TY - JOUR A1 - Batatia, Ilyes A1 - Benner, Philipp A1 - Chiang, Yuan A1 - Elena, Alin M. A1 - Kovács, Dávid P. A1 - Riebesell, Janosh A1 - Advincula, Xavier R. A1 - Asta, Mark A1 - Avaylon, Matthew A1 - Baldwin, William J. A1 - Berger, Fabian A1 - Bernstein, Noam A1 - Bhowmik, Arghya A1 - Bigi, Filippo A1 - Blau, Samuel M. A1 - Cărare, Vlad A1 - Ceriotti, Michele A1 - Chong, Sanggyu A1 - Darby, James P. A1 - De, Sandip A1 - Della Pia, Flaviano A1 - Deringer, Volker L. A1 - Elijošius, Rokas A1 - El-Machachi, Zakariya A1 - Fako, Edvin A1 - Falcioni, Fabio A1 - Ferrari, Andrea C. A1 - Gardner, John L. A. A1 - Gawkowski, Mikołaj J. A1 - Genreith-Schriever, Annalena A1 - George, Janine A1 - Goodall, Rhys E. A. A1 - Grandel, Jonas A1 - Grey, Clare P. A1 - Grigorev, Petr A1 - Han, Shuang A1 - Handley, Will A1 - Heenen, Hendrik H. A1 - Hermansson, Kersti A1 - Ho, Cheuk Hin A1 - Hofmann, Stephan A1 - Holm, Christian A1 - Jaafar, Jad A1 - Jakob, Konstantin S. A1 - Jung, Hyunwook A1 - Kapil, Venkat A1 - Kaplan, Aaron D. A1 - Karimitari, Nima A1 - Naik, Aakash A. A1 - Csányi, Gábor T1 - A foundation model for atomistic materials chemistry N2 - Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. Over the last decade or so, machine-learned force fields have transformed atomistic modeling by enabling simulations of ab initio quality over unprecedented time and length scales. However, early machine-learning (ML) force fields have largely been limited by (i) the substantial computational and human effort required to develop and validate potentials for each particular system of interest and (ii) a general lack of transferability from one chemical system to the next. Here, we show that it is possible to create a general-purpose atomistic ML model, trained on a public dataset of moderate size, that is capable of running stable molecular dynamics for a wide range of molecules and materials. We demonstrate the power of the MACE-MP-0 model—and its qualitative and at times quantitative accuracy—on a diverse set of problems in the physical sciences, including properties of solids, liquids, gases, chemical reactions, interfaces, and even the dynamics of a small protein. The model can be applied out of the box as a starting or “foundation” model for any atomistic system of interest and, when desired, can be fine-tuned on just a handful of application-specific data points to reach ab initio accuracy. Establishing that a stable force-field model can cover almost all materials changes atomistic modeling in a fundamental way: experienced users obtain reliable results much faster, and beginners face a lower barrier to entry. Foundation models thus represent a step toward democratizing the revolution in atomic-scale modeling that has been brought about by ML force fields. KW - Materials Design KW - Thermal Conducitivity KW - Nanoparticles KW - Batteries PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-647829 DO - https://doi.org/10.1063/5.0297006 SN - 0021-9606 VL - 163 IS - 18 SP - 1 EP - 89 PB - AIP Publishing AN - OPUS4-64782 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Aliyah, K. A1 - Berger, A. A1 - Lazaridis, T. A1 - Appel, C. A1 - Prehal, C. A1 - Menzel, A. A1 - Guizar-Sicairos, M. A1 - Smales, Glen J. A1 - Pauw, Brian Richard A1 - Gasteiger, H. A. A1 - Gubler, L. A1 - Büchi, F. N. A1 - Eller, J. T1 - Impact of Microporous Layer Composition on the Water Content in the Membrane Electrode Assembly of Polymer Electrolyte Fuel Cells N2 - Polymer electrolyte fuel cells are paramount for future emission-free mobility. One of the vital challenges for prospering commercialization of PEFCs is water management in the cells. A microporous layer (MPL) is typically positioned between the gas Diffusion layer (GDL) and the catalyst layer (CL) to boost the cell performance and facilitate water management. In this study, three different MPLs were investigated, namely, carbon black-based MPLs with different PTFE binder contents (20 wt % PTFE as a base case and 40 wt % PTFE), as well as perforated MPLs with micron-sized pores coated on the same GDL- Substrate (Freudenberg H14). The water content in the membrane, catalyst layers (CL), and MPLs was explored using operando scanning small- and wide-angle X-ray scattering (S/WAXS). At Tcell = 80 °C, relative humidity = 100%, pabs = 3 bar, the MPL with larger pores exhibits slightly higher performance than the base case, while a considerably lower cathode CL and MPL saturation levels were observed for the MPL. In contrast, the MPL with higher amounts of PTFE binder shows lower performance than the base case, with considerably higher cathode CL and MPL saturation levels. 3D representations of how the pores could be filled in the cathode CLs were obtained from operando SAXS profiles using representative structure modeling for the different materials and operating conditions. KW - Polymer electrolyte fuel cell KW - Catalyst layer saturation KW - Microporous layer saturation KW - Membrane hydration KW - Small and wide-angle scattering KW - MOUSE KW - SAXS KW - X-ray scattering KW - Energy storage materials PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-656691 DO - https://doi.org/10.1021/acsami.5c22540 SN - 1944-8244 SP - 1 EP - 17 PB - American Chemical Society (ACS) AN - OPUS4-65669 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Berger, Anka A1 - Anca-Couce, A. A1 - Dieguez-Alonso, A. A1 - Zobel, N. A1 - Kienzl, N. A1 - Behrendt, F. T1 - Influence of heterogeneous secondary reactions during slow pyrolysis on char oxidation reactivity of woody biomass N2 - The influence of heterogeneous secondary reactions on char oxidation reactivity, which can take place during slow pyrolysis processes in a woody biomass particle, is analyzed in this study. To this end, the oxidative behavior of primary char produced in a thermobalance with initial wood masses of a few milligrams is compared to the behavior of char produced under conditions enhancing secondary reactions, i.e., large particle and bed sizes in fixed-bed reactors. The influence of the Maximum conversion temperature, heating rate, and catalytic effect of inorganics is also studied to compare the effect of each parameter. Results show that a significant reduction in reactivity takes place when char is produced under conditions enhancing These secondary reactions during pyrolysis. The effect is of similar order as the effect as a result of thermal annealing at 900 °C or the catalytic effect of alkali and alkaline earth metals. Therefore, the presence of heterogeneous secondary reactions during pyrolysis should be taken into account in studies addressing biomass char reactivity. Furthermore, it is shown that the reduction of reactivity as a result of secondary reactions is related to neither the loss of oxygen-containing functional groups nor the potential blocking of pores, specially micropores, resulting from the formation of this secondary char. The explanation may, therefore, lie on the deactivation or blocking of active sites by the secondary char. KW - Char conversion KW - Char reactivity KW - Pyrolysis KW - Woody biomass KW - Thermogravimetric analysis KW - TGA PY - 2017 DO - https://doi.org/10.1021/acs.energyfuels.6b02350 SN - 0887-0624 SN - 1520-5029 VL - 31 IS - 3 SP - 2335 EP - 2344 PB - ACS Publications AN - OPUS4-40189 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Müller-Mai, C.M. A1 - Berger, Georg A1 - Stiller, M. A1 - Gildenhaar, Renate A1 - Jörn, Daniela A1 - Ploska, Ute A1 - Houshmand, A. A1 - Bednarek, A. A1 - Koch, C. A1 - Knabe, C. T1 - Evaluation of degradable bone cements for percutaneous augmentation of bone defects KW - Bone defect KW - Bioactive bone cement KW - Calcium alkali orthophosphates KW - Histology KW - Histomorphometry KW - Knochendefekt KW - Bioaktiver Knochenzement KW - Calciumalkaliorthophosphat KW - Histologie KW - Histomorphometrie PY - 2010 DO - https://doi.org/10.1002/mawe.201000706 SN - 0933-5137 SN - 1521-4052 VL - 41 IS - 12 SP - 1040 EP - 1047 PB - Wiley-VCH Verl. CY - Weinheim AN - OPUS4-22891 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Marwede, M. A1 - Berger, Wolfgang A1 - Schlummer, M. A1 - Mäurer, A. A1 - Reller, A. T1 - Recycling paths for thin-film chalcogenide photovoltaic waste - current feasible processes N2 - Thin film chalcogenide photovoltaic technologies (CIGS, CdTe) make use of critical and toxic materials. Therefore a sound recycling of production waste and of end-of-life PV modules is essential to increase the availability of critical materials and to decrease the environmental impact of the products. Several processes to recover metals and semiconductors from thin-film PV modules have been developed, with some being operated at pilot scale. This paper presents an overview of proven recycling concepts. The approaches were divided into three steps: 'delamination of the modules', 'decoating of the substrate' and 'extraction and refining of the metals and semiconductors' to illustrate possible recycling paths. For each step feasible mechanical or chemical processes are presented and their advantages and drawbacks are described. The results show that recycling technologies for chalcogenide photovoltaic modules are sufficiently explored and commercially available. However, the responsibility to set up efficient collection and recycling systems is in the hands of the PV producers and must be supported by appropriate policies. KW - Chalcogenide photovoltaics KW - CdTe KW - CIGS KW - Recycling PY - 2013 DO - https://doi.org/10.1016/j.renene.2012.12.038 SN - 0960-1481 VL - 55 SP - 220 EP - 229 PB - Pergamon Press CY - Oxford [u.a.] AN - OPUS4-27690 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Glombitza, F. A1 - Berger, Wolfgang A1 - Kothe, E. A1 - Ondruschka, J. A1 - Pinka, J. A1 - Schippers, A. A1 - Willscher, S. A1 - Zehnsdorf, A. A1 - Brandl, H. ED - Schlömann, M. ED - Schippers, A. T1 - Rückstände aus Industrie und Umwelt - Aufbereitung mittels Geobiotechnologie? N2 - Um den Bedarf der Wirtschaft an Rohstoffen und Energie zu decken, werden ständig neue Rohstofflagerstätten erschlossen. Zusätzlich bemüht man sich darum, zumindest einen Teil der Rohstoffe wieder zu verwerten (Recycling). Der Erfolg hängt erheblich davon ab, wie gut es gelingt, die verschiedenen Stoffe voneinander zu trennen; diese Trennprozesse sind gegenwärtig immer noch unvollkommen. Dadurch fallen beim Recycling Reststoffe an, die noch erhebliche Mengen an Wertstoffen aufweisen. Besonders die Rückstände aus älteren Gewinnungstechnologien enthalten aus heutiger Sicht Konzentrationen, die zum Teil höher als in abbauwürdigen Erzen sind. Des-halb sieht die OECD die Erhöhung der Effizienz bei der Ressourcennutzung als eine der dringendsten Herausforderungen PY - 2013 SP - 23 EP - 28 AN - OPUS4-27948 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Driessens, F. C. M. A1 - De Maeyer, E. A. P. A1 - Fernández, E. A1 - Boltong, M. G. A1 - Berger, Georg A1 - Verbeeck, R. M. H. A1 - Ginebra, M. P. A1 - Planell, J. A. T1 - Amorphous calcium phosphate cements and their transformation into calcium deficient hydroxyapatite KW - Zement KW - Kalzium-Phosphat PY - 1996 VL - 9 SP - 231 EP - 234 AN - OPUS4-704 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Arndt, R.W. A1 - Grosse, C.U, A1 - Maehner, D. A1 - Niederleithinger, Ernst A1 - Taffe, A. A1 - Algernon, D. A1 - Berger, J. A1 - Kessler, S. A1 - Krueger, M. A1 - Kruschwitz, Sabine A1 - Ufermann-Wallmeier, D. A1 - Walther, A. T1 - Non-destructive testing in civil engineering: A memorandum for teaching at German-speaking universities N2 - This contribution summarizes actual developments and draft fundamental teaching topics in the field of nondestructive testing in civil engineering (NDT-CE). It is based on the first memorandum on teaching and research in the field of NDT-CE at German speaking universities and provides an overview of the academic education and highlights possible focuses, especially in teaching but also takes into account noteworthy developments and topics in research in the field of NDT-CE. Suggestions are given for the development and advancement of the teaching curricula in regards to a comprehensive and sound professional education of students in civil engineering and adjacent disciplines. T2 - NDT-CE 2022 CY - Zurich, Switzerland DA - 16.08.2022 KW - Curriculum KW - NDT-CE KW - University KW - Competencies PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-563269 UR - https://www.ndt.net/article/ndtce2022/paper/61547_manuscript.pdf SP - 1 EP - 10 PB - NDT.net AN - OPUS4-56326 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Driessens, F. C. M. A1 - Boltong, M. G. A1 - Fernández, E. A1 - Ginebra, M. P. A1 - Planell, J. A. A1 - Verbeeck, R. M. H. A1 - De Maeyer, E. A. P. A1 - Berger, Georg T1 - Amorphous calcium phosphate cements T2 - 5th World Biomaterials Congress CY - Toronto, Canada DA - 1996-05-29 KW - Kalzium Phosphat Zement, amorph. PY - 1996 VL - 2 SP - 346 CY - Toronto AN - OPUS4-673 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Knabe, C. A1 - Stiller, M. A1 - Kampschulte, M. A1 - Wilbig, Janka A1 - Peleska, B. A1 - Günster, Jens A1 - Gildenhaar, R. A1 - Berger, G. A1 - Rack, A. A1 - Linow, U. A1 - Heiland, M. A1 - Rendenbach, C. A1 - Koerdt, S. A1 - Steffen, C. A1 - Houshmand, A. A1 - Xiang-Tischhauser, L. A1 - Adel-Khattab, D. T1 - A tissue engineered 3D printed calcium alkali phosphate bioceramic bone graft enables vascularization and regeneration of critical-size discontinuity bony defects in vivo N2 - Recently, efforts towards the development of patient-specific 3D printed scaffolds for bone tissue engineering from bioactive ceramics have continuously intensified. For reconstruction of segmental defects after subtotal mandibulectomy a suitable tissue engineered bioceramic bone graft needs to be endowed with homogenously distributed osteoblasts in order to mimic the advantageous features of vascularized autologous fibula grafts, which represent the standard of care, contain osteogenic cells and are transplanted with the respective blood vessel. Consequently, inducing vascularization early on is pivotal for bone tissue engineering. The current study explored an advanced bone tissue engineering approach combining an advanced 3D printing technique for bioactive resorbable ceramic scaffolds with a perfusion cell culture technique for pre-colonization with mesenchymal stem cells, and with an intrinsic angiogenesis technique for regenerating critical size, segmental discontinuity defects in vivo applying a rat model. To this end, the effect of differing Si-CAOP (silica containing calcium alkali orthophosphate) scaffold microarchitecture arising from 3D powder bed printing (RP) or the Schwarzwalder Somers (SSM) replica fabrication technique on vascularization and bone regeneration was analyzed in vivo. In 80 rats 6-mm segmental discontinuity defects were created in the left femur. KW - Additive Manufacturing KW - Bio active ceramic KW - In-vivo KW - Alcium alkali phosphate PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-584555 DO - https://doi.org/10.3389/fbioe.2023.1221314 SN - 2296-4185 VL - 11 SP - 1 EP - 20 PB - Frontiers SA CY - Lausanne AN - OPUS4-58455 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Adel-Khattab, D. A1 - Giacomini, F. A1 - Gildenhaar, R. A1 - Berger, G. A1 - Gomes, Cynthia A1 - Linow, Ulf A1 - Hardt, M. A1 - Peleska, B. A1 - Günster, Jens A1 - Stiller, M. A1 - Houshmand, A. A1 - Ghaffar, K. A1 - Gamal, A. A1 - El-Mofty, M. A1 - Knabe, C. T1 - Development of a synthetic tissue engineered three- dimensional printed bioceramic-based bone graft with homogenously distributed osteoblasts and mineralizing bone matrix in vitro N2 - Over the last decade there have been increasing efforts to develop three-dimensional (3D) scaffolds for bone tissue Engineering from bioactive ceramics with 3D printing emerging as a promising technology. The overall objective of the present study was to generate a tissue engineered synthetic bone graft with homogenously distributed osteoblasts and mineralizing bone Matrix in vitro, thereby mimicking the advantageous properties of autogenous bone grafts and facilitating usage for reconstructing segmental discontinuity defects in vivo . To this end, 3D scaffolds were developed from a silica-containing calcium alkali orthophosphate, using, fi rst, a replica technique – the Schwartzwalder – Somers method – and, second, 3D printing, (i.e. rapid prototyping). The mechanical and physical scaffold properties and their potential to facilitate homogenous colonization by osteogenic cells and extracellular bone matrix formation throughout the porous scaffold architecture were examined. Osteoblastic cells were dynamically cultured for 7 days on both scaffold types with two different concentrations of 1.5 and 3 × 10⁹ cells/l. The amount of cells and bone matrix formed and osteogenic marker expression were evaluated using hard tissue histology, immunohistochemical and histomorphometric analysis. 3D-printed scaffolds (RPS) exhibited more micropores, greater compressive strength and silica release. RPS seeded with 3 × 10⁹ cells/l displayed greatest cell and extracellular Matrix formation, mineralization and osteocalcin expression. In conclusion, RPS displayed superior mechanical and biological properties and facilitated generating a tissue engineered synthetic bone graft in vitro, which mimics the advantageous properties of autogenous bone grafts, by containing homogenously distributed terminally differentiated osteoblasts and mineralizing bone matrix and therefore is suitable for subsequent in vivo implantation for regenerating segmental discontinuity bone defects. KW - Bone tissue engineering KW - Calcium alkali orthophosphate KW - Rapid prototyping KW - Scaffold KW - Mandible PY - 2017 DO - https://doi.org/10.1002/term.2362 SN - 1932-6254 SN - 1932-7005 VL - 12 IS - 1 SP - 44 EP - 58 PB - Wiley Online Library AN - OPUS4-40745 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Genga, R. M. A1 - Conze, S. A1 - Berger, L.M. A1 - Pötschke, J. A1 - Witte, Julien A1 - Schröpfer, D. A1 - Cermak, A. A1 - Zeman, P. A1 - Ngongo, S. A1 - Janse van Vuuren, A. T1 - Enhanced Fe and Ni bonded NbC Laser Surface Engineered based Hardmetals: Alternative Cutter Materials for Electric Vehicle Applications N2 - The efforts to substitute both tungsten carbide (WC) and cobalt (Co) has gained prominence in recent years due to the classification of Co as a carcinogen and the classification of Co and W as critical raw materials in the EU as well as within regulations of the U.S. National Toxicology Program. In this study, substitution of both WC and Co with advanced hardmetals consisting of NbC with Ni and Fe-based metal binders are investigated for their use of machining of metals used electric vehicle manufacturing. The developed NbC-Ni/Fe based hardmetals employ a Machining Property Led Tailored Design (MPLTD) approach. This reverse engineering strategy uses data from machining performance to guide the development of microstructural, mechanical, and behavioral properties. Four advanced NbC-based hardmetals were produced, two with Ni-based binders and two with Fe-based binders, along with two reference materials for comparison (WC-Co and straight NbC-12Ni). Hardmetals were characterized using field emission scanning electron microscopy (FE-SEM), annular dark-field scanning transmission electron microscopy (ADF-STEM), Vickers hardness, fracture toughness, and elastic moduli. Cutting tool inserts were manufactured from the developed hardmetals and enhanced using femto-second laser surface engineering. The inserts’ performance was evaluated through face milling tests on AZ31 automotive magnesium alloy, providing insights into their suitability for high-demand industrial applications. T2 - 21. Plansee Seminar CY - Reutte, Österreich DA - 01.06.2025 KW - Niobium carbide KW - Alternative binders KW - Alternative hard phases KW - Face milling KW - AZ31 magnesium alloy PY - 2025 VL - 2025 SP - 1 EP - 10 AN - OPUS4-65382 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ma, L. A1 - Feng, L. A1 - Hioki, A. A1 - Cho, K.H. A1 - Vogl, Jochen A1 - Berger, Achim A1 - Turk, G. A1 - Macleod, S. A1 - Labarraque, G. A1 - Tong, W.F. A1 - Schiel, D. A1 - Yafa, C. A1 - Valiente, L. A1 - Konopelko, L.A. A1 - Quetel, C. A1 - Vermaercke, P. A1 - Manzano, J.V.L. A1 - Linsky, M. A1 - Cortés, E. A1 - Tangpitayakul, S. A1 - Plangsangmas, L. A1 - Bergamaschi, L. A1 - Hearn, R. T1 - International comparison of the determination of the mass fraction of cadmium, chromium, mercury and lead in polypropylene: the Comité Consultatif pour la quantité de matière pilot study CCQM-P106 KW - Cadmium KW - Chromium KW - Mercury KW - Lead KW - Polypropylene KW - CCQM PY - 2010 DO - https://doi.org/10.1007/s00769-009-0574-z SN - 0949-1775 SN - 1432-0517 VL - 15 IS - 1 SP - 39 EP - 44 PB - Springer CY - Berlin AN - OPUS4-20787 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Lopez-Heredia, M.A. A1 - Gildenhaar, Renate A1 - Berger, Georg A1 - Linow, Ulf A1 - Wirth, Cynthia A1 - Günster, Jens A1 - Houshmand, A. A1 - Stiller, M. A1 - Knabe-Ducheyne, C. T1 - Effect of stressed and unstressed cell culture environments on the viability of MC3T3 cells with calcium phosphates T2 - ISACB-6 - International symposium on apatite and correlative biomaterials CY - Nantes, France DA - 2013-06-05 KW - Cell culture media KW - Fetal bovine serum KW - Stressed KW - Unstressed KW - Calcium alkaline orthophosphates PY - 2013 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-299387 DO - https://doi.org/10.4172/2090-5025.S1-002 SN - 2090-5017 SN - 2090-5025 N1 - Geburtsname von Wirth, Cynthia: Gomes, C. M. - Birth name of Wirth, Cynthia: Gomes, C. M. SP - 1 EP - 3(?) PB - Ashdin AN - OPUS4-29938 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ye, S. A1 - Loll, B. A1 - Berger, A. A1 - Mülow, Ulrike A1 - Alings, C. A1 - Wahl, M. A1 - Koksch, B. T1 - Fluorine teams up with water to restore inhibitor activity to mutant BPTI N2 - Introducing fluorine into molecules has a wide range of effects on their physicochemical properties, often desirable but in most cases unpredictable. The fluorine atom imparts the C–F bond with low polarizability and high polarity, and significantly affects the behavior of neighboring functional groups, in a covalent or noncovalent manner. Here, we report that fluorine, present in the form of a single fluoroalkyl amino acid side chain in the P1 position of the well-characterized serine-protease inhibitor BPTI, can fully restore inhibitor activity to a mutant that contains the corresponding hydrocarbon side chain at the same site. High resolution crystal structures were obtained for four BPTI variants in complex with bovine b-trypsin, revealing changes in the stoichiometry and dynamics of water molecules in the S1 subsite. These results demonstrate that the introduction of fluorine into a protein environment can result in “chemical complementation” that has a significantly favorable impact on protein–protein interactions. KW - serine-protease inhibitor KW - crystal structures KW - Peptide synthesis PY - 2015 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-358987 DO - https://doi.org/10.1039/C4SC03227F IS - 9 SP - 5246 EP - 5254 PB - Royal Society of Chemistry CY - Cambridge AN - OPUS4-35898 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Anca-Couce, A. A1 - Berger, Anka A1 - Zobel, N. T1 - How to determine consistent biomass pyrolysis kinetics in a parallel reaction scheme N2 - This paper discusses a method for determining the kinetics of biomass pyrolysis based on comparing isoconversional methods, such as the Kissinger and KAS methods, and least squares fitting in a parallel reaction scheme with three pseudo-components roughly representing cellulose, hemicellulose and lignin. The activation energies of the different pseudo-components reported in the literature vary widely. This variation could be reduced if care were taken to determine the kinetics of biomass pyrolysis: First, the reference experiments with pure cellulose are reproduced to validate the thermogravimetric analysis. Then, experiments are performed and analyzed with different heating rates and isoconversional methods are employed to verify the reliability of the experiments and to avoid selecting inappropriate reaction models in a fitting routine. KW - Kinetics KW - Biomass KW - Pyrolysis KW - Isoconversional KW - Fitting PY - 2014 DO - https://doi.org/10.1016/j.fuel.2014.01.014 SN - 0016-2361 VL - 123 SP - 230 EP - 240 PB - Elsevier Ltd. CY - Amsterdam AN - OPUS4-31176 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bernstein, A. A1 - Nöbel, D. A1 - Mayr, H.O. A1 - Göbel, F. A1 - Berger, Georg A1 - Ploska, Ute A1 - Gildenhaar, Renate A1 - Brandt, J. T1 - Inhibition of Mineralization by a Calcium Zirconium Phosphate Coating N2 - Bioactive ceramics used as coating materials combine the conductive properties of a bioceramic with the mechanical stability of the metal implant. We studied a calcium zirconium phosphate-containing coating material, FA-CZP [Ca5(PO4)3F, CaZr4(PO4)6], that is relatively insoluble in the biological milieu. The reaction of bone to this material was investigated histologically and histomorphometrically in an animal trial. Cylindrical Ti6Al4V specimens that had been coated with FA-CZP by plasma spraying were implanted in the femoral condyles of rabbits. The implants were left in place for 2, 4, 6, 12, and 14 weeks. FA-CZP led to impaired mineralization of the newly formed bone at the interface. Noncalcified osteoid was found throughout the whole study period. The layer seemed to become thicker with time. The mineralization disorder is evidently caused by zirconium ions. The presence of zirconium in the osteoid in contact with the implant was demonstrated by means of two different staining methods. KW - Mineralization KW - Toxicity KW - Coating(s) KW - Ceramic KW - Bone PY - 2008 DO - https://doi.org/10.1002/jbm.b.31037 SN - 1552-4973 SN - 1552-4981 VL - 86B IS - 2 SP - 422 EP - 429 PB - Wiley CY - Hoboken, NJ AN - OPUS4-17801 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bernstein, A. A1 - Gildenhaar, Renate A1 - Berger, Georg A1 - Mayr, H.O. T1 - In vitro an in vivo behaviour of a ceramic with interconnected macroporosity KW - Ceramics KW - Porosity KW - Biomaterial KW - Bone KW - Biocompatibility KW - Surface reaction PY - 2009 SN - 1013-9826 VL - 396-398 SP - 19 EP - 22 PB - Trans Tech Publ. CY - Aedermannsdorf AN - OPUS4-17880 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Wolff, Timo A1 - Mantouvalou, I. A1 - Malzer, W. A1 - Nissen, J. A1 - Berger, D. A1 - Zizak, I. A1 - Sokaras, D. A1 - Karydas, A. A1 - Grlj, N. A1 - Pelicon, P. A1 - Schütz, R. A1 - Zitniki, M. A1 - Kanngießer, B. T1 - Performance of a polycapillary halflens as focussing and collecting optic - a comparison N2 - Polycapillary halflenses are widely used to focus X-ray radiation onto a small spot. Additionally they can reduce the field of view of a semiconductor detector when placed in front of one. In 3D micro X-ray fluorescence spectroscopy (3D Micro-XRF) with synchrotron radiation, two polycapillary halflenses are used in a confocal geometry. Up until now, characterization measurements in the focal plane have only been performed in the case of the lens focusing parallel radiation. Assumptions have been made, that in the other case, when isotropic radiation from a spot source is transported to a detector, the acceptance distribution in the focal plane is also Gaussian. We performed measurements with an electron beam as well as a proton beam which confirm this assumption. In addition, a comparison between measurements in collecting and focusing mode show differences in spot size and transmission. These differences exemplify the fact that there is not one global spot size or transmission function of a polycapillary halflens. Illumination and divergence effects can alter both characteristic lens parameters. PY - 2009 DO - https://doi.org/10.1039/b817828c SN - 0267-9477 SN - 1364-5544 VL - 24 SP - 669 EP - 675 PB - Royal Society of Chemistry CY - London AN - OPUS4-19415 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Gildenhaar, Renate A1 - Bernstein, A. A1 - Berger, Georg A1 - Hein, W. T1 - In-vitro Surface Reactions of Bioceramic Materials KW - Ceramics KW - Coating KW - Biomaterial KW - Bone KW - Biocompatibility KW - Surface reaction PY - 2004 SN - 1013-9826 VL - 254-256 SP - 407 EP - 410 PB - Trans Tech Publ. CY - Aedermannsdorf AN - OPUS4-2749 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Gildenhaar, Renate A1 - Berger, Georg A1 - Bernstein, A. A1 - Lehmann, Erhard ED - Degischer, H.-P. T1 - Neue Biokeramiken für den Plasmaspritzprozess T2 - 14. Symposium Verbundwerkstoffe und Werkstoffverbunde CY - Wien, Österreich DA - 2003-07-02 PY - 2003 SN - 3-527-30762-1 SP - 732 EP - 737 PB - Wiley-VCH CY - Weinheim AN - OPUS4-5983 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -