roland, U. A1 - Trommler, U. A1 - Hoyer, C. A1 - Pfütze, C. A1 - Plarre, Rüdiger A1 - Rabe, C. A1 - Höhlig, B. A1 - Holzer, F. A1 - Kraus, M. A1 - Schmidt, D. A1 - Kopinke, F.-D. T1 - Radio-frequency heating for pest control, decontamination and drying of timber and masonry N2 - A number of very relevant processes for protection and reconstruction of buildings can be supported by controlled heating: elimination of pests without using hazardous Chemicals, drying and decontamination of timber and many other building materials. For this purpose, radio-frequency (RF) dielectric heating is an advantageous Option because the materials and structures can be heated directly by energy absorption in the volume, homogeneously and, if required, relatively fast. Compared to microwaves, the penetration depths are usually much larger and the flexibility with respect to different materials is wider. Namely, heating can also be realized for dry materials because the dielectric loss is as not closely related to the presence of water as for microwave applications. T2 - 14th International conference on microwave and high frequency heating CY - Nottingham, UK DA - 16.09.2013 KW - Radio-frequency heating KW - Drying KW - Decontamination KW - Pest control KW - Timber KW - Masonry PY - 2013 SN - 978-0-85358-293-9 SP - 112 EP - 115 AN - OPUS4-29269 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Beck, Uwe A1 - Reiners, Georg A1 - Gamer, Nadja A1 - Schmidt, S. A1 - Weigl, B. ED - Bräuer, G. T1 - Material- and Topography-Related Surface Features of Components for Food Production Facilities - Contamination Adhesion, and Cleaning of Species T2 - 8th International Conference on Plasma Surface Engineering (PSE) CY - Garmisch-Partenkirchen, Germany DA - 2002-09-09 PY - 2002 SN - 0257-8972 VL - 174-175 SP - 56 PB - Elsevier CY - Amsterdam AN - OPUS4-1623 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Reiners, Georg A1 - Beck, Uwe A1 - Gamer, Nadja A1 - Schmidt, R. A1 - Weigl, B. ED - Beckmann, D. T1 - Topographische Charakterisierung von Oberflächen im steriltechnischen Anlagenbau T2 - 11. Heiligenstädter Kolloquium CY - Heiligenstadt, Deutschland DA - 2002-09-30 PY - 2003 SN - 3-00-011287-1 SP - 33 EP - 39 PB - Inst. für Bioprozess- und Analysenmesstechnik CY - Heiligenstadt AN - OPUS4-1738 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Sprachmann, J. A1 - Wachsmuth, T. A1 - Bhosale, M. A1 - Burmeister, D. A1 - Smales, Glen Jacob A1 - Schmidt, M. A1 - Kochovski, Z. A1 - Grabicki, N. A1 - Wessling, R. A1 - List-Kratochvil, E. J. W. A1 - Esser, B. A1 - Dumele, O. T1 - Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes N2 - Despite their inherent instability, 4n π systems have recently received significant attention due to their unique optical and electronic properties. In dibenzopentalene (DBP), benzanellation stabilizes the highly antiaromatic pentalene core, without compromising its amphoteric redox behavior or small HOMO−LUMO energy gap. However, incorporating such molecules in organic devices as discrete small molecules or amorphous polymers can limit the performance (e.g., due to solubility in the battery electrolyte solution or low internal surface area). Covalent organic frameworks (COFs), on the contrary, are highly ordered, porous, and crystalline materials that can provide a platform to align molecules with specific properties in a well-defined, ordered environment. We synthesized the first antiaromatic framework materials and obtained a series of three highly crystalline and porous COFs based on DBP. Potential applications of such antiaromatic bulk materials were explored: COF films show a conductivity of 4 × 10−8 S cm−1 upon doping and exhibit photoconductivity upon irradiation with visible light. Application as positive electrode materials in Li-organic batteries demonstrates a significant enhancement of performance when the antiaromaticity of the DBP unit in the COF is exploited in its redox activity with a discharge capacity of 26 mA h g−1 at a potential of 3.9 V vs. Li/Li+ . This work showcases antiaromaticity as a new design principle for functional framework materials. KW - SAXS KW - MOUSE KW - Covalent Organic Frameworks KW - Batteries PY - 2023 DO - https://doi.org/10.1021/jacs.2c10501 SP - 1 EP - 12 PB - ACS Publications AN - OPUS4-56958 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Pott, U. A1 - Crasselt, Claudia A1 - Fobbe, N. A1 - Haist, M. A1 - Heinemann, M. A1 - Hellmann, S. A1 - Ivanov, D. A1 - Jakob, C. A1 - Jansen, D. A1 - Lei, L. A1 - Li, R. A1 - Link, J. A1 - Lowke, D. A1 - Mechtcherine, V. A1 - Neubauer, J. A1 - Nicia, D. A1 - Plank, J. A1 - Reißig, S. A1 - Schäfer, T. A1 - Schilde, C. A1 - Schmidt, Wolfram A1 - Schröfl, C. A1 - Sowoidnich, T. A1 - Strybny, B. A1 - Ukrainczyk, N. A1 - Wolf, J. A1 - Xiao, P. A1 - Stephan, D. T1 - Characterization data of reference materials used for phase II of the priority program DFG SPP 2005 “Opus Fluidum Futurum –Rheology of reactive, multiscale, multiphase construction materials” N2 - A thorough characterization of base materials is the prereq- uisite for further research. In this paper, the characterization data of the reference materials (CEM I 42.5 R, limestone pow- der, calcined clay and a mixture of these three components) used in the second funding phase of the priority program 2005 of the German Research Foundation (DFG SPP 2005) are presented under the aspects of chemical and min- eralogical composition as well as physical and chemical properties. The data were collected based on tests performed by up to eleven research groups involved in this cooperative program. KW - Portland cement KW - Limestone powder KW - Calcined clay KW - Sustainable cement KW - DFG SPP 2005 PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-569913 DO - https://doi.org/10.1016/j.dib.2023.108902 VL - 47 SP - 1 EP - 19 PB - Elsevier AN - OPUS4-56991 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bugel, S. A1 - Hahnel, M. A1 - Kunde, T. A1 - de Sousa Amadeu, Nader A1 - Sun, Y. A1 - Spieß, A. A1 - Beglau, T. H. Y. A1 - Janiak, C. A1 - Schmidt, B. M. T1 - Synthesis and Characterization of a Crystalline Imine-Based Covalent Organic Framework with Triazine Node and Biphenyl Linker and Its Fluorinated Derivate for CO2/CH4 Separation N2 - A catalyst-free Schiff base reaction was applied to synthesize two imine-linked covalent organic frameworks (COFs). The condensation reaction of 1,3,5-tris-(4-aminophenyl)triazine (TAPT) with 4,4′-biphenyldicarboxaldehyde led to the structure of HHU-COF-1 (HHU = Heinrich-Heine University). The fluorinated analog HHU-COF-2 was obtained with 2,2′,3,3′,5,5′,6,6′-octafluoro-4,4′-biphenyldicarboxaldehyde. Solid-state NMR, infrared spectroscopy, X-ray photoelectron spectroscopy, and elemental analysis confirmed the successful formation of the two network structures. The crystalline materials are characterized by high Brunauer–Emmett–Teller surface areas of 2352 m2/g for HHU-COF-1 and 1356 m2/g for HHU-COF-2. The products of a larger-scale synthesis were applied to prepare mixed-matrix membranes (MMMs) with the polymer Matrimid. CO2/CH4 permeation tests revealed a moderate increase in CO2 permeability at constant selectivity for HHU-COF-1 as a dispersed phase, whereas application of the fluorinated COF led to a CO2/CH4 selectivity increase from 42 for the pure Matrimid membrane to 51 for 8 wt% of HHU-COF-2 and a permeability increase from 6.8 to 13.0 Barrer for the 24 wt% MMM. KW - MOF KW - Filter PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-547632 DO - https://doi.org/10.3390/ma15082807 SN - 1996-1944 VL - 15 IS - 8 SP - 1 EP - 18 PB - MDPI AN - OPUS4-54763 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Gili, A. A1 - Bischoff, B. A1 - Simon, U. A1 - Schmidt, Franziska A1 - Kober, D. A1 - Görke, O. A1 - Bekheet, M. A1 - Gurlo, A. T1 - Ceria-based dual-phase membranes for high-temperature Carbon dioxide separation: Effect of iron doping and pore generation with MgO template N2 - Dual-phase membranes for high-temperature carbon dioxide Separation have emerged as promising technology to mitigate anthropogenic greenhouse gases emissions, especially as a pre- and post-combustion separation technique in coal burning power plants. To implement These membranes industrially, the carbon dioxide permeability must be improved. In this study, Ce_(0.8) Sm_(0.2) O_(2-d) (SDC) and Ce_(0.8)Sm_(0.19)Fe_(0.01)O_(2-d) (FSDC) ceramic powders were used to form the skeleton in dual-Phase membranes. The use of MgO as an environmentally friendly pore generator allows control over the membrane porosity and microstructure in order to compare the effect of the membrane’s ceramic phase. The ceramic powders and the resulting membranes were characterized using ICP-OES, HSM, gravimetric analysis, SEM/EDX, and XRD, and the carbon dioxide flux density was quantified using a high-temperature membrane permeation setup. The carbon dioxide permeability slightly increases with the addition of iron in the FSDC membranes compared to the SDC membranes mainly due to the reported scavenging effect of iron with the siliceous impurities, with an additional potential contribution of an increased crystallite size due to viscous flow sintering. The increased permeability of the FSDC system and the proper microstructure control by MgO can be further extended to optimize carbon dioxide permeability in this membrane system. KW - Samarium doped ceria KW - SDC KW - FSDC KW - CO2 separation membranes KW - Scavenging effect of iron KW - Permeability PY - 2019 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-488612 DO - https://doi.org/10.3390/membranes9090108 SN - 2077-0375 VL - 9 IS - 9 SP - 108, 1 EP - 15 PB - MDPI AN - OPUS4-48861 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Strüder, L. A1 - Hartmann, R. A1 - Holl, P. A1 - Ihle, S. A1 - Huth, M. A1 - Schmidt, J. A1 - Tham, Ch. A1 - Kanngießer, B. A1 - Baumann, J. A1 - Renno, A. A1 - Grenzer, J. A1 - Radtke, Martin A1 - Abboud, A. A1 - Pietsch, U. A1 - Soltau, H. T1 - High Speed, High Resolution imaging spectrometers based on pnCCDs for XRF and XRD applications N2 - For many years pnCCDs have been well known as X-ray detectors for spectroscopic imaging in many fields of science: X-Ray Fluorescence analysis (XRF), X-ray Diffraction (XRD) with light sources in large accelerator facilities as well as with laboratory light sources or with X-rays from celestial sources in X-ray astronomy. A brief introduction in GEXRF (Grazing Emission XRF) measurements with a laboratory laser produced plasma source will be given, PIXE (Particle Induced X-ray Emission) measurements and D2XRF (Double Dispersive X-Ray Fluorescence) and Slicing experiments with pnCCDs coupled to polycapillary optics performed at the BESSY synchrotron will be shown. Energy-dispersive Laue diffraction with ultra-hard X-rays for the analysis of defects in metals will conclude the overview of spectroscopic X-ray imaging measurements in the field of structure and dynamics of matter. KW - PnCCD KW - Synchrotron KW - XRF PY - 2016 DO - https://doi.org/10.1017/S1431927616001355 VL - 22 IS - S3 SP - 100 EP - 101 AN - OPUS4-38884 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Poyraz, Ö. A1 - Schmidt, H. A1 - Seidel, K. A1 - Delißen, Friedmar A1 - Ader, C. A1 - Tenenboim, H. A1 - Goosmann, C. A1 - Laube, B. A1 - Thünemann, Andreas A1 - Zychlinsky, A. A1 - Baldus, M. A1 - Lange, A. A1 - Griesinger, C. A1 - Kolbe, M. T1 - Protein refolding is required for assembly of the type three secretion needle N2 - Pathogenic Gram-negative bacteria use a type three secretion system (TTSS) to deliver virulence factors into host cells. Although the order in which proteins incorporate into the growing TTSS is well described, the underlying assembly mechanisms are still unclear. Here we show that the TTSS needle protomer refolds spontaneously to extend the needle from the distal end. We developed a functional mutant of the needle protomer from Shigella flexneri and Salmonella typhimurium to study its assembly in vitro. We show that the protomer partially refolds from α-helix into β-strand conformation to form the TTSS needle. Reconstitution experiments show that needle growth does not require ATP. Thus, like the structurally related flagellar systems, the needle elongates by subunit polymerization at the distal end but requires protomer refolding. Our studies provide a starting point to understand the molecular assembly mechanisms and the structure of the TTSS at atomic level. PY - 2010 DO - https://doi.org/10.1038/nsmb.1822 SN - 1545-9993 SN - 1545-9985 VL - 17 SP - 788 EP - 792 PB - Nature Publ. Comp. CY - New York, NY, USA AN - OPUS4-21726 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Raute, J. A1 - Schmidt, J. A1 - Bhadeliya, A. A1 - Rehmer, B. A1 - Olbricht, J. A1 - Jokisch, T. A1 - Biegler, M. A1 - Rethmeier, M. T1 - Investigation on seam quality and fatigue crack propagation in electron beam welded additive manufactured Inconel 939 N2 - Laser powder bed fusion of metals (PBF-LB/M) offers great potential for the production of new and spare parts for stationary gas turbines made of nickel superalloys such as Inconel 939 (IN939). In order to enable integration into existing assemblies and overcome design limitations, the additive manufacturing process chain must be expanded by suitable joining techniques. This study compares the electron beam welding of cast IN939 sheets and sheets produced additively using PBF-LB/M. The investigation focuses on the achievable seam quality with regard to geometric irregularities and internal defects in the form of liquation cracks on the microscale in the heat-affected zone. The evaluation of the welded samples shows no differences in the formation of the seam shape between the additively manufactured material and the cast material. For both materials, the highest quality category for beam-welded seams according to DIN EN ISO 13,919–1 was achieved at high welding speeds of 20 mm/s. Regardless of the manufacturing method, both materials show an increase in crack formation with increasing welding speed. However, due to its microstructure, the PBF-LB/M material exhibits significantly fewer microcracks overall. Final crack propagation tests on welded PBF-LB/M samples that were treated using HIP also show stable crack growth without sudden failure, which opens up potential for practical application. KW - Electron beam welding KW - Inconel 939 KW - PBF-LB/M KW - Liquation cracking KW - Fatigue crack propagation PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-657015 DO - https://doi.org/10.1016/j.jajp.2026.100389 SN - 2666-3309 VL - 13 SP - 1 EP - 10 PB - Elsevier B.V. AN - OPUS4-65701 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Eichelbaum, M. A1 - Kneipp, Janina A1 - Schmidt, B.E. A1 - Panne, Ulrich A1 - Rademann, K. T1 - SERS and Multiphoton-Induced Luminescence of Gold Micro- and Nanostructures Fabricated by NIR Femtosecond-Laser Irradiation KW - Gold KW - Luminescence KW - Multiphoton fabrication KW - Sol-gel processes KW - Surface-enhanced Raman scattering PY - 2008 DO - https://doi.org/10.1002/cphc.200800417 SN - 1439-4235 SN - 1439-7641 VL - 9 IS - 15 SP - 2163 EP - 2167 PB - Wiley-VCH Verl. CY - Weinheim AN - OPUS4-18233 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schmidt, Selina B. I. A1 - Täschner, Tom A1 - Nordholt, Niclas A1 - Schreiber, Frank T1 - Differential Selection for Survival and for Growth in Adaptive Laboratory Evolution Experiments With Benzalkonium Chloride N2 - Biocides are used to control microorganisms across different applications, but emerging resistance may pose risks for those applications. Resistance to biocides has commonly been studied using adaptive laboratory evolution (ALE) experiments with growth at subinhibitory concentrations linked to serial subculturing. It has been shown recently that Escherichia coli adapts to repeated lethal stress imposed by the biocide benzalkonium chloride (BAC) by increased survival (i.e., tolerance) and not by evolving the ability to grow at increased concentrations (i.e., resistance). Here, we investigate the contributions of evolution for tolerance as opposed to resistance for the outcome of ALE experiments with E. coli exposed to BAC. We find that BAC concentrations close to the half maximal effective concentration (EC50, 4.36 μg mL−1) show initial killing (~40%) before the population resumes growth. This indicates that cells face a two‐fold selection pressure: for increased survival and for increased growth. To disentangle the effects of both selection pressures, we conducted two ALE experiments: (i) one with initial killing and continued stress close to the EC50 during growth and (ii) another with initial killing and no stress during growth. Phenotypic characterization of adapted populations showed that growth at higher BAC concentrations was only selected for when BAC was present during growth. Whole genome sequencing revealed distinct differences in mutated genes across treatments. Treatments selecting for survival‐only led to mutations in genes for metabolic regulation (cyaA) and cellular structure (flagella fliJ), while treatments selecting for growth and survival led to mutations in genes related to stress response (hslO and tufA). Our results demonstrate that serial subculture ALE experiments with an antimicrobial at subinhibitory concentrations can select for increased growth and survival. This finding has implications for the design of ALE experiments to assess resistance risks of antimicrobials in different scenarios such as disinfection, preservation, and environmental pollution. KW - Antimicrobial resistance KW - Bacteria KW - Standardization KW - Biocides PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-615496 DO - https://doi.org/10.1111/eva.70017 VL - 17 IS - 10 SP - 1 EP - 11 PB - Wiley AN - OPUS4-61549 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schmidt, B.V.K.J. A1 - Fechler, N. A1 - Falkenhagen, Jana A1 - Lutz, J.-F. T1 - Controlled folding of synthetic polymer chains through the formation of positionable covalent bridges N2 - Covalent bridges play a crucial role in the folding process of sequence-defined biopolymers. This feature, however, has not been recreated in synthetic polymers because, apart from some simple regular arrangements (such as block co-polymers), these macromolecules generally do not exhibit a controlled primary structure—that is, it is difficult to predetermine precisely the sequence of their monomers. Herein, we introduce a versatile strategy for preparing foldable linear polymer chains. Well-defined polymers were synthesized by the atom transfer radical polymerization of styrene. The controlled addition of discrete amounts of protected maleimide at precise times during the synthesis enabled the formation of polystyrene chains that contained positionable reactive alkyne functions. Intramolecular reactions between these functions subsequently led to the formation of different types of covalently folded polymer chains. For example, tadpole (P-shaped), pseudocyclic (Q-shaped), bicyclic (8-shaped) and knotted (α-shaped) macromolecular origamis were prepared in a relatively straightforward manner. KW - Copolymerization KW - Chain folding KW - SEC KW - NMR KW - FT-IR KW - LAC KW - MALDI PY - 2011 DO - https://doi.org/10.1038/NCHEM.964 SN - 1755-4330 SN - 1755-4349 VL - 3 SP - 234 EP - 238 PB - Nature Publishing Group CY - London, UK AN - OPUS4-23888 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -