TY - JOUR A1 - Zhou, F. A1 - Ma, C. A1 - Zhang, K. A1 - Chan, Yin Yam A1 - Xiao, Y. A1 - Schartel, Bernhard A1 - Döring, M. A1 - Wang, B. A1 - Hu, W. A1 - Hu, Y. T1 - Synthesis of Ethyl (Diethoxymethyl)phosphinate Derivatives and Their Flame Retardancy in Flexible Polyurethane Foam: Structure-flame Retardancy Relationships N2 - Three novel liquid ethyl (diethoxymethyl)phosphinate derivatives (EDPs) were synthesized and incorporated into flexible polyurethane foams (FPUFs). The flame retardancy of FPUFs were evaluated by limiting oxygen index (LOI), vertical burning and cone calorimetry tests, and the results indicated the structure-flame retardancy relationship of EDPs. Among these EDPs, P-(diethoxymethyl)-N-phenylphosphonamidate (EDPPA) exhibited the best flame retardant effect, methyl 3-((diethoxymethyl)(ethoxy)phosphoryl)propanoate (EDPMA) the second, and ethyl phenyl (di-ethoxymethyl)phosphonate (EDPPO) the worst. When the incorporation of EDPPA was 10 wt%, the FPUFs could self-extinguish and pass the vertical burning test. Meanwhile, the LOI value of FPUF-PA increased to 23.6% with 20 wt% loading of flame retardant. According to the investigation of volatiles during the thermal degradation of FPUFs and the morphologies of char residues after cone test, we inferred the pos- sible flame retardant mechanism. The results indicated that EDPs could release phosphorus-containing compounds in the gas phase, which would generate phosphorus-containing radicals and play the role of radical scavenger. In the condensed phase, EDPs can promote the formation of dense, intact and thermal stably char layer on the surface of FPUFs. Moreover, we found that the structure influence on flame retardancy was attributed to the atoms linked to the central phosphorus. Our results indicate that these EDPs are promising flame retardants in FPUFs that can be applied to improve the flame retardancy of FPUFs in various practical applications. KW - Ethyl (diethoxymethyl)phosphinate derivatives KW - Flame retardant KW - Flexible polyurethane foam KW - Structure-flame retardancy relationship PY - 2021 DO - https://doi.org/10.1016/j.polymdegradstab.2021.109557 SN - 0141-3910 VL - 188 SP - 109557 PB - Elsevier Ltd. AN - OPUS4-53085 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Pinomaa, T. A1 - Lindroos, M. A1 - Jreidini, P. A1 - Haapalehto, M. A1 - Ammar, K. A1 - Wang, Lei A1 - Forest, S. A1 - Provatas, N. A1 - Laukkanen, A. T1 - Multiscale analysis of crystalline defect formation in rapid solidification of pure aluminium and aluminium-copper alloys N2 - Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline orientation. As these defects critically affect the material’s mechanical properties and performance features, it is important to understand the defect formation mechanisms, and how they depend on the solidification conditions and alloying. To illuminate the formation mechanisms of the rapid solidification induced crystalline defects, we conduct a multiscale modelling analysis consisting of bond-order potential-based molecular dynamics (MD), phase field crystal-based amplitude expansion simulations, and sequentially coupled phase field–crystal plasticity simulations. The resulting dislocation densities are quantified and compared to past experiments. The atomistic approaches (MD, PFC) can be used to calibrate continuum level crystal plasticity models, and the framework adds mechanistic insights arising from the multiscale analysis. This article is part of the theme issue ‘Transport phenomena in complex systems (part 2)’. KW - Rapid solidification KW - Crystalline defects KW - Molecular dynamics KW - Phase field crystal KW - Phase field method KW - Crystal plasticity PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-542156 DO - https://doi.org/10.1098/rsta.2020.0319 SN - 1364-503X VL - 380 IS - 2217 SP - 1 EP - 20 PB - Royal Society CY - London AN - OPUS4-54215 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Wang, S. A1 - Cai, Y. A1 - Guo, H. A1 - Wu, Dejian A1 - Xie, Y. T1 - Effect of fuel concentration, inert gas dilutions, inert gas–water mist twin fluid medium dilutions, and end boundary condition on overpressure transients of premixed fuel vapor explosion N2 - A series of experiments were conducted in a 10L closed and vented tube with L/D = 10.0, and effects of initial fuel volume concentration, inert gas dilutions (diluted by N2 and CO2), inert gas–water mist twin fluid medium dilutions (diluted by N2-H2O twin fluid medium, CO2-H2O twin fluid medium) and end boundary conditions on overpressure transients of hydrocarbon fuel–air mixtures explosion were revealed. Results show that the overpressure-time profiles consistent with the dynamic evolution law of ‘approximately zero-1st overpressure rising stage-2nd overpressure rising stage-descending stage’, and ‘rate of overpressure rise-time’ curves exhibit the characteristics of multi-stages and multi-peaks, such as (dp/dt)(1,max), (dp/dt)(1,min), (dp/dt)(2,max) and (dp/dt)(2,min). Specifically, as the fuel volume concentration increased, both the maximum overpressures (pmax), and the maximum rates of overpressure rise ((dp/dt)(1,max) and (dp/dt)(2,max)) show a variation trend of increasing firstly and then decreasing, while the corresponding times (tmax, θ(1,max) , θ(2,max)) show a total different variation trend. Moreover, when YCH is lower than 1.88%, the value of (dp/dt)(1,max) is greater than (dp/dt)(2,max), while the value of (dp/dt)(1,max) was less than (dp/dt)(2,max), and when YCH was higher than 1.88%. The addition of N2 and CO2 can obviously inhibit the explosion intensity of hydrocarbon fuel, and the inhibition effect of CO2 is better than that of N2. Due to the synergy inhibition effect of the inert gas and ultrafine water mist, all the values of pmax, (dp/dt)(1,max) and (dp/dt)(2,max) diluted by inert gas-ultrafine water mist twin fluid medium were smaller than those diluted by sole inert gases. In addition, there are significant differences in the overpressure-time and the rate of overpressure rise-time profiles between closed and end venting explosions. The values of maximum overpressure and the rates of overpressure rise of the closed explosion were higher than those of the venting explosion, but the minimum rate of overpressure rise is a smaller one. KW - Premixed fuel vapour KW - Overpressure transients KW - Inert gas KW - Diluent additions KW - Twin fluid medium KW - Venting boundary condition PY - 2021 DO - https://doi.org/10.1016/j.fuel.2021.122083 SN - 0016-2361 VL - 309 SP - 1 EP - 16 PB - Elsevier Ltd. AN - OPUS4-55055 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Prohaska, T. A1 - Irrgeher, J. A1 - Benefield, J. A1 - Böhlke, J. K. A1 - Chesson, L. A. A1 - Coplen, T. B. A1 - Ding, T. A1 - Dunn, P. J. H. A1 - Gröning, M. A1 - Holden, N. E. A1 - Meijer, H. A. J. A1 - Moossen, H. A1 - Possolo, A. A1 - Takahashi, Y. A1 - Vogl, Jochen A1 - Walczyk, T. A1 - Wang, J. A1 - Wieser, M. E. A1 - Yoneda, S. A1 - Zhu, X.-K. A1 - Meija, J. T1 - Standard atomic weights of the elements 2021 (IUPAC Technical Report) N2 - Following the reviews of atomic-weight determinations and other cognate data in 2015, 2017, 2019 and 2021, the IUPAC (International Union of Pure and Applied Chemistry) Commission on Isotopic Abundances and Atomic Weights (CIAAW) reports changes of standard atomic weights. The symbol Ar(E) was selected for standard atomic weight of an element to distinguish it from the atomic weight of an element E in a specific substance P, designated Ar(E, P). The CIAAW has changed the values of the standard atomic weights of five elements based on recent determinations of terrestrial isotopic abundances: Ar (argon): from 39.948 ± 0.001 to [39.792, 39.963] Hf (hafnium): from 178.49 ± 0.02 to 178.486 ± 0.006 Ir (iridium): from 192.217 ± 0.003 to 192.217 ± 0.002 Pb (lead): from 207.2 ± 0.1 to [206.14, 207.94] Yb (ytterbium): from 173.054 ± 0.005 to 173.045 ± 0.010 The standard atomic weight of argon and lead have changed to an interval to reflect that the natural variation in isotopic composition exceeds the measurement uncertainty of Ar(Ar) and Ar(Pb) in a specific substance. The standard atomic weights and/or the uncertainties of fourteen elements have been changed based on the Atomic Mass Evaluations 2016 and 2020 accomplished under the auspices of the International Union of Pure and Applied Physics (IUPAP). Ar of Ho, Tb, Tm and Y were changed in 2017 and again updated in 2021: Al (aluminium), 2017: from 26.981 5385 ± 0.000 0007 to 26.981 5384 ± 0.000 0003 Au (gold), 2017: from 196.966 569 ± 0.000 005 to 196.966 570 ± 0.000 004 Co (cobalt), 2017: from 58.933 194 ± 0.000 004 to 58.933 194 ± 0.000 003 F (fluorine), 2021: from 18.998 403 163 ± 0.000 000 006 to 18.998 403 162 ± 0.000 000 005 (Ho (holmium), 2017: from 164.930 33 ± 0.000 02 to 164.930 328 ± 0.000 007) Ho (holmium), 2021: from 164.930 328 ± 0.000 007 to 164.930 329 ± 0.000 005 Mn (manganese), 2017: from 54.938 044 ± 0.000 003 to 54.938 043 ± 0.000 002 Nb (niobium), 2017: from 92.906 37 ± 0.000 02 to 92.906 37 ± 0.000 01 Pa (protactinium), 2017: from 231.035 88 ± 0.000 02 to 231.035 88 ± 0.000 01 Pr (praseodymium), 2017: from 140.907 66 ± 0.000 02 to 140.907 66 ± 0.000 01 Rh (rhodium), 2017: from 102.905 50 ± 0.000 02 to 102.905 49 ± 0.000 02 Sc (scandium), 2021: from 44.955 908 ± 0.000 005 to 44.955 907 ± 0.000 004 (Tb (terbium), 2017: from 158.925 35 ± 0.000 02 to 158.925 354 ± 0.000 008) Tb (terbium), 2021: from 158.925 354 ± 0.000 008 to 158.925 354 ± 0.000 007 (Tm (thulium), 2017: from 168.934 22 ± 0.000 02 to 168.934 218 ± 0.000 006) Tm (thulium), 2021: from 168.934 218 ± 0.000 006 to 168.934 219 ± 0.000 005 (Y (yttrium), 2017: from 88.905 84 ± 0.000 02 to 88.905 84 ± 0.000 01) Y (yttrium), 2021: from 88.905 84 ± 0.000 01 to 88.905 838 ± 0.000 002 KW - Argon KW - Ciaaw.org KW - Hafnium KW - Iridium KW - Lead KW - LSVEC KW - Ytterbium PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-548443 DO - https://doi.org/10.1515/pac-2019-0603 SN - 0033-4545 VL - 94 IS - 5 SP - 573 EP - 600 PB - De Gruyter Verlag CY - Berlin AN - OPUS4-54844 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Altenburg, T. A1 - Giese, S. A1 - Wang, S. A1 - Muth, Thilo A1 - Renard, B.Y. T1 - Ad hoc learning of peptide fragmentation from mass spectra enables an interpretable detection of phosphorylated and cross-linked peptides N2 - Mass spectrometry-based proteomics provides a holistic snapshot of the entire protein set of living cells on a molecular level. Currently, only a few deep learning approaches exist that involve peptide fragmentation spectra, which represent partial sequence information of proteins. Commonly, these approaches lack the ability to characterize less studied or even unknown patterns in spectra because of their use of explicit domain knowledge. Here, to elevate unrestricted learning from spectra, we introduce ‘ad hoc learning of fragmentation’ (AHLF), a deep learning model that is end-to-end trained on 19.2 million spectra from several phosphoproteomic datasets. AHLF is interpretable, and we show that peak-level feature importance values and pairwise interactions between peaks are in line with corresponding peptide fragments. We demonstrate our approach by detecting post-translational modifications, specifically protein phosphorylation based on only the fragmentation spectrum without a database search. AHLF increases the area under the receiver operating characteristic curve (AUC) by an average of 9.4% on recent phosphoproteomic data compared with the current state of the art on this task. Furthermore, use of AHLF in rescoring search results increases the number of phosphopeptide identifications by a margin of up to 15.1% at a constant false discovery rate. To show the broad applicability of AHLF, we use transfer learning to also detect cross-linked peptides, as used in protein structure analysis, with an AUC of up to 94%. KW - Mass spectrometry KW - Machine learning KW - Deep learning KW - Peptide identification PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-547580 DO - https://doi.org/10.1038/s42256-022-00467-7 SN - 2522-5839 VL - 4 SP - 378 EP - 388 PB - Springer Nature CY - London AN - OPUS4-54758 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Jiang, Shixiong A1 - Marco, H. G. A1 - Scheich, Nina A1 - He, S. A1 - Wang, Z. A1 - Gäde, G. A1 - McMahon, Dino Peter T1 - Comparative analysis of adipokinetic hormones and their receptors in Blattodea reveals novel patterns of gene evolution N2 - Adipokinetic hormone (AKH) is a neuropeptide produced in the insect corpora cardiaca that plays an essential role in mobilising carbohydrates and lipids from the fat body to the haemolymph. AKH acts by binding to a rhodopsin-like G protein-coupled receptor (GPCR), the adipokinetic hormone receptor (AKHR). In this study, we tackle AKH ligand and receptor gene evolution as well as the evolutionary origins of AKH gene paralogues from the order Blattodea (termites and cockroaches). Phylogenetic analyses of AKH precursor sequences point to an ancient AKH gene duplication event in the common ancestor of Blaberoidea, yielding a new group of putative decapeptides. In total, 16 different AKH peptides from 90 species were obtained. Two octapeptides and seven putatively novel decapeptides are predicted for the first time. AKH receptor sequences from 18 species, spanning solitary cockroaches and subsocial wood roaches as well as lower and higher termites, were subsequently acquired using classical molecular methods and in silico approaches employing transcriptomic data. Aligned AKHR open reading frames revealed 7 highly conserved transmembrane regions, a typical arrangement for GPCRs. Phylogenetic analyses based on AKHR sequences support accepted relationships among termite, subsocial (Cryptocercus spp.) and solitary cockroach lineages to a large extent, while putative post-translational modification sites do not greatly differ between solitary and subsocial roaches and social termites. Our study provides important information not only for AKH and AKHR functional research but also for further analyses interested in their development as potential candidates for biorational pest control agents against invasive termites and cockroaches. KW - Adipokinetic hormone KW - Adipokinetic hormone receptor KW - ‘Green’ pesticide KW - Neuropeptide KW - Termite PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-579141 DO - https://doi.org/10.1111/imb.12861 SN - 0962-1075 SP - 1 EP - 19 PB - Wiley online library CY - London, UK AN - OPUS4-57914 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hendriks, L. A1 - Brunjes, R. A1 - Taskula, S. A1 - Kocic, J. A1 - Hattendorf, B. A1 - Bland, G. A1 - Lowry, G. A1 - Bolea-Fernandez, E. A1 - Vanhaecke, F. A1 - Wang, J. A1 - Baalousha, M. A1 - von der Au, Marcus A1 - Meermann, Björn A1 - Holbrook, T. A1 - Wagner, S. A1 - Harycki, S. A1 - Gundlach-Graham, A. A1 - von der Kammer, F. T1 - Results of an interlaboratory comparison for characterization of Pt nanoparticles using single-particle ICP-TOFMS N2 - This study describes an interlaboratory comparison (ILC) among nine (9) laboratories to evaluate and validate the standard operation procedure (SOP) for single-particle (sp) ICP-TOFMS developed within the context of the Horizon 2020 project ACEnano. The ILC was based on the characterization of two different Pt nanoparticle (NP) suspensions in terms of particle mass, particle number concentration, and isotopic composition. The two Pt NP suspensions were measured using icpTOF instruments (TOFWERK AG, Switzerland). Two Pt NP samples were characterized and mass equivalent spherical sizes (MESSs) of 40.4 ± 7 nm and 58.8 ± 8 nm were obtained, respectively. MESSs showed <16% relative standard deviation (RSD) among all participating labs and <4% RSD after exclusion of the two outliers. A good agreement was achieved between the different participating laboratories regarding particle mass, but the particle number concentration results were more scattered, with <53% RSD among all laboratories, which is consistent with results from previous ILC studies conducted using ICP-MS instrumentation equipped with a sequential mass spectrometer. Additionally, the capabilities of sp-ICP-TOFMS to determine masses on a particle basis are discussed with respect to the potential for particle density determination. Finally, because quasi-simultaneous multi-isotope and multielement determinations are a strength of ICP-TOFMS instrumentation, the precision and trueness of isotope ratio determinations were assessed. The average of 1000 measured particles yielded a precision of below ±1% for intensity ratios of the most abundant Pt isotopes, i.e. 194Pt and 195Pt, while the accuracy of isotope ratios with the lower abundant isotopes was limited by counting statistics. KW - ILC KW - spICP-MS KW - PtNP KW - Nanopartikel PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-580353 DO - https://doi.org/10.1039/d3nr00435j SN - 2040-3364 VL - 15 IS - 26 SP - 11268 EP - 11279 PB - Royal Society of Chemistry (RSC) AN - OPUS4-58035 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Yang, L. A1 - Vogl, Jochen A1 - Mann, J. A1 - Kraft, R. A1 - Vocke, R. A1 - Pramann, A. A1 - Eberhardt, J. A1 - Rienitz, O. A1 - Lee, K.-S. A1 - Lim, J. S. A1 - Sobina, E. A1 - Song, P. A1 - Wang, J. A1 - Mester, Z. A1 - Meija, J. T1 - Copper isotope delta measurements in high purity materials: CCQM-P213 pilot study N2 - Accurate and precise isotope ratio measurements of heavy elements are playing an increasinglyimportant role in modern analytical sciences and have numerous applications. Today, isotope ratio measurements are typically performed with two principal techniques: thermal ionization mass spectrometry (TIMS) and multiple collector-inductively coupled plasma mass spectrometry (MC-ICP-MS). To obtain accurate results by mass spectrometry, isotopic certified reference materials (iCRMs) are needed for mass bias correction and for the validation of the method used for analysis.Thus, it is of paramount importance to achieve measurement comparability of all data reported, and to assess measurement capability of each CRM producer/National Metrology Institute (NMI). Therefore, the international comparison (CCQM-P213) was performed to assess the analytical capabilities of NMIs for the accurate determination of copper isotope ratio delta values in high purity materials. The study was proposed by the coordinating laboratories, National Research Council Canada (NRC), National Institute of Standards and Technology (NIST), Bundesanstalt für Materialforschung und -prüfung (BAM) and Physikalisch-Technische Bundesanstalt (PTB), as an activity of the Isotope Ratio Working Group (IRWG) of the Consultative Committee for Amount of Substance - Metrology in Chemistry and Biology (CCQM). Participants included six NMIs and one designated institute (DI) from the six countries. Although no measurement method was prescribed by the coordinating laboratories, MC-ICP-MS with either standard-sample bracketing (SSB) or combined SSB with internal normalization (C-SSBIN) models for mass bias correction were recommended. Results obtained from the six NMIs and one DI were in good agreement. KW - Comparability KW - Traceability KW - Metrology KW - Isotope delta KW - Copper PY - 2023 DO - https://doi.org/10.1088/0026-1394/60/1A/08019 VL - 60 IS - 1A SP - 1 EP - 23 PB - IOP Science AN - OPUS4-58040 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Su, Bin A1 - Luo, Zhenmin A1 - Krietsch, Arne A1 - Wu, Dejian A1 - Wang, Tao A1 - Zhou, Shangyong A1 - Deng, Jun T1 - Quantitative investigation of explosion behavior and spectral radiant characteristics of free radicals for syngas/air mixtures N2 - The combustion characteristics and explosive hazard of syngas (H2/CO)/air mixtures are affected by its exact composition and equivalence ratios. In this paper, the explosion pressure and spectral radiant intensity of free radicals were quantitatively examined for syngas with different H2 proportions ([H2 in syngas] = 0, 30, 50, 70, 100 vol%) and equivalence ratios (φ = 0.8, 1.0, 1.2, 1.4, 1.6, 2.0, 2.5). The results show that the explosion process of syngas/air mixtures can be separated into the initial slow combustion stage, the violent deflagration stage and the deflagration ending stage. The peaks of explosion pressure, pressure rise rate, OH*spectral intensity and rise rate of spectral intensity first increase and then decrease with increasing the equivalence ratio, and they reduce gradually with the decrease of H2 proportion in syngas. The H2 content in syngas greatly affects the heat release and the concentration of excited state OH*, especially for the syngas/air mixtures with smaller proportion of H2. Additionally, the presence of H2 greatly increases the deflagration index and spectral radiant index of OH* for syngas/air mixtures. The average rise rates of explosion pressure and spectral intensity of free radicals are introduced and the coupling model between them is established based on the first law of thermodynamics and the principle of chain reaction. The established model is furthermore verified by the experimental results. It is indicated that there is a linear relationship between average rise rates of explosion pressure and spectral intensity (OH*). The results can be used to improve the combustion efficiency of syngas and to guide theoretically the prevention, mitigation and control of syngas explosions. KW - Syngas KW - Hydrogen KW - Explosion pressure KW - Free radicals KW - Spectral intensity PY - 2024 DO - https://doi.org/10.1016/j.ijhydene.2023.10.280 SN - 0360-3199 VL - 50 IS - Part A SP - 1359 EP - 1368 PB - Elsevier Ltd. AN - OPUS4-59482 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hill, Sarah A1 - Infante, Heidi Goenaga A1 - Entwisle, John A1 - Strekopytov, Stanislav A1 - Ward-Deitrich, Christian A1 - Cowen, Simon A1 - Rienitz, Olaf A1 - Roethke, Anita A1 - Goerlitz, Volker A1 - Schulz, Ursula A1 - Pape, Carola A1 - Vogl, Jochen A1 - Koenig, Maren A1 - Jacimovic, Radojko A1 - Fisicaro, Paola A1 - Ren, Tongxiang A1 - Wang, Song A1 - Song, Panshu A1 - Li, Haifeng A1 - Linsky, Maré A1 - Sobina, Egor A1 - Lozano, Hernán Ezequiel A1 - Puelles, Mabel A1 - Yamani, Randa A1 - Haraldsson, Conny T1 - CCQM-K160: platinum group elements in automotive catalyst N2 - The platinum group elements (PGEs) play an important role in reducing emissions from automotive vehicles through their use in catalytic convertors but also for catalysis in the pharmaceutical industry. The immense economic value of platinum (Pt), palladium (Pd) and rhodium (Rh) highlights the importance of highly accurate measurements. Therefore, there is a need for National Metrology Institutes (NMIs) and Designated Institutes (DIs) to demonstrate measurement capability in this space. A pilot comparison (CCQM-P63) for precious metals in automotive catalyst took place in 2006, but with a limited number of institutes participating. Furthermore, this study was performed over 17 years ago. Therefore, there was a need to maintain existing capability and demonstrate new capability in a key comparison, in order to claim calibration and measurement capability claims (CMCs). With the core capability matrix, this study falls into the "Difficult to dissolve metals/metal oxides" which will support CMC categories 8 (Metal and metal alloys), 9 (Advanced materials) and 14 (Other materials). Eleven NMIs and DIs participated in the Key Comparison CCQM-K160 Platinum Group Elements in Automotive Catalyst. Participants were requested to evaluate the mass fractions of Pt, Pd and Rh in mg/kg in an unused autocatalyst material (cordierite ceramic base). The Key Comparison Reference Values (KCRVs) and Degrees of Equivalence (DoEs) were calculated utilising the NIST Decision Tree for the measurands. The participants utilised a number of sample preparation and analytical methods including hot plate digestion, microwave digestion and sodium fusion, followed by either atomic absorption spectroscopy (AAS), inductively coupled plasma optical emission spectroscopy (ICP-OES) or inductively coupled plasma mass spectrometry (ICP-MS) detection. Several calibration techniques were used, namely external calibration, standard addition, isotope dilution mass spectrometry (IDMS) and an exact matching procedure. Additionally, one participant employed instrumental neutron activation analysis (INAA) with k0 standardisation which is a direct solid analysis method. The majority of participants claimed traceability to NIST primary calibrants or their own CRMs. Furthermore, several matrix CRMs were included or spiked samples for quality control. All institutes were required to determine the dry mass fraction using the stipulated protocol. The NIST decision tree was implemented for the calculation of the KCRVs and DoEs. The participant results overall showed good agreement with the KCRV, despite the variety of dissolution procedures and measurement techniques for this highly complex matrix and challenging measurands. Successful participation in CCQM-K160 demonstrated measurement capabilities for the determination of mass fraction of Pt, Pd and Rh in the mg/kg range and will support broad scope CMC claims for a wide range of challenging matrices. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database https://www.bipm.org/kcdb/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA). KW - Metrology in Chemistry KW - Traceability KW - Uncertainty PY - 2024 DO - https://doi.org/10.1088/0026-1394/61/1A/08011 VL - 61 IS - 1A SP - 1 EP - 39 PB - IOP Publishing AN - OPUS4-60524 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hellemans, S. A1 - Rocha, M. M. A1 - Wang, M. A1 - Romero Arias, J. A1 - Aanen, D. K. A1 - Bagnères, A.-G. A1 - Buček, A. A1 - Carrijo, T. F. A1 - Chouvenc, T. A1 - Cuezzo, C. A1 - Constantini, J. P. A1 - Constantino, R. A1 - Dedeine, F. A1 - Deligne, J. A1 - Eggleton, P. A1 - Evans, T. A. A1 - Hanus, R. A1 - Harrison, Mark C. A1 - Harry, M. A1 - Josens, G. A1 - Jouault, C. A1 - Kalleshwaraswamy, C. M. A1 - Kaymak, E. A1 - Korb, J. A1 - Lee, C.-Y. A1 - Legendre, F. A1 - Li, H.-F. A1 - Lo, N. A1 - Lu, T. A1 - Matsuura, K. A1 - Maekawa, K. A1 - McMahon, Dino Peter A1 - Mizumoto, N. A1 - Oliveira, D. E. A1 - Poulsen, M. A1 - Sillam-Dussès, D. A1 - Su, N.-Y. A1 - Tokuda, G. A1 - Vargo, E. L. A1 - Ware, J. L. A1 - Šobotník, J. A1 - Scheffrahn, R. H. A1 - Cancello, E. A1 - Roisin, Y. A1 - Engel, M. S. A1 - Bourguignon, T. T1 - Genomic data provide insights into the classification of extant termites N2 - The higher classification of termites requires substantial revision as the Neoisoptera, the most diverse termite lineage, comprise many paraphyletic and polyphyletic higher taxa. Here, we produce an updated termite classification using genomic-scale analyses. We reconstruct phylogenies under diverse substitution models with ultraconserved elements analyzed as concatenated matrices or within the multi-species coalescence framework. Our classification is further supported by analyses controlling for rogue loci and taxa, and topological tests. We show that the Neoisoptera are composed of seven family-level monophyletic lineages, including the Heterotermitidae Froggatt, Psammotermitidae Holmgren, and Termitogetonidae Holmgren, raised from subfamilial rank. The species-rich Termitidae are composed of 18 subfamily-level monophyletic lineages, including the new subfamilies Crepititermitinae, Cylindrotermitinae, Forficulitermitinae, Neocapritermitinae, Protohamitermitinae, and Promirotermitinae; and the revived Amitermitinae Kemner, Microcerotermitinae Holmgren, and Mirocapritermitinae Kemner. Building an updated taxonomic classification on the foundation of unambiguously supported monophyletic lineages makes it highly resilient to potential destabilization caused by the future availability of novel phylogenetic markers and methods. The taxonomic stability is further guaranteed by the modularity of the new termite classification, designed to accommodate as-yet undescribed species with uncertain affinities to the herein delimited monophyletic lineages in the form of new families or subfamilies. KW - Termite KW - Taxonomy KW - Evolution PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-608276 DO - https://doi.org/10.1038/s41467-024-51028-y VL - 15 IS - 1 SP - 1 EP - 17 PB - Springer Science and Business Media LLC AN - OPUS4-60827 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Pialat, A. A1 - Kitos, A. A1 - Witkowski, Tomasz A1 - Cook, C. A1 - Wang, S. A1 - Hu, A. A1 - Murugesu, M. T1 - Achieving short ignition delay and high specific impulse with cyanoborohydride based hypergolic ionic liquids N2 - The efficient design of hypergolic-ionic-liquid (HIL) fuels with attractive features, (e.g., short ignition delay and high specific impulse) can be achieved by fine-tuning the molecular organization comprising both cations with appropriate alkyl chains and cyanoborohydride-based hydrogen-rich anions. Attractive features of the presented derivatives were attained by combining cations with various substituents (substituted 1H-1,2,4-triazol-4-ium, pyrrolidinium, ammonium and pyridinium cations) and the cyanoborohydride anion. All shown HILs display high thermal stabilities with thermal decomposition temperatures over 154 °C and possess higher densities (from 0.82 to 1.02 g cm−3) compared to the unsymmetrical dimethylhydrazine (UDMH, 0.793 g cm−3). The hypergolic ignition behavior of the propellant combination was evaluated by a drop test setup using white fuming nitric acid (WFNA) as an oxidizer and recorded using a high-speed camera. All compounds feature ignition delay times (ID) under 50 ms, while the 1-hexyl-1-methylpyrrolidin-1-ium cyanotrihydroborate congener (17) exhibited the shortest ID time (5 ms), which is comparable to the ID time of UDMH (4.8 ms with WFNA as an oxidizer). In addition, these HILs exhibit higher heats of formation (187.6 to 392.6 kJ mol−1), heats of combustion (34.39 to 47.15 kJ g−1) and specific impulse (176 to 205 s) compared to UDMH. KW - Hypergolic ionic liquids PY - 2022 DO - https://doi.org/10.1039/D2NJ03372K SN - 1144-0546 SP - 1 EP - 9 PB - RSC CY - Cambridge AN - OPUS4-56147 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Li, Guiping A1 - Liu, Ye A1 - Schultz, Thorsten A1 - Exner, Moritz A1 - Muydinov, Ruslan A1 - Wang, Hui A1 - Scheurell, Kerstin A1 - Huang, Jieyang A1 - Szymoniak, Paulina A1 - Pinna, Nicola A1 - Koch, Norbert A1 - Adelhelm, Philipp A1 - Bojdys, Michael J. T1 - One‐Pot Synthesis of High‐Capacity Sulfur Cathodes via In‐Situ Polymerization of a Porous Imine‐Based Polymer N2 - AbstractLithium‐ion batteries, essential for electronics and electric vehicles, predominantly use cathodes made from critical materials like cobalt. Sulfur‐based cathodes, offering a high theoretical capacity of 1675 mAh g−1 and environmental advantages due to sulfur's abundance and lower toxicity, present a more sustainable alternative. However, state‐of‐the‐art sulfur‐based electrodes do not reach the theoretical capacities, mainly because conventional electrode production relies on mixing of components into weakly coordinated slurries. Consequently, sulfur‘s mobility leads to battery degradation—an effect known as the “sulfur‐shuttle”. This study introduces a solution by developing a microporous, covalently‐bonded, imine‐based polymer network grown in situ around sulfur particles on the current collector. The polymer network (i) enables selective transport of electrolyte and Li‐ions through pores of defined size, and (ii) acts as a robust host to retain the active component of the electrode (sulfur species). The resulting cathode has superior rate performance from 0.1 C (1360 mAh g−1) to 3 C (807 mAh g−1). Demonstrating a high‐performance, sustainable sulfur cathode produced via a simple one‐pot process, our research underlines the potential of microporous polymers in addressing sulfur diffusion issues, paving the way for sulfur electrodes as viable alternatives to traditional metal‐based cathodes. KW - In-situ polymerization KW - Sulfur cathodes PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-604215 DO - https://doi.org/10.1002/anie.202400382 SN - 1433-7851 SP - 1 EP - 11 PB - Wiley VHC-Verlag AN - OPUS4-60421 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Wang, X.-d. A1 - Meier, R.J. A1 - Schäferling, Michael A1 - Bange, S. A1 - Lupton, J.M. A1 - Sperber, M. A1 - Wegener, J. A1 - Ondrus, V. A1 - Beifuss, U. A1 - Henne, U. A1 - Klein, C. A1 - Wolfbeis, Otto S. T1 - Two-photon excitation temperature nanosensors based on a conjugated fluorescent polymer doped with an Europium probe N2 - A strongly fluorescent organic semiconducting polymer doped with a highly temperature dependent fluorescent europium(III) complex is converted into a nanosized material that is capable of optically sensing temperature (T) in the range from 0 to 50 °C via two-photon excitation at 720 nm. The nanosensors are prepared from a blue-fluorescent polyfluorene that acts as both a lightharvesting antenna (to capture two-photon energy) and an energy donor in a fluorescence resonance energy transfer (FRET) system. The photonic energy absorbed by the polymer is transferred to the T-sensitive red-luminescent europium complex contained in the nanoparticles. The close spatial proximity of the donor and the acceptor warrants efficient FRET. A poly(ethylene glycol)- co-poly(propylene oxide) block copolymer is also added to render the particles biocompatible. It is shown that T can be calculated from a) the intensity of the luminescence of the europium complex, b) the ratio of the intensities of the red and blue luminescence, or c) the T-dependent luminescence lifetime of the Eu(III) complex. KW - Optical sensor KW - Temperature sensor KW - Nanosensor KW - FRET system PY - 2016 UR - http://onlinelibrary.wiley.com/doi/10.1002/adom.201600601/abstract DO - https://doi.org/10.1002/adom.201600601 SN - 2195-1071 VL - 4 IS - 11 SP - 1854 EP - 1859 PB - Wiley-VCH CY - Weinheim AN - OPUS4-38737 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Huang, A1 - Zheng, A1 - Zhang, A1 - Lu, A1 - Wang, A1 - Kunte, Hans-Jörg A1 - Sand, W. T1 - Long Term Temperature and Humidity Evolution Forecast in Near Field of Nuclear Waste Container N2 - The paper aims to simulate the corrosion environment of nuclear waste containers at different geological disposal periods to obtain temperature and humidity information at the interface between the container and the surrounding environment. The simulated data and calculation results of long term temperature evolution at the surface of nuclear waste (HLW) containers from some typical nuclear countries about the safety disposition were reviewed. Combining different burial patterns, this paper speculated the long term temperature evolution rule for China. According to the study about saturation variation of buffer/backfill material at home and abroad, the humidity evolution of bentonite at the surface of HLW containers was specu- lated. The study showed that the temperature of the container surface increased rapidly at the beginning, and gradually decreased after the climax. For safety reasons, the maximum temperature was designed below 100°C. The saturation of bentonite was af- fected by the mutual influences of the heat released by nuclear waste decay and the infiltration of groundwater. It was dominated by the released heat in the early stage, and later was influenced greatly by the infiltration of groundwater. It is generally believed that the water content at the surface of the container will increase obviously in about 3 years, and will be saturated in about 10 years. The prediction of long-term temperature and humidity evolution will lay a foundation for study of corrosion evolution of nuclear waste containers in China. KW - Corrosion evolution KW - Nuclear waste KW - Disposal repository KW - Temperature and humidity PY - 2018 SN - 1672-9242 VL - 15 IS - 10 SP - 109 EP - 113 PB - Zhongguo Bingqi Gongye di-wujiu Yanjiusuo CY - Chongqing AN - OPUS4-46953 LA - zho AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Huang, Y.-L. A1 - Zheng, A1 - Zhang, A1 - Lu, A1 - Wang, A1 - Kunte, Hans-Jörg A1 - Sand, W. T1 - Forecast on Long Term Chemical Environment Evolution on Surface of Nuclear Waste Container N2 - Surface environment changes of nuclear waste container, mainly including oxygen contents, buffer pore water components and pH under the conditions of “borehole” type and “In-floor” type with bentonite buffer/backfill and concrete buffer were summarized. This summarization provides a basic corrosion environment reference for the corrosion evolution re- search of high-level radioactive waste disposal repository in our country. KW - Corrosion evolution KW - Nuclear waste KW - Disposal repository KW - Corrosion environment PY - 2018 DO - https://doi.org/10.7643/ issn.1672-9242.2018.10.017 SN - 1672-9242 VL - 15 IS - 10 SP - 103 EP - 108 PB - Zhongguo Bingqi Gongye di-wujiu Yanjiusuo CY - Chongqing AN - OPUS4-46952 LA - zho AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Wang, Bin T1 - Monte Carlo Simulation - Zuverlässigkeit und Plausibilität N2 - Um ein verlässliches Ergebnis der Monte-Carlo-Simulation zu garantieren, muss die Zuverlässigkeit des Tools vor dessen Anwendung sorgfältig geprüft werden. In diesem Vortrag werden die Validierung der angenommenen Verteilungsfunktionen, die Vertrauensbereiche und die Grenzwerte der generierten Grundgesamtheit vorgestellt. Darauf aufbauend wird der Ablauf der gesamten Simulation von der Erzeugung der Zufall-Variablen bis hin zur Akzeptanzrate gezeigt. T2 - Abteilungskolloquium CY - BAM, Berlin, Germany DA - 08.11.2018 KW - Monte Carlo Simulation KW - GAUSSsches Wahrscheinlichkeitsnetz KW - Normalverteilung KW - Weibull-Verteilung KW - Anderson Darling - GoF Test PY - 2018 AN - OPUS4-46666 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Yuan, Huan A1 - Gornushkin, Igor B. A1 - Gojani, Ardian A1 - Wang, X. H. A1 - Rong, Ming Zhe T1 - Laser-induced plasma imaging for low-pressure detection N2 - A novel technique based on laser induced plasma imaging is proposed to measure residual pressure in sealed containers with transparent walls, e.g. high voltage vacuum interrupter in this paper. The images of plasma plumes induced on a copper target at pressure of ambient air between 10−2Pa and 105Pa were acquired at delay times of 200ns, 400ns, 600ns and 800ns. All the plasma images at specific pressures and delay times showed a good repeatability. It was found that ambient gas pressure significantly affects plasma shape, plasma integral intensities and expansion dynamics. A subsection characteristic method was proposed to extract pressure values from plasma images. The method employed three metrics for identification of high, intermediate and low pressures: the distance between the target and plume center, the integral intensity of the plume, and the lateral size of the plume, correspondingly. The accuracy of the method was estimated to be within 15% of nominal values in the entire pressure range between 10−2Pa and 105Pa. The pressure values can be easily extracted from plasma images in the whole pressure range, thus making laser induced plasma imaging a promising technique for gauge-free pressure detection. KW - Laser induced plasma KW - LIBS KW - Plasma modeling KW - Plasma diagnostics PY - 2018 DO - https://doi.org/10.1364/OE.26.015962 SN - 1094-4087 VL - 26 IS - 12 SP - 15962 EP - 15971 PB - Optical Society of America under the terms of the OSA Open Access Publishing Agreement AN - OPUS4-45219 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kalinka, Gerhard A1 - Sahin, M. A1 - Schlögl, S. A1 - Wang, J. A1 - Kaynak, B. A1 - Mühlbacher, I. A1 - Ziegler, W. A1 - Kern, W. A1 - Grützmacher, H. T1 - Tailoring the interfaces in glass fiber-reinforced photopolymer composites N2 - The present work provides a comparative study on the interface and adhesion properties of surface modified single glass fibers embedded in an acrylate matrix. To facilitate a covalent bonding at the fibermatrix interface, the fibers are functionalized with selected organosilanes that comprise either passive (unsaturated C¼C bonds of methacrylate moieties) or photoactive functionalities (photocleavable bis(acyl)phosphane oxide groups). Immobilization of the functional silanes is carried out by a classic silanization reaction involving a condensation reaction across the surface hydroxyl groups of the inorganic glass fibers. The change of the physico-chemical properties of the fibers due to desizing and subsequent surface modification is monitored by X-ray photoelectron spectroscopy and zeta potential measurements. In addition, scanning electron microscopy is used to follow the changes in surface morphology. After the modification step, the desized and modified single fibers are embedded in a photocurable acrylate resin formulation. By performing single fiber pull-out tests, maximum pull-out force, friction strength and apparent interfacial shear strength are determined as a function of the coupled silanes. The results reveal that the attached organosilanes lead to a significant increase in adhesion strength, whilst the performance of the photo-cleavable organosilane is superior to the passive methacryl-functional derivative. KW - Photocleavable organosilanes KW - Fiber-matrix interface KW - Photopolymer composites KW - Single fiber pull-out test KW - Surface modification PY - 2018 DO - https://doi.org/10.1016/j.polymer.2018.03.020 SN - 0032-3861 VL - 141 SP - 221 EP - 231 PB - Elsevier Ltd. CY - New York AN - OPUS4-44784 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Yuan, Huan A1 - Gojani, Ardian A1 - Gornushkin, Igor B. A1 - Wang, X. T1 - Investigation of laser-induced plasma at varying pressure and laser focusing N2 - Expansion dynamics of laser-induced plasma is studied for different focal positions of the ablation laser in the pressure range 10-2 - 105 Pa of the ambient air. The experimental results indicate that both the parameters significantly affect the plasma size, shape, intensity, reproducibility, and distance from the target surface. At pressures above 10 Pa, the plasma plume is confined by the ambient gas; the plumes are more compact and travel shorter distances from the target as compared to the analogous plume characteristics at pressures below 10 Pa. The pulse-to-pulse reproducibility of the integral emission intensity of the plasma is also different for different focal positions and pressures. It is found that the focal positions -1 cm and -2 cm below the target surface yield the most reproducible and intense emission signals as measured at the 600 ns delay time with the 100 ns gate. The information obtained can be of importance for pulsed laser deposition, laser welding, and analytical spectroscopy at reduced pressures. In general, a correct choice of the focal position and pressure of an ambient gas is very important for obtaining the strongest plasma emission, good reproducibility, and desired plasma plume shape. KW - Laser-induced plasma KW - Plasma expansion KW - Imaging PY - 2018 DO - https://doi.org/10.1016/j.sab.2018.10.005 SN - 0584-8547 VL - 150 SP - 33 EP - 37 PB - Elsevier AN - OPUS4-46207 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Li, Yue A1 - Colnaghi, Timoteo A1 - Gong, Yilun A1 - Zhang, Huaide A1 - Yu, Yuan A1 - Wei, Ye A1 - Gan, Bin A1 - Song, Min A1 - Marek, Andreas A1 - Rampp, Markus A1 - Zhang, Siyuan A1 - Pei, Zongrui A1 - Wuttig, Matthias A1 - Ghosh, Sheuly A1 - Körmann, Fritz A1 - Neugebauer, Jörg A1 - Wang, Zhangwei A1 - Gault, Baptiste T1 - Machine learning‐enabled tomographic imaging of chemical short‐range atomic ordering N2 - In solids, chemical short‐range order (CSRO) refers to the self‐organization of atoms of certain species occupying specific crystal sites. CSRO is increasingly being envisaged as a lever to tailor the mechanical and functional properties of materials. Yet quantitative relationships between properties and the morphology, number density, and atomic configurations of CSRO domains remain elusive. Herein, it is showcased how machine learning‐enhanced atom probe tomography (APT) can mine the near‐atomically resolved APT data and jointly exploit the technique's high elemental sensitivity to provide a 3D quantitative analysis of CSRO in a CoCrNi medium‐entropy alloy. Multiple CSRO configurations are revealed, with their formation supported by state‐of‐the‐art Monte‐Carlo simulations. Quantitative analysis of these CSROs allows establishing relationships between processing parameters and physical properties. The unambiguous characterization of CSRO will help refine strategies for designing advanced materials by manipulating atomic‐scale architectures. KW - Chemical short-range order (CSRO) KW - Atom probe tomography (APT) KW - Machine learning PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-623777 DO - https://doi.org/10.1002/adma.202407564 SN - 1521-4095 VL - 36 IS - 44 SP - 1 EP - 9 PB - Wiley-VCH CY - Weinheim AN - OPUS4-62377 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Veh, Georg A1 - Wang, Björn G. A1 - Zirzow, Anika A1 - Schmidt, Christoph A1 - Lützow, Natalie A1 - Steppat, Frederic A1 - Zhang, Guoqing A1 - Vogel, Kristin A1 - Geertsema, Marten A1 - Clague, John J. A1 - Korup, Oliver T1 - Progressively smaller glacier lake outburst floods despite worldwide growth in lake area N2 - Glacier lake outburst floods (GLOFs) may originate from larger lakes as these continue to grow with ongoing glacier retreat; however, this perception remains poorly supported in available GLOF databases. Here we mapped the areas of 1,686 glacier lakes, just before they drained, across 13 glaciated mountain regions outside polar regions and examined the trends in pre-GLOF lake areas between 1990 and 2023. We found that pre-GLOF lake areas barely changed, or even decreased, regionally through time, even as the total lake area, and thus hazard potential, grew overall. This counterintuitive finding reflects limits to growing GLOF magnitudes, such as the decoupling of lakes and parent glaciers, the development of wide, low-gradient outlets or human management. Across all regions, pre-GLOF lake areas depend on a few ice-dammed lakes, which have produced ten times more reported outbursts and ten times larger outbursts than moraineand bedrock-dammed lakes. The latter two dam types will continue to impound growing amounts of meltwater, thereby accounting for most of the overall GLOF hazard potential, while ice-dammed lakes will shrink with deglaciation. As these lake types will evolve differently in the twenty-first century, we call for customized simulations of GLOF outflows and impacts, given the growing exposure of critical infrastructure. KW - Climate change KW - Bayesian hierachical modelling KW - Outbursts flood PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-625709 DO - https://doi.org/10.1038/s44221-025-00388-w SN - 2731-6084 SP - 1 EP - 25 AN - OPUS4-62570 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Cunningham, Patrick A1 - Wang, L. A1 - Kane, S. A1 - Kim, A. A1 - Jenkins, B. M. A1 - Miller, S. A. T1 - Lifecycle implications and mechanical properties of carbonated biomass ashes as carbon-storing supplementary cementitious materials N2 - Methods to sequester and store atmospheric CO2 are critical to combat climate change. Alkaline-rich bioashes are potential carbon fixing materials. This work investigates potential co-benefits from mineralizing carbon in biomass ashes and partially replacing high embodied greenhouse gas (GHG) Portland cement (PC) in cement-based materials with these ashes. Specifically, rice hull ash (RHA), wheat straw ash (WSA), and sugarcane bagasse ash (SBA) were treated to mineralize carbon, and their experimental carbon content was compared to modeled potential carbonation. To understand changes in the cement-based storage materials, mortars made with CO2-treated WSA and RHA were experimentally compared to PC-only mortars and mortars made with ashes without prior CO2 treatment. Life cycle assessment methodology was applied to understand potential reductions in GHG emissions. The modeled carbonation was ∼18 g-CO2/kg-RHA and ∼180 g-CO2/kg-WSA. Ashes oxidized at 500 °C had the largest measured carbon content (5.4 g-carbon/kg-RHA and 35.3 g-carbon/kg-WSA). This carbon appeared to be predominantly residual from the biomass. Isothermal calorimetry showed RHA-PC pastes had similar heat of hydration to PC-pastes, while WSA-PC pastes exhibited an early (at ∼1.5 min) endothermic dip. Mortars with 5 % and 15 % RHA replacement had 1–12 % higher compressive strength at 28 days than PC-only mortars, and milled WSA mortars with 5 % replacement had 3 % higher strength. A loss in strength was noted for the milled 15 % WSA, the CO2-treated 5 %, and the 15 % WSA mortars. Modeled reductions in GHG emissions from CO2-treated ashes were, however, marginal (<1 %) relative to the untreated ashes. KW - CO2 sequestration KW - CO2 storage KW - Biomass ash KW - Supplementary cementitious materials KW - Concrete PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-626959 DO - https://doi.org/10.1016/j.biombioe.2025.107772 SN - 1873-2909 VL - 197 SP - 1 EP - 13 PB - Elsevier CY - Amsterdam AN - OPUS4-62695 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Westwood, Steven A1 - Lippa, Katrice A1 - Shimuzu, Yoshitaka A1 - Lalerle, Beatrice A1 - Saito, Takeshi A1 - Duewer, David A1 - Dai, Xinhua A1 - Davies, Stephen A1 - Ricci, Marina A1 - Baldan, Annarita A1 - Lang, Brian A1 - Sarge, Stefan A1 - Wang, Haifeng A1 - Pratt, Ken A1 - Josephs, Ralf A1 - Mariassy, Mikael A1 - Pfeifer, Dietmar A1 - Warren, John A1 - Bremser, Wolfram A1 - Ellison, Stephen A1 - Toman, Blaza A1 - Nelson, Michael A1 - Huang, Ting A1 - Fajgelj, Ales A1 - Gören, Ahmet A1 - Mackay, Lindsey A1 - Wielgosz, Robert T1 - Methods for the SI-traceable value assignment of the purity of organic compounds (IUPAC Technical Report) N2 - The “purity” of an organic compound typically refers, in practice, to an assignment of the mass fraction content of the primary organic component present in the material. The “purity” value of an organic primary calibrator material is the ultimate source of metrological traceability of any quantitative measurement of the content of that compound in a given matrix. The primary calibrator may consist of a Certified Reference Material (CRM) whose purity has been assigned by the CRM producer or a laboratory may choose to value-assign a material to the extent necessary for their intended application by using appropriately valid methods. This report provides an overview of the approach, performance and applicability of the principal methods used to determine organic purity including mass balance, quantitative NMR, thermal methods and direct-assay techniques. A statistical section reviews best practice for combination of data, value assignment as the upper limit values corresponding to 100 % purity are approached and how to report and propagate the standard uncertainty associated with the assigned values. KW - Calibration hierarchy KW - Certified reference materials KW - Mass balance KW - Measurement uncertainty KW - Organic purity KW - Primary calibrators KW - Primary reference materials KW - qNMR KW - Related-structure impurities KW - Thermal analysis KW - Titrimetry KW - Traceability KW - Uncertainty propagation KW - Volatile organic compounds KW - Water content PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-627932 DO - https://doi.org/10.1515/pac-2020-0804 SN - 0033-4545 SN - 1365-3075 VL - 95 IS - 1 SP - 1 EP - 77 PB - de Gruyter CY - Berlin AN - OPUS4-62793 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Wang, Kun T1 - Exploring INFOTherm and current research N2 - This presentation introduces the INFOTherm project aiming to standardize and improve fiber-optic temperature sensing. Current research focuses on how humidity affects the temperature sensitivity of polyimide-coated fibers. T2 - Tagung am Yokohama National University und Besuch einiger Labors CY - Yokohama, Japan DA - 03.03.2025 KW - Optical fiber sensor KW - INFOTherm KW - Distributed temperature sensing PY - 2025 AN - OPUS4-63088 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Haapalehto, Matias A1 - Pinomaa, Tatu A1 - Wang, Lei A1 - Laukkanen, Anssi T1 - An atomistic simulation study of rapid solidification kinetics and crystal defects in dilute Al–Cu alloys N2 - Rapid solidification kinetics of dilute Al–Cu alloys is simulated using a quantum mechanics based bondorder potential (BOP), in free solidification conditions, to determine kinetic and thermodynamic properties of solidification, as well as point defects and chemical ordering of the solidified structures. We measure the anisotropic kinetic coefficient, anisotropic solid–liquid interface energy, as well as solute trapping kinetics in terms of partition coefficient versus velocity and solute drag coefficient. Furthermore, solid–liquid interface free energy and its anisotropy are measured in equilibrium simulations, showing reasonably good agreement with previous studies. We also verified the self-consistency of the MD simulations, by comparing the interfacial temperature vs. velocity to that predicted by the continuous growth model. These solid–liquid interface properties are important for quantitative parametrization of larger scale solidification modeling techniques such as phase field models. We also investigated the point defect content, local chemical ordering, and local crystalline structures in the rapidly solidified samples. We found clustering of solute with vacancies, whereas copper atoms repelled each other in these dilute alloy simulations. In addition to vacancies, a large number of interstitials were found. In solidification velocities approaching the complete solute trapping regime, we found that the vacancies and interstitials formed in conjunction, i.e. as Frenkel pairs. Finally, in addition to FCC, we detected BCC and HCP phases, where the latter two were accompanied by an increase in local copper content. Understanding the formation of point defects and their relationship to chemical ordering is an important step towards controlling the formation of pre-precipitates and precipitates, which are an important strengthening mechanism for aluminum–copper alloys. KW - Rapid solidification KW - Aluminum–copper KW - MD PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-628722 DO - https://doi.org/10.1016/j.commatsci.2022.111356 SN - 0927-0256 VL - 209 SP - 1 EP - 13 PB - Elsevier CY - Amsterdam AN - OPUS4-62872 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Xu, Q. A1 - Szymoniak, Paulina A1 - Kolmangadi, Mohamed A. A1 - Yang, Z. A1 - Wang, S. A1 - Gao, Y. A1 - Shang, J. A1 - Hunger, J. A1 - Aldiyarov, A. A1 - Schönhals, Andreas A1 - Ge, Y. A1 - Qi, Z. T1 - Molecular engineering of supramolecular polymer adhesive with confined water and a single crown ether N2 - Here, we report a water-induced supramolecular polymer built from confined structural water and an intrinsic amphiphilic macrocyclic self-assembly in a nanophase separated structure. The newly designed crown ether macrocycle, featuring strong hydrophilic hydrogen bonding receptor selenoxide and a synergistical hydrophobic selenium-substituted crown core, confines the structural water in a segregated, interdigitated architecture. Although water molecules typically freeze around 0 °C, the confined structural water in this supramolecular polymer remains in a liquid-like state down to 80 °C. Previous studies suggest that multiple crown ether units are needed to generate structural water. However, here, one unit is sufficient to control the formation and disappearance of structural water and consequent supramolecular polymerization. Typically, the DC conductivity of water shows Arrhenius temperature dependency (lnσDC ∝ 1/T). In contrast, this new crown unit maintains water in confined states, which exhibit a Vogel/Fulcher/Tammann behavior (lnσDC ∝ 1/(T-T0)) at temperatures above the glass transition temperature. Moreover, this water-induced supramolecular polymer exhibits remarkable adhesion properties to hydrophilic surfaces and maintains tough adhesion at low temperatures. These findings show how a single small macrocycle can govern the complex structure and functionality of water in supramolecular systems. KW - Supramolecular polymerization PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-623631 DO - https://doi.org/10.1039/D4SC06771A SN - 2041-6539 VL - 16 SP - 1 EP - 9 PB - RSC AN - OPUS4-62363 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Was, G.S. A1 - Bahn, C.-B. A1 - Busby, J. A1 - Cui, B. A1 - Farkas, D. A1 - Gussev, M. A1 - Rigen He, M. A1 - Hesterberg, J. A1 - Jiao, Z. A1 - Johnson, D. A1 - Kuang, W. A1 - McMurtrey, M. A1 - Robertson, I. A1 - Sinjlawi, A. A1 - Song, M. A1 - Stephenson, K. A1 - Sun, K. A1 - Swaminathan, Srinivasan A1 - Wang, M. A1 - West, E. T1 - How irradiation promotes intergranular stress corrosion crack initiation N2 - Irradiation assisted stress corrosion cracking (IASCC) is a form of intergranular stress corrosion cracking that occurs in irradiated austenitic alloys. It requires an irradiated microstructure along with high temperature water and stress. The process is ubiquitous in that it occurs in a wide range of austenitic alloys and water chemistries, but only when the alloy is irradiated. Despite evidence of this degradation mode that dates back to the 1960s, the mechanism by which it occurs has remained elusive. Here, using high resolution electron backscattering detection to analyze local stress-strain states, high resolution transmission electron microscopy to identify grain boundary phases at crack tips, and decoupling the roles of stress and grain boundary oxidation, we are able to unfold the complexities of the phenomenon to reveal the mechanism by which IASCC occurs. The significance of the findings impacts the mechanical integrity of core components of both current and advanced nuclear reactor designs worldwide. KW - Irradiation KW - Stress corrosion cracking KW - Grain boundaries KW - Oxidation KW - Austenitic alloys PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-595748 DO - https://doi.org/10.1016/j.pmatsci.2024.101255 SN - 0079-6425 VL - 143 SP - 1 EP - 15 PB - Elsevier AN - OPUS4-59574 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Wang, L. A1 - Stebbings, R. A1 - Gaigalas, A.K. A1 - Sutherland, J. A1 - Kammel, M. A1 - John, M. A1 - Roemer, B. A1 - Kuhne, Maren A1 - Schneider, Rudolf A1 - Braun, M. A1 - Engel, A. A1 - Dikshit, D. A1 - Abbasi, F. A1 - Marti, G.E. A1 - Sassi, M. A1 - Revel, L. A1 - Kim, S.K. A1 - Baradez, M.-O. A1 - Lekishvili, T. A1 - Marshall, D. A1 - Whitby, L. A1 - Jing, W. A1 - Ost, V. A1 - Vonsky, M. A1 - Neukammer, J. T1 - Quantification of cells with specific phenotypes II: Determination of CD4 expression level on reconstituted lyophilized human PBMC labelled with anti-CD4 FITC antibody N2 - This report focuses on the characterization of CD4 expression level in terms of equivalent number of reference fluorophores (ERF). Twelve different flow cytometer platforms across sixteen laboratories were utilized in this study. As a first step the participants were asked to calibrate the fluorescein isothiocyanate (FITC) channel of each flow cytometer using commercially available calibration standard consisting of five populations of microspheres. Each population had an assigned value of equivalent fluorescein fluorophores (EFF denotes a special case of the generic term ERF with FITC as the reference fluorophore). The EFF values were assigned at the National Institute of Standards and Technology (NIST). A surface-labelled lyophilized cell preparation was provided by the National Institute of Biological Standards and Control (NIBSC), using human peripheral blood mononuclear cells (PBMC) pre-labeled with a FITC conjugated anti-CD4 monoclonal antibody. Three PBMC sample vials, provided to each participant, were used for the CD4 expression analysis. The PBMC are purported to have a fixed number of surface CD4 receptors. On the basis of the microsphere calibration, the EFF value of the PBMC samples was measured to characterize the population average CD4 expression level of the PBMC preparations. Both the results of data analysis performed by each participant and the results of centralized analysis of all participants' raw data are reported. Centralized analysis gave a mean EFF value of 22,300 and an uncertainty of 750, corresponding to 3.3% (level of confidence 68%) of the mean EFF value. The next step will entail the measurement of the ERF values of the lyophilized PBMC stained with labels for other fluorescence channels. The ultimate goal is to show that lyophilized PBMC is a suitable biological reference cell material for multicolor flow cytometry and that it can be used to present multicolor flow cytometry measurements in terms of ABC (antibodies bound per cell) units. KW - Surface labelled lyophilized PBMC KW - CD4 expression level KW - FITC KW - Equivalent fluorescein fluorophore (EFF) KW - Quantitative flow cytometry KW - Calibration KW - Standard measurement procedure KW - Measurement uncertainty KW - Reference cell material PY - 2015 DO - https://doi.org/10.1002/cyto.a.22634 SN - 0196-4763 SN - 1552-4922 SN - 1552-4930 VL - 87 IS - 3 SP - 254 EP - 261 PB - Wiley-Liss CY - Hoboken, NJ AN - OPUS4-32981 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Vogl, Jochen A1 - Yim, Y.-H. A1 - Lee, K.-S. A1 - Goenaga-Infante, H. A1 - Malinowskiy, D. A1 - Ren, T. A1 - Wang, J. A1 - Vocke Jr., R.D. A1 - Murphy, K. A1 - Nonose, N. A1 - Rienitz, O. A1 - Noordmann, J. A1 - Näykki, T. A1 - Sara-Aho, T. A1 - Ari, B. A1 - Cankur, O. T1 - Final report of the key comparison CCQM-K98: Pb isotope amount ratios in bronze KW - CCQM KW - Metrology KW - Isotope amount ratios KW - Lead PY - 2014 UR - http://www.bipm.org/utils/common/pdf/final_reports/QM/K98/CCQM-K98.pdf DO - https://doi.org/10.1088/0026-1394/51/1A/08017 SN - 0026-1394 SN - 1681-7575 VL - 51 IS - 1A Tech. Suppl. SP - 08017-1 EP - 08017-47 PB - Inst. of Physics Publ. CY - Bristol AN - OPUS4-31929 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Stebbings, R. A1 - Wang, L. A1 - Sutherland, J. A1 - Kammel, M. A1 - Gaigalas, A.K. A1 - John, M. A1 - Roemer, B. A1 - Kuhne, Maren A1 - Schneider, Rudolf A1 - Braun, M. A1 - Engel, A. A1 - Dikshit, D.K. A1 - Abbasi, F. A1 - Marti, G.E. A1 - Sassi, M.P. A1 - Revel, L. A1 - Kim, S.-K. A1 - Baradez, M.-O. A1 - Lekishvili, T. A1 - Marshall, D. A1 - Whitby, L. A1 - Jing, W. A1 - Ost, V. A1 - Vonsky, M. A1 - Neukammer, J. T1 - Quantification of cells with specific phenotypes I: Determination of CD4+ cell count per microliter in reconstituted lyophilized human PBMC prelabeled with anti-CD4 FICT antibody N2 - A surface-labeled lyophilized lymphocyte (sLL) preparation has been developed using human peripheral blood mononuclear cells prelabeled with a fluorescein isothiocyanate conjugated anti-CD4 monoclonal antibody. The sLL preparation is intended to be used as a reference material for CD4+ cell counting including the development of higher order reference measurement procedures and has been evaluated in the pilot study CCQM-P102. This study was conducted across 16 laboratories from eight countries to assess the ability of participants to quantify the CD4+ cell count of this reference material and to document cross-laboratory variability plus associated measurement uncertainties. Twelve different flow cytometer platforms were evaluated using a standard protocol that included calibration beads used to obtain quantitative measurements of CD4+ T cell counts. There was good overall cross-platform and counting method agreement with a grand mean of the laboratory calculated means of (301.7 ± 4.9) µL-1 CD4+ cells. Excluding outliers, greater than 90% of participant data agreed within ±15%. A major contribution to variation of sLL CD4+ cell counts was tube to tube variation of the calibration beads, amounting to an uncertainty of 3.6%. Variation due to preparative steps equated to an uncertainty of 2.6%. There was no reduction in variability when data files were centrally reanalyzed. Remaining variation was attributed to instrument specific differences. CD4+ cell counts obtained in CCQM-P102 are in excellent agreement and show the robustness of both the measurements and the data analysis and hence the suitability of sLL as a reference material for interlaboratory comparisons and external quality assessment. KW - CD4+ cell counting KW - Relative concentration measurement KW - Lyophilized cells KW - Flow cytometry KW - Standard measurement procedure KW - Measurement of uncertainty KW - Human immunodeficiency virus-1 KW - Acquired immunodeficiency syndrome KW - Reference material PY - 2015 DO - https://doi.org/10.1002/cyto.a.22614 SN - 0196-4763 SN - 1552-4922 SN - 1552-4930 VL - 87 IS - 3 SP - 244 EP - 253 PB - Wiley-Liss CY - Hoboken, NJ AN - OPUS4-32847 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Nöther, N. A1 - Wang, S. A1 - Wosniok, Aleksander A1 - Glötzl, R. A1 - Schneider-Glötzl, J. ED - Xu, Y. L. ED - Zhu, S. ED - Xia, Y. ED - Ni, Y.Q. ED - Law, S.S. ED - Yin, J. H. ED - Su, Z.Q. T1 - Distributed Brillouin sensing in optical fibers: Soil displacement monitoring using sensor-equipped geogrids N2 - This paper reports on the application of distributed Brillouin fiber optic sensing to the monitoring of geotechnical structures. The presented approach to Brillouin sensing offers an alternative to the common pulse-based measurements by using the frequency domain analysis. The focus of the research and field-testing work is to collect reliable structural health monitoring data from large-scale structures while preserving the System’s versatility in terms of being suitable for different application environments (soil structures, foundations, concrete construction works, pipelines etc.) and its robustness in being well functioning in harsh environments. Upon reviewing the presented application test, it is concluded that Brillouin frequency domain based monitoring, when applied to geotechnical structures, is capable of providing accurate strain readings representing deformations of the soil body, and reliable temperature readings for generating temperature profiles of the entire structure. An overview of the frequency domain analysis of Brillouin sensing and its digital implementation is given, along with the experiences and insights drawn from an open field test of sensor-equipped geogrid mats. T2 - SHMII-6 - 6th International conference on structural health monitoring of intelligent infrastructure CY - Hong Kong, China DA - 09.12.2013 KW - Structural health monitoring KW - Distributed sensing KW - Fiber-optic sensing KW - Brillouin sensing KW - Strain and temperature measurements KW - Sensor-equipped geosynthetics PY - 2013 SN - 978-962-367-768-4 SP - 290 EP - 295 AN - OPUS4-29914 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Deng, C. A1 - Yin, Huajie A1 - Li, R.-M. A1 - Huang, S.-C. A1 - Schartel, Bernhard A1 - Wang, Y.-Z. T1 - Modes of action of a mono-component intumescent flame retardant MAPP in polyethylene-octene elastomer N2 - A mono-component intumescent flame retardant named ethylenediamine-modified ammonium polyphosphate (MAPP) is used in polyethylene-octene elastomer (POE). Insight into the flame-retardant mechanisms of the MAPP is provided from a new perspective. The fire performance of POE/MAPP composites is investigated by oxygen index (OI) and vertical burning (UL-94) tests. POE Composite containing 35 wt% MAPP achieves a V-0 rating, and its OI is 29.3 vol%. The thermogravimetric Analysis (TGA) and Fourier transform infrared spectra (FTIR) confirm that the incorporation of ethylenediamine changes the thermal decomposition of APP, mainly resulting in the formation of char layer with a thermally stable structure. Cone calorimeter analysis revealed the flame-retardant modes of action of MAPP in POE under forced-flaming conditions. Quantitative analysis illustrates that both the residue due to charring and the fuel dilution/flame Inhibition resulting from the release of incombustible products/ phosphorus species decrease the total heat release (fire load) by 20e28%. The residue increases linearly with increasing MAPP content, whereas the reduction in effective heat of combustion levels off. Moreover, the flame-retardant effect resulting from the protective properties of the char is discovered to be the dominant mode of action (up to 85% reduction) with respect to the peak heat release rate, leading to the excellent flame retardancy of POE/MAPP. KW - Ammonium polyphosphate KW - Flame retardant KW - Carbonization KW - Elastomer PY - 2017 DO - https://doi.org/10.1016/j.polymdegradstab.2017.03.006 SN - 0141-3910 SN - 1873-2321 VL - 138 SP - 142 EP - 150 PB - Elsevier AN - OPUS4-39901 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - RPRT A1 - Vogl, Jochen A1 - Becker, Dorit A1 - Koenig, Maren A1 - Yim, Y.-H. A1 - Lee, K.-S. A1 - Goenaga-Infante, H. A1 - Malinowskiy, D. A1 - Hill, S. A1 - Ren, T. A1 - Wang, J. A1 - Vocke, R. D. A1 - Murphy, K. A1 - Nonose, N. A1 - Rienitz, O. A1 - Noordmann, J. T1 - Certification Report for the Isotopic Reference Materials ERM-AE142 and ERM-EB400 N2 - Lead (Pb) isotope amount ratios are commonly used in applications ranging from archaeology and forensic sciences to terrestrial and extra-terrestrial geochemistry. Despite their utility and frequency of use, only three certified isotope amount ratio reference materials are currently available for Pb: NIST SRMs 981, 982 and 983. Because SRM 981 has a natural Pb isotopic composition, it is mainly used for correcting instrumental mass discrimination or fractionation. This means that, at present, there are no other certified isotope reference materials with natural Pb isotopic composition that could be used for validating or verifying an analytical procedure involving the measurement of Pb isotope amount ratios. To fill this gap, two new reference materials, both certified for their Pb isotopic composition, have been produced together with a complete uncertainty assessment. These new reference materials offer SI traceability and an independent means of validating or verifying analytical procedures used to produce Pb isotope amount ratio measurements. ERM-EB400 is a bronze material containing a nominal Pb mass fraction of 45 mg/kg. ERM-AE142 is a high purity solution of Pb with a nominal mass fraction of 100 mg/kg. Both materials have been specifically produced to assist analysts in verifying or validating their analytical procedures. Note that while one of these reference materials requires the chemical separation of Pb from its matrix (ERM-EB400), the other does not (ERM-AE142). Details on the certification of these isotope reference materials are provided in this report. KW - Lead isotopic composition KW - Isotope ratio KW - Reference material KW - Mass spectrometry PY - 2016 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-392060 SP - 1 EP - 16 PB - Bundesanstalt für Materialforschung und -prüfung (BAM) CY - Berlin AN - OPUS4-39206 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Leng, Jing A1 - Kang, N. A1 - Wang, D.-Y. A1 - Wurm, Andreas A1 - Schick, C. A1 - Schönhals, Andreas T1 - Crystallization behavior of nanocomposites based on poly(L-lactide) and MgAl layered double hydroxides - Unbiased determination of the rigid amorphous phases due to the crystals and the nanofiller N2 - Semicrystalline polymers have to be described by a three phase model consisting of a mobile amorphous (MAF), a crystalline (CF), and a rigid amorphous fraction (RAF). For nanocomposites based on a semicrystalline polymer the RAF is due to both the crystallites (RAFcrystal) and the filler (RAFfiller). Polymer nanocomposite based on poly(L-lactide) and MgAl layered double hydroxide nanofiller were prepared. Due to the low crystallization rate of PLA ist crystallization can be suppressed by a high enough cooling rate, and the RAF is due only to the nanofiller. The MAF, CF, and RAF were estimated by Temperature Modulated DSC. For the first time CF, MAF, RAFcrystal, and RAFfiller could be estimated. It was found, that RAFfiller increases linearly with the concentration of the nanofiller for this system. Furthermore, RAFcrystal is only slightly influenced by the presence of the nanofiller. KW - Polymer based nanocomposites PY - 2017 DO - https://doi.org/10.1016/j.polymer.2016.11.065 SN - 0032-3861 SN - 1873-2291 VL - 108 SP - 257 EP - 264 PB - Elesevier AN - OPUS4-39052 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Wang, D. A1 - Costa, F. R. A1 - Leuteritz, A. A1 - Purohit, Purv A1 - Schönhals, Andreas A1 - Vyalikh, A. A1 - Scheler, U. A1 - Wagenknecht, U. A1 - Kutlu, B. A1 - Heinrich, G. ED - Mittal, V. T1 - Polyolefin nanocomposites with layered double hydroxides PY - 2010 SN - 978-1-4398-1454-3 SP - 225 EP - 245 PB - CRC Press AN - OPUS4-23039 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Seah, M.P. A1 - Unger, Wolfgang A1 - Wang, H. A1 - Jordaan, W. A1 - Gross, Thomas A1 - Dura, J.A. A1 - Moon, D.W. A1 - Totarong, P. A1 - Krumrey, M. A1 - Hauert, R. A1 - Zhiqiang, M. T1 - Ultra-thin SiO2 on Si IX: absolute measurements of the amount of silicon oxide as a thickness of SiO2 on Si N2 - Results from a study conducted between National Metrology Institutes (NMIs) for the measurements of the absolute thicknesses of ultra-thin layers of SiO2 on Si are reported. These results are from a key comparison and associated pilot study under the auspices of the Consultative Committee for Amount of Substance. ´Amount of substance´ may be expressed in many ways, and here the measurand is the thickness of the silicon oxide layers with nominal thicknesses in the range 1.5-8 nm on Si substrates, expressed as the thickness of SiO2. Separate samples were provided to each institute in containers that limited the carbonaceous contamination to approximately < 0.3 nm. The SiO2 samples were of ultra-thin on (100) and (111) orientated wafers of Si. The measurements from the laboratories which participated in the study were conducted using ellipsometry, neutron reflectivity, X-ray photoelectron spectroscopy or X-ray reflectivity, guided by the protocol developed in an earlier pilot study. A very minor correction was made in the different samples that each laboratory received. Where appropriate, method offset values attributed to the effects of contaminations, from the earlier pilot study, were subtracted. Values for the key comparison reference values (agreed best values from a Consultative Committee study) and their associated uncertainties for these samples are then made from the weighted means and the expanded weighted standard deviations of the means of these data. These results show a dramatic improvement on previous comparisons, leading to 95% uncertainties in the range 0.09-0.27 nm, equivalent to 0.4-1.0 monolayers over the 1.5-8.0 nm nominal thickness range studied. If the sample-to-sample uncertainty is reduced from its maximum estimate to the most likely value, these uncertainties reduce to 0.05-0.25 nm or ~1.4% relative standard uncertainties. The best results achieve ~1% relative standard uncertainty. It is concluded that XPS has now been made fully traceable to the SI, for ultra-thin thermal SiO2 on Si layers, by calibration using wavelength methods in an approach that may be extended to other material systems. KW - Attenuation length KW - Calibration KW - Silicon dioxide KW - Thickness KW - Ultra-thin oxide PY - 2009 DO - https://doi.org/10.1002/sia.3045 SN - 0142-2421 SN - 1096-9918 VL - 41 IS - 5 SP - 430 EP - 439 PB - Wiley CY - Chichester AN - OPUS4-19246 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Österle, Werner A1 - Rooch, Heidemarie A1 - Pyzalla, A. A1 - Wang, L. T1 - Investigation of white etching layers on rails by optical microscopy, electron microscopy, X-ray and synchrotron X-ray diffraction N2 - Patches of white etching layers on rail surfaces were investigated using sophisticated techniques like cross-sectional transmission electron microscopy (XTEM) and synchroton X-ray diffraction. Optical microscopy failed to resolve the microstructure, but in the TEM submicron grains with high dislocation densities and occasional twins, which are characteristic features of high carbon martensite, were observed. The martensitic structure was confirmed by evaluation of synchroton X-ray diffraction line profiles. The latter technique also allowed to determine dislocation densities of the order of 1012 cm-2 and residual compressive stresses of about 200 MPa. KW - Cross-sectional transmission electron microscopy KW - White etching layers KW - X-ray diffraction PY - 2001 DO - https://doi.org/10.1016/S0921-5093(00)01842-6 SN - 0921-5093 SN - 1873-4936 VL - 303 SP - 150 EP - 157 PB - Elsevier CY - Amsterdam AN - OPUS4-2370 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ressel, P. A1 - Hao, P.H. A1 - Park, M.H. A1 - Yang, Z. C. A1 - Wang, L.C. A1 - Österle, Werner A1 - Kurpas, P. A1 - Richter, E. A1 - Kuphal, E. A1 - Hartnagel, H.L. T1 - Pd/Sb(Zn) and Pd/Ge(Zn) Ohmic Contacts on p-Type Indium Gallium Arsenide: The Employment of the Solid Phase Regrowth Principle to Achieve Optimum Electrical and Metallurgical Properties N2 - The development of two metallizations based on the solid-phase regrowth principle is presented, namely Pd/Sb(Zn) and Pd/Ge(Zn) on moderately doped In0.53Ga0.47As (p=4×1018 cm-3). Contact resistivities of 2–3×10-7 and 6–7×10-7 ?cm2, respectively, have been achieved, where both systems exhibit an effective contact reaction depth of zero and a Zn diffusion depth below 50 nm. Exhibiting resistivities equivalent to the lowest values of Au-based systems in this doping range, especially Pd/Sb(Zn) contacts are superior to them concerning metallurgical stability and contact penetration. Both metallizations have been successfully applied for contacting the base layer of InP/In0.53Ga0.47As heterojunction bipolar transistors. KW - Ohmic contacts KW - Indium gallium arsenide KW - InP/InGaAs heterojunction bipolar transistor KW - Solid-phase regrowth KW - Pd/Ge contacts KW - Pd/Sb contacts KW - Backside secondary ion mass spectrometry (SIMS) PY - 2000 DO - https://doi.org/10.1007/s11664-000-0189-y SN - 0361-5235 SN - 1543-186X VL - 29 IS - 7 SP - 964 EP - 972 PB - TMS CY - Warrendale, Pa. AN - OPUS4-7642 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Song, X. A1 - Ma, Y. A1 - Wang, C. A1 - Dietrich, Paul A1 - Unger, Wolfgang A1 - Luo, Y. T1 - Effects of protonation, hydrogen bonding, and photodamaging on X-ray spectroscopy of the amine terminal group in aminothiolate monolayers N2 - The amine headgroup, NH2, in aminothiolate monolayers can often generate unexpectedly rich structures in its N K-edge X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra that are difficult to assign. We have carried out density functional theory (DFT) calculations to study the XPS and NEXAFS of amine headgroup in four different aminothiolate monolayers, namely, aliphatic 11-aminoundecane-1-thiol (AUDT), aromatic 4-aminobenzenethiol (ABT), araliphatic 4-aminophenylbutane-1-thiol (APBT), and 3-(4''-amino-1,1':4',1''-terphenyl-4-yl)propane-1-thiol (ATPT), with the focus on structure changes caused by protonation, hydrogen bonding, and X-ray damaging. Spectra of all possible saturated and unsaturated species, as well as X-ray damage products, such as imine, nitrile, azo species, and cumulative double bonds, have been thoroughly examined. It is found that extra spectral structures observed in the experimental XPS spectra do not result from protonation but from the formation of a primary ammonium. The X-ray excitation can induce cross-linking between two neighboring molecules to form different complexes that contribute to the π* features in NEXAFS spectra. KW - Surface analysis KW - Spectrum simulation KW - X-ray absorption spectroscopy KW - Self assembling monolayer PY - 2012 DO - https://doi.org/10.1021/jp302716w SN - 1932-7447 SN - 1089-5639 VL - 116 IS - 23 SP - 12649 EP - 12654 PB - Soc. CY - Washington, DC AN - OPUS4-26255 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Westwood, S. A1 - Josephs, R. A1 - Daireaux, A. A1 - Wielgosz, R. A1 - Davies, S. A1 - Wang, H. A1 - Rodrigues, J. A1 - Wollinger, W. A1 - Windust, A. A1 - Kang, M. A1 - Fuhai, S. A1 - Philipp, Rosemarie A1 - Kuhlich, Paul A1 - Wong, S.-K. A1 - Shimizu, Y. A1 - Pérez, M. A1 - Avila, M. A1 - Fernandes-Whaley, M. A1 - Prevoo, D. A1 - de Vos, J. A1 - Visser, R. A1 - Archer, M. A1 - LeGoff, T. A1 - Wood, S. A1 - Bearden, D. A1 - Bedner, M. A1 - Boroujerdi, A. A1 - Duewer, D. A1 - Hancock, D. A1 - Lang, B. A1 - Porter, B. A1 - Schantz, M. A1 - Sieber, J. A1 - White, E. A1 - Wise, S. A. T1 - Final report on key comparison CCQM-K55.a (estradiol): an international comparison of mass fraction purity assignment of estradiol N2 - Under the auspices of the Organic Analysis Working Group (OAWG) of the Comité Consultatif pour la Quantité de Matière (CCQM) a key comparison, CCQM K55.a, was coordinated by the Bureau International des Poids et Mesures (BIPM) in 2009/2010. Eleven national measurement institutes and the BIPM participated. Participants were required to assign the mass fraction of estradiol present as the main component in the comparison sample (CCQM-K55.a) which consisted of a bulk estradiol hemihydrate material obtained from a commercial supplier that had been extensively but not exhaustively dried prior to sub-division into the units supplied for the comparison. Estradiol was selected to be representative of the performance of a laboratory's measurement capability for the purity assignment of organic compounds of medium structural complexity [molar mass range 300–500 Da] and low polarity (pKOW < -2) for which related structure impurities can be quantified by capillary gas phase chromatography (GC) or by high performance liquid chromatography (LC). The majority of participants used a mass balance approach to determine the estradiol content. The key comparison reference value (KCRV) for estradiol in CCQM-K55.a was assigned by combination of KCRVs assigned by consensus from participant results for each orthogonal impurity class. This allowed participants to demonstrate the efficacy (or otherwise) of their implementation of the mass balance approach and to demonstrate that their assigned value for the main component agreed with the KCRV through use of internally consistent contributing methods. The KCRV for the estradiol content of the material was 984.3 mg/g with a combined standard uncertainty of 0.42 mg/g. The individual participant results showed that a relative expanded uncertainty for the purity assignment of 0.2% is a reasonable estimate of the best achievable result by an individual laboratory for a material of this complexity available in this amount at this level of purity. The relative expanded uncertainties reported by laboratories having results consistent with the KCRV ranged from 0.2% to 0.8%. The review of results that were biased from the KCRV showed that two major analytical challenges are posed by the material: the measurement of its water content and controlling for related substance artefact formation during the analysis process. The results displaying a positive bias relative to the KCRV (overestimation of estradiol content) were due to underestimation of the water content of the material, while those with a negative bias (underestimation of estradiol) overestimated the total related substance impurities through a failure to detect and control for artefact formation arising from in situ oxidative dimerization of estradiol in neutral solution prior to analysis. There was however good agreement between all participants in the identification and the quantification of the individual related structure impurities actually present in the sample. The comparison also demonstrated the utility of high-field 1H NMR for both quantitative and qualitative analysis of high purity compounds. It is noted that all the participants who used qNMR as a major or contributing technique and included it as part of, combined it or confirmed it with a conventional 'mass balance' data estimate, obtained results consistent with the KCRV. PY - 2012 DO - https://doi.org/10.1088/0026-1394/49/1A/08009 SN - 0026-1394 SN - 1681-7575 VL - 49 IS - 1A Tech. Suppl. / 08009 SP - 1 EP - 33 PB - Inst. of Physics Publ. CY - Bristol AN - OPUS4-26411 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Westwood, S. A1 - Josephs, R. A1 - Choteau, T. A1 - Daireaux, A. A1 - Mesquida, C. A1 - Wielgosz, R. A1 - Rosso, A. A1 - de Arechavaleta, M.R. A1 - Davies, S. A1 - Wang, H. A1 - do Rego, E.C.P. A1 - Rodrigues, J.M. A1 - de Freitas Guimaraes, E. A1 - Sousa, M.V.B. A1 - Monteiro, T.M. A1 - das Neves Valente, L.A. A1 - Violante, F.G.M. A1 - Almeida, R. R. R. A1 - Quaresma, M.C.B. A1 - Nogueira, R. A1 - Windust, A. A1 - Dai, X. A1 - Li, X. A1 - Zhang, W. A1 - Li, M. A1 - Shao, M. A1 - Wei, C. A1 - Wong, S.-K. A1 - Cabillic, J. A1 - Gantois, F. A1 - Philipp, Rosemarie A1 - Pfeifer, Dietmar A1 - Hein, Sebastian A1 - Klyk-Seitz, Urszula-Anna A1 - Ishikawa, K. A1 - Castro, E. A1 - Gonzalez, N. A1 - Krylov, A. A1 - Lin, T.T. A1 - Kooi, L.T. A1 - Fernandes-Whaley, M. A1 - Prévoo, D. A1 - Archer, M. A1 - Visser, R. A1 - Nlhapo, N. A1 - de Vos, B. A1 - Ahn, S. A1 - Pookrod, P. A1 - Wiangnon, K. A1 - Sudsiri, N. A1 - Muaksang, K. A1 - Cherdchu, C. A1 - Gören, A.C. A1 - Bilsel, M. A1 - LeGoff, T. A1 - Bearden, D. A1 - Bedner, M. A1 - Duewer, D. A1 - Hancock, D. A1 - Lang, B. A1 - Lippa, K. A1 - Schantz, M. A1 - Sieber, j. T1 - Final report on key comparison CCQM-K55.b (aldrin): An international comparison of mass friction purity assignment of aldrin N2 - Under the auspices of the Organic Analysis Working Group (OAWG) of the Comité Consultatif pour la Quantité de Matière (CCQM) a key comparison, CCQM K55.b, was coordinated by the Bureau International des Poids et Mesures (BIPM) in 2010/2011. Nineteen national measurement institutes and the BIPM participated. Participants were required to assign the mass fraction of aldrin present as the main component in the comparison sample for CCQM-K55.b which consisted of technical grade aldrin obtained from the National Measurement Institute Australia that had been subject to serial recrystallization and drying prior to sub-division into the units supplied for the comparison. Aldrin was selected to be representative of the performance of a laboratory's measurement capability for the purity assignment of organic compounds of medium structural complexity [molar mass range 300 Da to 500 Da] and low polarity (pKOW < -2) for which related structure impurities can be quantified by capillary gas phase chromatography (GC). The key comparison reference value (KCRV) for the aldrin content of the material was 950.8 mg/g with a combined standard uncertainty of 0.85 mg/g. The KCRV was assigned by combination of KCRVs assigned by consensus from participant results for each orthogonal impurity class. The relative expanded uncertainties reported by laboratories having results consistent with the KCRV ranged from 0.3% to 0.6% using a mass balance approach and 0.5% to 1% using a qNMR method. The major analytical challenge posed by the material proved to be the detection and quantification of a significant amount of oligomeric organic material within the sample and most participants relying on a mass balance approach displayed a positive bias relative to the KCRV (overestimation of aldrin content) in excess of 10 mg/g due to not having adequate procedures in place to detect and quantify the non-volatile content–specifically the non-volatile organics content–of the comparison sample. There was in general excellent agreement between participants in the identification and the quantification of the total and individual related structure impurities, water content and the residual solvent content of the sample. The comparison demonstrated the utility of 1H NMR as an independent method for quantitative analysis of high purity compounds. In discussion of the participant results it was noted that while several had access to qNMR estimates for the aldrin content that were inconsistent with their mass balance determination they decided to accept the mass balance result and assumed a hidden bias in their NMR data. By contrast, laboratories that placed greater confidence in their qNMR result were able to resolve the discrepancy through additional studies that provided evidence of the presence of non-volatile organic impurity at the requisite level to bring their mass balance and qNMR estimates into agreement. PY - 2012 DO - https://doi.org/10.1088/0026-1394/49/1A/08014 SN - 0026-1394 SN - 1681-7575 VL - 49 IS - CCQM-K55.b Final Report October 2012 SP - 1 EP - 41 PB - Inst. of Physics Publ. CY - Bristol AN - OPUS4-26831 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - INPR A1 - Ganose, Alex 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 A1 - Clary, Jacob A1 - Cohen, Orion A1 - Ertural, Christina A1 - George, Janine A1 - Gallant, Max A1 - George, Janine A1 - Gerits, Sophie A1 - Goodall, Rhys A1 - Guha, Rishabh A1 - Hautier, Geoffroy A1 - Horton, Matthew A1 - Kaplan, Aaron A1 - Kingsbury, Ryan A1 - Kuner, Matthew A1 - Li, Bryant A1 - Linn, Xavier A1 - McDermott, Matthew A1 - Rohith Srinivaas Mohanakrishnan, A1 - Naik, Aakash A1 - Neaton, Jeffrey A1 - Persson, Kristin A1 - Petretto, Guido A1 - Purcell, Thomas A1 - Ricci, Francesco A1 - Rich, Benjamin A1 - Riebesell, Janosh A1 - Rignanese, Gian-Marco A1 - Rosen, Andrew 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 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 - DFT KW - Digitalisation KW - Materials design KW - Machine learning KW - Machine learned interatomic potentials PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-624487 DO - https://doi.org/10.26434/chemrxiv-2025-tcr5h SN - 2573-2293 SP - 1 EP - 66 PB - American Chemical Society (ACS) CY - Washington, D.C. AN - OPUS4-62448 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Anderhalten, L. A1 - Silva, R. V. A1 - Morr, A. A1 - Wang, S. A1 - Smorodchenko, A. A1 - Saatz, Jessica A1 - Traub, Heike A1 - Mueller, S. A1 - Boehm-Sturm, P. A1 - Rodriguez-Sillke, Y. A1 - Kunkel, D. A1 - Hahndorf, J. A1 - Paul, F. A1 - Taupitz, M. A1 - Sack, I. A1 - Infante-Duarte, C. T1 - Different Impact of Gadopentetate and Gadobutrol on Inflammation-Promoted Retention and Toxicity of Gadolinium Within the Mouse Brain N2 - Objectives: Using a murine model of multiple sclerosis, we previously showed that repeated administration of gadopentetate dimeglumine led to retention of gadolinium (Gd) within cerebellar structures and that this process was enhanced with inflammation. This study aimed to compare the kinetics and retention profiles of Gd in inflamed and healthy brains after application of the macrocyclic Gd-based contrast agent (GBCA) gadobutrol or the linear GBCA gadopentetate. Moreover, potential Gd-induced neurotoxicity was investigated in living hippocampal slices ex vivo. Materials and Methods: Mice at peak of experimental autoimmune encephalomyelitis (EAE; n = 29) and healthy control mice (HC; n = 24) were exposed to a cumulative dose of 20 mmol/kg bodyweight of either gadopentetate dimeglumine or gadobutrol (8 injections of 2.5 mmol/kg over 10 days). Magnetic resonance imaging (7 T) was performed at baseline as well as at day 1, 10, and 40 post final injection (pfi) of GBCAs. Mice were sacrificed after magnetic resonance imaging and brain and blood Gd content was assessed by laser ablation-inductively coupled plasma (ICP)-mass spectrometry (MS) and ICP-MS, respectively. In addition, using chronic organotypic hippocampal slice cultures, Gd-induced neurotoxicity was addressed in living brain tissue ex vivo, both under control or inflammatory (tumor necrosis factor α [TNF-α] at 50 ng/μL) conditions. Results: Neuroinflammation promoted a significant decrease in T1 relaxation times after multiple injections of both GBCAs as shown by quantitative T1 mapping of EAE brains compared with HC. This corresponded to higher Gd retention within the EAE brains at 1, 10, and 40 days pfi as determined by laser ablation-ICP-MS. In inflamed cerebellum, in particular in the deep cerebellar nuclei (CN), elevated Gd retention was observed until day 40 after last gadopentetate application (CN: EAE vs HC, 55.06 ± 0.16 μM vs 30.44 ± 4.43 μM). In contrast, gadobutrol application led to a rather diffuse Gd content in the inflamed brains, which strongly diminished until day 40 (CN: EAE vs HC, 0.38 ± 0.08 μM vs 0.17 ± 0.03 μM). The analysis of cytotoxic effects of both GBCAs using living brain tissue revealed an elevated cell death rate after incubation with gadopentetate but not gadobutrol at 50 mM. The cytotoxic effect due to gadopentetate increased in the presence of the inflammatory mediator TNF-α (with vs without TNF-α, 3.15% ± 1.18% vs 2.17% ± 1.14%; P = 0.0345). Conclusions: In the EAE model, neuroinflammation promoted increased Gd retention in the brain for both GBCAs. Whereas in the inflamed brains, efficient clearance of macrocyclic gadobutrol during the investigated time period was observed, the Gd retention after application of linear gadopentetate persisted over the entire observational period. Gadopentetate but not gadubutrol appeared to be neurotoxic in an ex vivo paradigm of neuronal inflammation. KW - Imaging KW - ICP-MS KW - Gadolinium KW - Contrast agent KW - Laser ablation KW - Brain KW - Multiple sclerosis PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-546910 DO - https://doi.org/10.1097/RLI.0000000000000884 SN - 0020-9996/22/0000–0000 VL - 57 IS - 10 SP - 677 EP - 688 PB - Wolters Kluwer N.V. CY - Alphen aan den Rijn, The Netherlands AN - OPUS4-54691 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Yang, Keke A1 - Wang, Zhuoqun A1 - Haak, Viktor A1 - Olfert, Viktoria A1 - El-Sari, Bassel A1 - Hein, David A1 - Biegler, Max A1 - Rethmeier, Michael A1 - Meschut, Gerson T1 - A novel welding schedule for expanding the expulsion-free process window in resistance spot welding of dissimilar joints with ultra-high strength steel N2 - This study introduces a novel approach to expanding the maximum expulsion-free process window in resistance spot welding (RSW) of dissimilar joints between ultra-high strength steel (UHSS) and mild steel. Quantitative analysis revealed that expulsion is driven by the interaction between nugget growth rate and plastic shell thickness. Based on this finding, the welding schedule was optimized by applying a preheating current to form an initial plastic shell, followed by a ramp-up current profile during the main welding phase. Welding simulations indicated that the ramp-up current slowed nugget growth, improved plastic shell formation, and prevented nugget breakthrough, thereby reducing the risk of expulsion. Experimental validation showed a 19 % increase in maximum expulsion-free heat input, with the nugget diameter increasing by 7.6 % to 8.94 mm compared to the reference welding schedule. Furthermore, even when expulsion occurred beyond the process window, this optimization delayed its occurrence, minimizing its impact on spot weld quality. Finally, the optimized welding schedule also exhibited significant robustness. Despite a 2 mm initial gap disturbance, the maximum expulsionfree heat input increased by 57 %, while the nugget diameter grew by 30 % to 8.92 mm. These results confirm that the proposed approach effectively extends the process window by preventing expulsion and enhances process stability. KW - Expulsion KW - Resistance spot welding KW - Finite element modelling KW - Preheating KW - Ultra-high-strength steel PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-626877 DO - https://doi.org/10.1016/j.jmapro.2025.02.009 SN - 2212-4616 VL - 137 SP - 306 EP - 309 PB - Elsevier BV AN - OPUS4-62687 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Chakraborty, J. A1 - Wang, Xin A1 - Stolinski, M. T1 - Analysis of Sensitivity of Distance between Embedded Ultrasonic Sensors and Signal Processing on Damage Detectability in Concrete Structures N2 - Damage detection of reinforced concrete (RC) structures is becoming a more attractive domain due to the safety issues arising in the last few decades. The damage in concrete can be caused by excessive exploitation of the structure or environmental effects. The cracks in concrete can be detected by different nondestructive testing methods. However, the available methods used for this purpose have numerous limitations. The technologies available in the market nowadays have difficulties detecting slowly progressive, locally limited damage. In addition, some of These methods cannot be applied, especially in hard-to-reach areas in the superstructures. In order to avoid these deficiencies, an embedded ultrasonic methodology can be used to detect cracks in RC structures. In this study, the methodology of crack detection supported with the advanced Signal processing algorithm was proposed and verified on RC structures of various types, and cracks occurring between embedded sensors can be detected. Moreover, different pairs of ultrasonic sensors located in the considered structures are used for the analysis of the sensitivity of distance between them. It is shown that the ultrasonic sensors placed in the range of 1.5–2 m can detect cracks, even when the other methods failed to detect changes in the structure. The obtained results confirmed that diffuse ultrasonic sensor methodology is able to monitor real structures more effectively than traditional techniques. KW - Ultrasound KW - Coda wave interferometry KW - Structural health monitoring PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-543624 DO - https://doi.org/10.3390/acoustics4010007 VL - 4 IS - 1 SP - 89 EP - 110 PB - MDPI CY - Basel, Schweiz AN - OPUS4-54362 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Niederleithinger, Ernst A1 - Wang, Xin A1 - Herbrand, M. A1 - Müller, M. T1 - Processing ultrasonic data by coda wave interferometry to monitor load tests of concrete beams N2 - Ultrasonic transmission measurements have been used for decades to monitor concrete elements, mostly on a laboratory scale. Recently, coda wave interferometry (CWI), a technique adapted from seismology, was introduced to civil engineering experiments. It can be used to reveal subtle changes in concrete laboratory samples and even large structural elements without having a transducer directly at the place where the change is taking place. Here, several load tests until failure on large posttensioned concrete beams have been monitored using networks of embedded transducers. To detect subtle effects at the beginning of the experiments and cope with severe changes due to cracking close to failure, the coda wave interferometry procedures had to be modified to an adapted step-wise approach. Using this methodology, we were able to monitor stress distribution and localize large cracks by a relatively simple technique. Implementation of this approach on selected real structures might help to make decisions in infrastructure asset management. KW - Ultrasound KW - Concrete KW - Monitoring KW - Coda wave interferometry KW - Embedded transducers PY - 2018 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-452328 DO - https://doi.org/10.3390/s19010147 SN - 1424-8220 VL - 19 IS - 1 SP - Article 147, 1 EP - 13 PB - MDPI CY - Basel AN - OPUS4-45232 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Chakraborty, J. A1 - Wang, Xin A1 - Stolinski, M. T1 - Damage Detection in Multiple RC Structures Based on Embedded Ultrasonic Sensors and Wavelet Transform N2 - This paper summarizes the results of research aimed at assessing cracks in reinforced concrete structures using embedded ultrasonic sensors. The diffuse ultrasonic waves were considered to evaluate the health status of the tested structures. There are different algorithms used to detect cracks in the structure, but most studies have been performed on benchmark reinforced concrete (RC) structures and in laboratory conditions. Since there were difficulties with the validity of Damage detection in real structures in the presence of environmental changes and noises, the application of advanced signal processing methods was necessary. Therefore, the wavelet transform was applied to process ultrasonic signals acquired from multiple civil structures. It is shown that the ultrasonic sensors with an applied wavelet transform algorithm on collected signals can successfully detect cracks in the laboratory as well as in a real environment. Experimental results showed a perfect match for detecting damage and quasi-static load in the presence of environmental changes. The results were confirmed with other techniques. In addition, designing an extra filter for removing noises can be avoided by using the applied algorithms. The obtained results confirmed that diffuse ultrasonic sensor methodology with the proposed algorithm is useful and effective in Monitoring real RC structures, and it is better than traditional techniques. KW - Ultrasound KW - Damage KW - Detection KW - Concrete KW - Wavelet PY - 2021 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-523089 DO - https://doi.org/10.3390/buildings11020056 VL - 11 IS - 2 SP - 56 PB - MDPI AN - OPUS4-52308 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Niederleithinger, Ernst A1 - Wang, Xin A1 - Mierschke, Vivien A1 - Bertschat, Anja Sophie T1 - Concepts from seismic interferometry transferred to sonic and ultrasonic concrete inspection and monitoring N2 - Seismic interferometry (SI) deals either with the sensible detection of changes in the subsurface or with the reconstruction of virtual signals between two receivers by crosscorrelation of signals from diffuse sources. These concepts can be applied in NDT in civil engineering for various purposes, e. g. to detect changes in bridges. Here it is demonstrated using data from a reference structure on our test site. Practical applications can be expected in the very near future. T2 - 12th European Conference on Non-Destructive Testing (ECNDT 2018) CY - Gothenburg, Sweden DA - 11.6.2018 KW - Ultrasound KW - Concrete KW - Monitoring KW - Coda KW - Interferometry PY - 2018 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-468465 UR - http://www.ndt.net/?id=22760 SN - 1435-4934 VL - 23 IS - 8 SP - 1 EP - 2 PB - NDT.net CY - Kirchwald AN - OPUS4-46846 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Wang, Xin A1 - Chakraborty, J. A1 - Bassil, A. A1 - Niederleithinger, Ernst T1 - Detection of Multiple Cracks in Four-Point Bending Tests Using the Coda Wave Interferometry Method N2 - The enlargement of the cracks outside the permitted dimension is one of the main causes for the reduction of service life of Reinforced Concrete (RC) structures. Cracks can develop due to many causes such as dynamic or static load. When tensile stress exceeds the tensile strength of RC, cracks appear. Traditional techniques have limitations in early stage damage detection and localisation, especially on large-scale structures. The ultrasonic Coda Wave Interferometry (CWI) method using diffuse waves is one of the most promising methods to detect subtle changes in heterogeneous materials, such as concrete. In this paper, the assessment of the CWI method applied for multiple cracks opening detection on two specimens based on four-point bending test is presented. Both beams were monitored using a limited number of embedded Ultrasonic (US) transducers as well as other transducers and techniques (e.g., Digital Image Correlation (DIC), LVDT sensors, strain gauges, and Fiber Optics Sensor (FOS)). Results show that strain change and crack formation are successfully and efficiently detected by CWI method even earlier than by the other techniques. The CWI technique using embedded US transducers is undoubtedly a feasible, efficient, and promising method for long-term monitoring on real infrastructure. KW - Coda wave interferometry KW - Reinforced concrete KW - Cracks KW - SHM KW - Damage detection PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-506666 DO - https://doi.org/10.3390/s20071986 VL - 20 IS - 7 SP - 1 EP - 17 PB - MDPI CY - Basel AN - OPUS4-50666 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Biegler, M. A1 - Wang, J. A1 - Kaiser, L. A1 - Rethmeier, Michael T1 - Automated Tool-Path Generation for Rapid Manufacturing of Additive Manufacturing Directed Energy Deposition Geometries N2 - In additive manufacturing (AM) directed energy deposition (DED), parts are built by welding layers of powder or wire feedstock onto a substrate with applications for steel powders in the fields of forging tools, spare parts, and structural components for various industries. For large and bulky parts, the choice of toolpaths influences the build rate, the mechanical performance, and the distortions in a highly geometry-dependent manner. With weld-path lengths in the range of hundreds of meters, a reliable, automated tool-path generation is essential for the usability of DED processes. This contribution presents automated tool-path generation approaches and discusses the results for arbitrary geometries. Socalled “zig-zag” and “contour-parallel” processing strategies are investigated and the tool-paths are automatically formatted into machine-readable g-code for experimental validation to build sample geometries. The results are discussed in regard to volume-fill, microstructure, and porosity in dependence of the path planning according to photographs and metallographic cross-sections. KW - Porosity KW - Path planning KW - Mechanical properties KW - Laser metal deposition KW - Additive manufacturing PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-510454 DO - https://doi.org/10.1002/srin.202000017 VL - 91 IS - 11 SP - 2000017 PB - WILEY-VCH Verlag GmbH & co. KGaA CY - Weinheim AN - OPUS4-51045 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -