TY - JOUR A1 - Zeleny, R. A1 - Voorspoels, S. A1 - Ricci, M. A1 - Becker, Roland A1 - Jung, Christian A1 - Bremser, Wolfram A1 - Sittidech, M. A1 - Panyawathanakit, N. A1 - Wong, W. F. A1 - Choi, S.M. A1 - Lo, K.C. A1 - Yeung, W. Y. A1 - Kim, D.H. A1 - Han, J. A1 - Ryu, J. A1 - Mingwu, S. A1 - Chao, W. A1 - Schantz, M.M. A1 - Lippa, K.A. A1 - Matsuyama, S. T1 - Evaluation of the state-of-the-art measurement capabilities for selected PBDEs and decaBB in plastic by the international intercomparison CCQM-P114 N2 - An international intercomparison involving eight national metrology institutes (NMIs) was conducted to establish their current measurement capabilities for determining five selected congeners from the brominated flame retardant classes polybrominated diphenyl ethers and polybrominated biphenyls. A candidate reference material consisting of polypropylene fortified with technical mixtures of penta-, octa- and decabromo diphenyl ether and decabromo biphenyl, which was thoroughly assessed for material homogeneity and stability, was used as study material. The analytical procedures applied by the participants differed with regard to sample pre-treatment, extraction, clean-up, employed calibrants and type of calibration procedure as well as regarding analytical methods used for separation, identification and quantification of the flame retardant congeners (gas chromatography coupled to an electron capture detector (GC-ECD), gas chromatography-mass spectrometry in the electron ionisation mode (GC-EI-MS), gas chromatography-mass spectrometry in the electron capture negative ionisation mode (GC-ECNI-MS), and liquid chromatography-inductive coupled plasma-mass spectrometry (LC-ICP-MS)). The laboratory means agreed well with relative standard deviations of the mean of means of 1.9%, 4.8%, 5.5% and 5.4% for brominated diphenyl ether (BDE) 47, 183 and 209 and for the brominated biphenyl (BB) congener 209, respectively. For BDE 206, a relative standard deviation of 28.5% was obtained. For all five congeners, within-laboratory relative standard deviations of six measurements obtained under intermediate precision conditions were between 1% and 10%, and reported expanded measurements uncertainties typically ranged from 4% to 10% (8% to 14% for BDE 206). Furthermore, the results are in good agreement with those obtained in the characterization exercise for determining certified values for the flame retardant congeners in the same material. The results demonstrate the state-of-the-art measurement capabilities of NMIs for quantifying representative BDE congeners and BB 209 in a polymer. The outcome of this intercomparison (pilot study) in conjunction with possible improvements for employing exclusively calibrants with thoroughly assessed purity suggests that a key comparison aiming at underpinning calibration and measurement capability (CMC) claims of NMIs can be conducted. KW - Flame retardants KW - Polymer KW - Polybrominated diphenyl ethers (PBDEs) KW - Polybrominated biphenyls (PBBs) KW - International intercomparison PY - 2010 DO - https://doi.org/10.1007/s00216-009-3314-7 SN - 1618-2642 SN - 1618-2650 VL - 396 IS - 4 SP - 1501 EP - 1511 PB - Springer CY - Berlin AN - OPUS4-22905 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zhou, Z. A1 - Han, Q. A1 - Wang, D. A1 - Macé, T. A1 - Kipphardt, Heinrich A1 - Maiwald, Michael A1 - Tuma, Dirk A1 - Uehara, S. A1 - Akima, D. A1 - Shimosaka, T. A1 - Jung, J. A1 - Oh, S.-H. A1 - van der Veen, A. A1 - van Wijk, J.I.T. A1 - Ziel, P. R. A1 - Konopelko, L. A1 - Valkova, M. A1 - Mogale, D.M. A1 - Botha, A. A1 - Brewer, P. A1 - Murugan, A. A1 - Minnaro, M.D. A1 - Miller, M. A1 - Guenther, F. A1 - Kelly, M.E. T1 - CCQM K101 Final report international comparison CCQM-K101:Oxygen in nitrogen-a track B comparison and that the matrix contains argon N2 - This key comparison aims to assess the capabilities of the participants to determine the amount-of-substance fraction oxygen in nitrogen. The GAWG has classified this as a track B comparison, due to the unexpected 50 μmol/mol argon mole fraction content of the transfer standards, which effects the achievable performance of some measurement techniques such a GC-TCD. The separation of oxygen and argon is challenging, and not all systems in use are equally well designed for it. As this analytical challenge due to a substantial fraction of argon in the transfer standards became a reality, the Gas Analysis Working Group (GAWG) decided to qualify this key comparison as a regular key comparison and not as a core comparison, which may be used to support calibration and measurement capabilities (CMCs) for oxygen in nitrogen, or for oxygen in nitrogen mixtures containing argon only (see also the section on support to CMCs). KW - CCQM-K101 KW - Gas analysis PY - 2016 UR - http://iopscience.iop.org/article/10.1088/0026-1394/53/1A/08013 SN - 1681-7575 SN - 0026-1394 VL - 53 IS - Techn Suppl SP - 08013, 1 EP - 71 PB - IOP publishing AN - OPUS4-40013 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Tisato, F. A1 - Refosco, F. A1 - Porchia, M. A1 - Bolzati, C. A1 - Bandoli, G. A1 - Dolmella, A. A1 - Duatti, A. A1 - Boschi, A. A1 - Jung, C. M. A1 - Pietzsch, H.-J. A1 - Kraus, Werner T1 - The Crucial Role of the Diphosphine Heteroatom X in the Stereochemistry and Stabilization of the Substitution-Inert [M(N)(PXP)]2+ Metal Fragments (M = Tc, Re; PXP = Diphosphine Ligand) N2 - The nature of the heteroatom X incorporated in the five-membered PXP-diphosphine bridging chain was found to play a primary unit role both in the overall stability and in the stereochemical arrangement of nitrido-containing [M(N)(PXP)]2+ metal fragments (M = Tc, Re). Thus, by mixing PXP ligands with labile [Re(N)Cl4]- and Tc(N)Cl2(PPh3)2 nitrido precursors in CH2Cl2/MeOH mixtures, a series of neutral M(N)Cl2(PXP) complexes (M = Tc, 1-5; M = Re, 8, 9) was collected. In the resulting distorted octahedrons, PXP adopted facial or meridional coordination, and combination with halide co-ligands produced three different stereochemical arrangements, that is, fac,cis, mer,cis, and mer,trans, depending primarily on the nature of the diphosphine heteroatom X. When X = NH, mer,cis-Tc(N)Cl2(PNP1), 1, was the only isomer formed. Alternatively, when a tertiary amine nitrogen (X = NR; R = CH3, CH2CH2OCH3) was introduced in the bridging chain, fac,cis-M(N)Cl2(PN(R)P) complexes (M = Tc, 2, 3; M = Re, 8f) were obtained. Isomerization into the mer,cis-Re(N)Cl2(PN(R)P), 8m, species was observed only in the case of rhenium when the tertiary amine group carried the less encumbering methyl substituent. fac,cis-Tc(N)Cl2(PSP), 4f, was isolated in the solid state when X = S, but a mixture of fac,cis-Tc(N)Cl2(PSP) and mer,trans-Tc(N)Cl2(PSP), 4m, isomers was found in equilibrium in the solution state. A similar equilibrium between fac,cis-M(N)Cl2(POP) (M = Tc, 5f; M = Re, 9f) and mer,trans-M(N)Cl2(POP) (M = Tc, 5m; M = Re, 9m) species was detected in POP-containing complexes. The molecular structure of all of these complexes was assessed by means of conventional physicochemical techniques including multinuclear NMR spectroscopy and X-ray diffraction analysis of representative mer,cis-Tc(N)Cl2(PN(H)P), 1, fac,cis-Tc(N)Cl2(PSP), 4f, and mer,cis-Re(N)Cl2(PN(Me)P), 8m, compounds. PY - 2004 DO - https://doi.org/10.1021/ic049139r SN - 0020-1669 SN - 1520-510X VL - 43 IS - 26 SP - 8617 EP - 8625 PB - American Chemical Society CY - Washington, DC AN - OPUS4-5546 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Walther, M. A1 - Jung, C. M. A1 - Bergmann, R. A1 - Pietzsch, J. A1 - Rode, K. A1 - Fahmy, K. A1 - Mirtschink, P. A1 - Stehr, S. A1 - Heintz, A. A1 - Wunderlich, G. A1 - Kraus, Werner A1 - Pietzsch, H.-J. A1 - Kropp, J. A1 - Deussen, A. A1 - Spies, H. T1 - Synthesis and Biological Evaluation of a New Type of 99mTechnetium-Labeled Fatty Acid for Myocardial Metabolism Imaging PY - 2007 SN - 1043-1802 SN - 1520-4812 VL - 18 SP - 216 EP - 230 CY - Washington, DC AN - OPUS4-14514 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schubnell, J. A1 - Konidena, S. K. A1 - Jung, M. A1 - Braun, M. A1 - Ehlers, S. A1 - Madia, Mauro A1 - Kannengießer, Thomas A1 - Löschner, D. T1 - Approach for the probabilistic fatigue assessment of welded joints based on the local geometry of the weld seam N2 - Welded joints show large variation of the weld toe geometry along the weld seam, which is one important reason for the comparably large scatter in fatigue life. Therefore, it is crucial to take the local geometry at the weld toe into account, to reduce the conservatism in fatigue assessment of welded joints. This study is based on the IBESS procedure for the calculation of the fatigue strength, whereby the evaluation of local geometrical parameters is carried out by means of 3D surface scans. The approach is validated against 26 fatigue test series. The fatigue life is in general overpredicted, whereas good agreement is achieved for high stress ratio (R = 0.5). A sensitivity analysis conducted with IBESS shows that weld toe radii ρ < 2 mm and flank angle α < 30° have a significant influence on the calculated fatigue strength. In contrast to this, no strong correlation between ρ and the fatigue strength was determined experimentally in this study. KW - 3D Scanning KW - Fatigue Strength KW - Fracture Mechanics KW - IBESS Approach KW - Local Weld Geometry KW - Welded Joints PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-585700 DO - https://doi.org/10.1111/ffe.14170 SN - 8756-758X SP - 1 EP - 20 PB - Wiley AN - OPUS4-58570 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Batatia, Ilyes A1 - Benner, Philipp A1 - Chiang, Yuan A1 - Elena, Alin M. A1 - Kovács, Dávid P. A1 - Riebesell, Janosh A1 - Advincula, Xavier R. A1 - Asta, Mark A1 - Avaylon, Matthew A1 - Baldwin, William J. A1 - Berger, Fabian A1 - Bernstein, Noam A1 - Bhowmik, Arghya A1 - Bigi, Filippo A1 - Blau, Samuel M. A1 - Cărare, Vlad A1 - Ceriotti, Michele A1 - Chong, Sanggyu A1 - Darby, James P. A1 - De, Sandip A1 - Della Pia, Flaviano A1 - Deringer, Volker L. A1 - Elijošius, Rokas A1 - El-Machachi, Zakariya A1 - Fako, Edvin A1 - Falcioni, Fabio A1 - Ferrari, Andrea C. A1 - Gardner, John L. A. A1 - Gawkowski, Mikołaj J. A1 - Genreith-Schriever, Annalena A1 - George, Janine A1 - Goodall, Rhys E. A. A1 - Grandel, Jonas A1 - Grey, Clare P. A1 - Grigorev, Petr A1 - Han, Shuang A1 - Handley, Will A1 - Heenen, Hendrik H. A1 - Hermansson, Kersti A1 - Ho, Cheuk Hin A1 - Hofmann, Stephan A1 - Holm, Christian A1 - Jaafar, Jad A1 - Jakob, Konstantin S. A1 - Jung, Hyunwook A1 - Kapil, Venkat A1 - Kaplan, Aaron D. A1 - Karimitari, Nima A1 - Naik, Aakash A. A1 - Csányi, Gábor T1 - A foundation model for atomistic materials chemistry N2 - Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. Over the last decade or so, machine-learned force fields have transformed atomistic modeling by enabling simulations of ab initio quality over unprecedented time and length scales. However, early machine-learning (ML) force fields have largely been limited by (i) the substantial computational and human effort required to develop and validate potentials for each particular system of interest and (ii) a general lack of transferability from one chemical system to the next. Here, we show that it is possible to create a general-purpose atomistic ML model, trained on a public dataset of moderate size, that is capable of running stable molecular dynamics for a wide range of molecules and materials. We demonstrate the power of the MACE-MP-0 model—and its qualitative and at times quantitative accuracy—on a diverse set of problems in the physical sciences, including properties of solids, liquids, gases, chemical reactions, interfaces, and even the dynamics of a small protein. The model can be applied out of the box as a starting or “foundation” model for any atomistic system of interest and, when desired, can be fine-tuned on just a handful of application-specific data points to reach ab initio accuracy. Establishing that a stable force-field model can cover almost all materials changes atomistic modeling in a fundamental way: experienced users obtain reliable results much faster, and beginners face a lower barrier to entry. Foundation models thus represent a step toward democratizing the revolution in atomic-scale modeling that has been brought about by ML force fields. KW - Materials Design KW - Thermal Conducitivity KW - Nanoparticles KW - Batteries PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-647829 DO - https://doi.org/10.1063/5.0297006 SN - 0021-9606 VL - 163 IS - 18 SP - 1 EP - 89 PB - AIP Publishing AN - OPUS4-64782 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kraus, Werner A1 - Walther, M. A1 - Jung, C. M. A1 - Emmerling, Franziska A1 - Pietzsch, H.-J. T1 - Bromotricarbonyl{15-[2-(methylsulfanyl)ethylsulfanyl]pentadecanoic acid-kappa2S,S'}rhenium(I) N2 - The title compound, [ReBr(C18H36O2S2)(CO)3], was synthesized and characterized as a non-radioactive surrogate of a novel Tc-containing fatty acid derivative prepared according to the tricarbonyl/dithioether design with the objective of developing new Tc-based radiopharmaceuticals for the non-invasive diagnosis of myocardial metabolism. The Re chelate contains the metal in the oxidation state +1 and is attached to the terminal position of a fatty acid. The complex formation was accomplished by a ligand exchange reaction using [NBu4]2[Re(CO)3Br3] as starting material. KW - Fatty acid KW - Tc-compound KW - Radio-pharmaceutical PY - 2006 DO - https://doi.org/10.1107/S1600536806024081 SN - 1600-5368 VL - 62 IS - 7 SP - m1660 EP - m1662 PB - Munksgaard CY - Copenhagen AN - OPUS4-12529 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hiebl, B. A1 - Ascher, Lena A1 - Luetzow, K. A1 - Kratz, K. A1 - Gruber, C. A1 - Mrowietz, C. A1 - Nehring, M. E. A1 - Lendlein, A. A1 - Franke, R.- P. A1 - Jung, F. T1 - Albumin solder covalently bound to a polymer membrane: New approach to improve binding strength in laser tissue soldering in-vitro N2 - Laser tissue soldering (LTS) based on indocyanine green (ICG)-mediated heat- denaturation of proteins might be a promising alternative technique for micro-suturing, but up to now the Problem of too weak shear strength of the solder welds in comparison to sutures is not solved. Earlier reports gave promising results showing that solder supported by carrier materials can enhance the cohesive strength of the liquid solder. In these studies, the solder was applied to the carriers by dip coating. Higher reliability of the connection between the solder and the carrier material is expected when the solder is bound covalently to the carrier material. In the present study a poly(ether imide) (PEI) membrane served as carrier material and ICG- supplemented albumin as solder substrate. The latter was covalently coupled to the carrier membrane under physiological conditions to prevent structural protein changes. As laser source a diode continuous-wave laser emitting at 808 nm with intensities between 250mW and 1500mW was utilized. The Albumin functionalized carrier membrane was placed onto the tunica media of explanted pig thoracic aortae forming an overlapping area of approximately 0.5×0.5 cm2. All tests were performed in a dry state to prevent laser light absorption by water. Infrared spectroscopy, spectro-photometrical determination of the secondary and Primary amine groups after acid orange II staining, contact angle measurements, and atomic force microscopy proved the successful functionalization of the PEI membrane with albumin. A laser power of 450mW LTS could generate a membrane-blood vessel connection which was characterized by a shear strength of 0.08±0.002MPa, corresponding to 15% of the tensile strength of the native blood vessel. Theoretically, an overlapping zone of 4.1mmaround the entire circumference of the blood vessel could have provided shear strength of the PEI membrane-blood vessel compound identical to the tensile strength of the native blood vessel. These in-vitro results confirmed the beneficial effects of solder reinforcement by carrier membranes, and suggest LTS with covalently bound solders on PEI substrates for further studies in animal models. KW - Tissue soldering KW - Albumin KW - Polymer membrane KW - Laser PY - 2018 DO - https://doi.org/10.3233/CH-189108 SN - 1386-0291 SN - 1875-8622 VL - 69 IS - 1-2 SP - 317 EP - 326 PB - IOS Press AN - OPUS4-45149 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Renz, F. A1 - Zaba, C. A1 - Roßberg, L. A1 - Jung, S. A1 - Klein, M. A1 - Klingelhöfer, G. A1 - Wünsche, A. A1 - Reinhardt, S. A1 - Menzel, Michael T1 - Spin transition in heptanuclear star-shaped iron(III)-antimony(V) NCS- and CN-bridged compounds N2 - The precursor [FeIII(L)Cl] (LH2 = N,N'-bis(2'-hydroxy-benzyliden)-1,6-diamino-3-azahexane) has been prepared and Mössbauer spectroscopy assigned a high-spin (S = 5/2) state at room temperature. The precursor is combined with the bridging units [SbV(X)6]- (X = CN-, NCS-) to yield star-shaped heptanuclear clusters [(LFeIII-X)6SbV]Cl5. The star-shaped compounds are in general high-spin systems at room temperature. On cooling to 20 K some of the iron(III) centers switch to the low-spin state as indicated by Mössbauer spectroscopy, i.e. multiple electronic transitions. While the cyano-bridged complex performs a multiple spin transition the thiocyanate-compound shows no significant population at both temperatures. KW - Heptanuclear KW - High-spin molecule KW - SbV KW - Multistability KW - Multiple spin transition PY - 2009 DO - https://doi.org/10.1016/j.poly.2008.12.027 SN - 0277-5387 VL - 28 IS - 9-10 SP - 2036 EP - 2038 PB - Elsevier CY - Amsterdam [u.a.] ; Jena AN - OPUS4-19659 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Jung, S. A1 - Renz, F. A1 - Klein, M. A1 - Menzel, Michael A1 - Boca, R. A1 - Stößer, R. T1 - Molecular switching in iron complexes bridged via tincyanides observed by Mössbauer and ESR spectroscopy N2 - The precursor [FeIII(L)Cl] (LH2 = N,N'-bis(2'-hydroxy-3'-X-benzyliden)-1,6-diamino-3-N-hexane) is a high-spin (S = 5/2) complex (with X = -CH3, -O-CH3). This precursor is combined with the bridging unit [SnIV(CN)4] to yield star-shaped pentanuclear clusters, [(L-X-FeIII)4Sn(CN)4]Cl4 57Fe-Mössbauer, 119mSn-Mössbauer, and ESR spectroscopy are used to study our samples. For X = -CH3 the 57Fe-Mössbauer data show a multiple spin transition between iron(III) in the high-spin and low-spin state. Changing the functional group from X = -CH3 to X = -O-CH3 turns the switchability off. KW - Switching iron complexes KW - Spin-transition KW - Mössbauer spectroscopy KW - ESR-spectroscopy PY - 2010 DO - https://doi.org/10.1088/1742-6596/217/1/012027 SN - 1742-6588 SN - 1742-6596 VL - 217 IS - 1 / 012027 SP - 1 EP - 6 PB - IOP Publ. CY - Bristol, UK AN - OPUS4-22561 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -