TY - JOUR A1 - Jeromenok, J. A1 - Böhlmann, W. A1 - Jäger, Christian A1 - Weber, J. T1 - Carbon dioxide adsorption in Betulin-based micro- and macroporous polyurethanes N2 - Separation of CO2. Microporous polyurethane networks were prepared based on a renewable resource. Betulin, extracted from birch bark, is used as a structure-directing diol monomer in A3-B2 monomers. The resulting microporous networks show very promising CO2/N2 selectivities. The state of adsorbed CO2 is analyzed by in situ NMR spectroscopy, and pure physisorption is proven. The preparation of monolithic materials is demonstrated as well. KW - Carbon dioxide KW - Gas adsorption KW - Microporous polymers KW - Renewable resources KW - Solid state NMR spectroscopy PY - 2013 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-304431 DO - https://doi.org/10.1002/open.201200045 SN - 2191-1363 VL - 2 IS - 1 SP - 17 EP - 20 PB - Wiley-VCH-Verl. CY - Weinheim AN - OPUS4-30443 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Debatin, F. A1 - Behrens, K. A1 - Weber, J. A1 - Baburin, I. A. A1 - Thomas, A. A1 - Schmidt, J. A1 - Senkovska, I. A1 - Kaskel, S. A1 - Kelling, A. A1 - Hedin, N. A1 - Bacsik, Z. A1 - Leoni, S. A1 - Seifert, G. A1 - Jäger, Christian A1 - Günter, C. A1 - Schilde, U. A1 - Friedrich, A. A1 - Holdt, H.-J. T1 - An isoreticular family of microporous metal-organic frameworks based on zinc and 2-substituted imidazolate-4-amide-5-imidate: syntheses, structures and properties N2 - We report on a new series of isoreticular frameworks based on zinc and 2-substituted imidazolate-4-amide-5-imidate (IFP-1–4, IFP=imidazolate framework Potsdam) that form one-dimensional, microporous hexagonal channels. Varying R in the 2-substitued linker (R=Me (IFP-1), Cl (IFP-2), Br (IFP-3), Et (IFP-4)) allowed the channel diameter (4.0–1.7 Å), the polarisability and functionality of the channel walls to be tuned. Frameworks IFP-2, IFP-3 and IFP-4 are isostructural to previously reported IFP-1. The structures of IFP-2 and IFP-3 were solved by X-ray crystallographic analyses. The structure of IFP-4 was determined by a combination of PXRD and structure modelling and was confirmed by IR spectroscopy and 1H MAS and 13C CP-MAS NMR spectroscopy. All IFPs showed high thermal stability (345–400°C); IFP-1 and IFP-4 were stable in boiling water for 7 d. A detailed porosity analysis was performed on the basis of adsorption measurements by using various gases. The potential of the materials to undergo specific interactions with CO2 was investigated by measuring the isosteric heats of adsorption. The capacity to adsorb CH4 (at 298 K), CO2 (at 298 K) and H2 (at 77 K) at high pressure were also investigated. In situ IR spectroscopy showed that CO2 is physisorbed on IFP-1–4 under dry conditions and that both CO2 and H2O are physisorbed on IFP-1 under moist conditions. KW - Adsorption KW - Metal-organic frameworks KW - Microporous materials KW - N,O ligands KW - Zinc PY - 2012 DO - https://doi.org/10.1002/chem.201200889 SN - 0947-6539 SN - 1521-3765 VL - 18 IS - 37 SP - 11630 EP - 11640 PB - Wiley-VCH Verl. CY - Weinheim AN - OPUS4-27725 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Durmaz, V. A1 - Schmidt, Sebastian A1 - Sabri, P. A1 - Piechotta, Christian A1 - Weber, M. T1 - Hands-off linear interaction energy approach to binding mode and affinity estimation of estrogens N2 - With this work we target the development of a predictictive model for the identification of small molecules which bind to the estrogen receptor alpha and, thus, may act as endocrine disruptors. We propose a combined thermodynamic approach for the estimation of preferential binding modes along with corresponding free energy differences using a linear interaction energy (LIE) ansatz. The LIE model is extended by a Monte Carlo approach for the computation of conformational entropies as recently developed by our group. Incorporating the entropy contribution substantially increased the correlation with experimental affinity values. Both squared coefficients for the fitted data as well as the more meaningful leave-one-out cross-validation of predicted energies were elevated up to rFit2 = 0.87 and qLOO2 = 0.82, respectively. All calculations have been performed on a set of 31 highly diverse ligands regarding their structural properties and affinities to the estrogen receptor alpha. Comparison of predicted ligand orientations with crystallographic data retrieved from the Protein database pdb.org revealed remarkable binding mode predictions. KW - Estrogenes KW - Modeling KW - Affinity PY - 2013 DO - https://doi.org/10.1021/ci400392p SN - 1549-9596 SN - 0095-2338 SN - 1549-960X VL - 53 IS - 10 SP - 2681 EP - 2688 CY - Washington, DC AN - OPUS4-29611 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Rethmeier, Michael A1 - Momeni, Kaveh A1 - Schippereit, Christian A1 - Weber, Gert T1 - Einfluss von fertigungsbedingten Spalten auf das Tragverhalten der Widerstandspunktschweißverbindungen aus hochfesten Stählen N2 - In einem Forschungsvorhaben wurde der Einfluss von fertigungsbedingten Spalten von bis zu 3 mm auf das Tragverhalten der Widerstandspunktschweißverbindungen aus Stählen am Beispiel von HX340LAD+Z (Werkstoffnummer 1.0933), HCT780X+Z (1.0943), HCT980C (1.0955) und 22MnB5+AS140 untersucht. Neben spaltabhängigen Schweißbereichen wurden auch statische Festigkeit, dynamische Festigkeit sowie Schwingfestigkeit betrachtet. Schließlich wurden ein Prozesssicherheitskoeffizient sowie eine Prozess-Festigkeits-Kenngröße abgeleitet, mit deren Hilfe der Anwender das Verhalten der Punktschweißverbindungen unter Spalteinfluss beurteilen kann. KW - resistance spot welding KW - strength KW - quality assurance KW - Qualitätssicherung KW - Festigkeit KW - Widerstandspunktschweißen PY - 2016 SN - 0036-7184 VL - 68 IS - 1-2 SP - 22 EP - 27 PB - DVS Media GmbH CY - Düsseldorf AN - OPUS4-35366 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ullner, Christian A1 - Brauser, Stephan A1 - Subaric-Leitis, Andreas A1 - Weber, Gert A1 - Rethmeier, Michael T1 - Determination of local stress-strain properties of resistance spot-welded joints of advanced high-strength steels using the instrumented indentation test N2 - For spot-welded joints, the resistance to mechanical stress depends on the local strength properties and gradients in the weld area. The commonly used methods for investigating the stress–strain behaviour across the weld area are connected with a high level of sample preparation and with considerable limitations in local resolution. A promising method for determining locally resolved stress–strain curves is the instrumented indentation test in connection with the method of representative stress and strain (RS) and the method of artificial neural networks (NNs). The stress–strain properties of the weld nugget and the base metal determined by these two methods are compared and discussed, additionally in relation to the stress–strain curves obtained from the tensile test. The measured Vickers hardness across the weld area is compared with the evaluated local stress–strain properties. Three steels used in automobile manufacturing are investigated: mild steel DC04 and two advanced high-strength steels (TRIP steel HCT690T and martensitic steel HDT 1200M). The results of the two methods (RS and NN) show good correspondence for the base metal area but some significant differences for the weld nugget. Comparing the data across the weld area, no evidence of the presence of residual stress (which would influence the results) was found. KW - Ortsaufgelöst KW - Lokale Spannungs-Dehnungskurven KW - Punktschweißverbindung KW - Instrumentierte Eindringprüfung PY - 2012 DO - https://doi.org/10.1007/s10853-011-5936-3 SN - 0022-2461 SN - 1573-4803 VL - 47 IS - 3 SP - 1504 EP - 1513 PB - Springer Science + Business Media B.V. CY - Norwell, Mass. AN - OPUS4-25276 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Dorau, Kristof A1 - Rückamp, Daniel A1 - Weber, Christian A1 - Scheeder, Georg A1 - Reßing, Ronja A1 - Peth, Stephan A1 - Otto, Philipp A1 - Altmann, Korinna A1 - Fries, Elke A1 - Hoppe, Martin T1 - Characterization and spatial distribution of mesoplastics in an arable soil N2 - AbstractExtraction of plastic particles from soil is challenging and, thus, exceptionally little spatial information on plastic distribution at the field scale has been gathered. However, for environmental risk assessment, adequate sampling should complement coherent plastic profiling. In this study, we investigated the spatial distribution of mesoplastics (MePs; from 5 mm up to 130 mm) in arable soil (Haplic Cambisol) managed intensively by 12 years of compost application. Geo‐referenced samples (n = 128) and five different sampling designs (n = 45) of variable sampling volume (from 2 to 300 L) were collected at a three hectare study site in Northern Germany (0–30 cm soil depth). Soil properties such as pH and soil organic carbon (SOC) were measured to evaluate dispersion measures of these data. In total, we found 259 MePs with a predominance of transparent packaging foils made of polyethylene and coloured fibres of polypropylene. Average particle metrics were a projection area of 47 (3–400) mm2, a Feret diameter of 18.5 (5.4–130) mm and a mass of 1.89 (0.11–221) mg. Caution is advised when measuring the particle mass due to still strongly adhering soil material, especially for fibre bundles with 0.544 mg soil mg−1 particle. We recommend using a 0.1 mol L−1 tetrasodium pyrophosphate solution to purify MePs by removing attached soil before weighing for further environmental risk assessment. The MePs count with a median value of 0.50 (0–3.2) particles kg−1 and median mass of 2.26 (0–221) mg kg−1 featured the highest coefficient of variation (CV) with 103% and 187%, respectively. This is 10–20 times larger in comparison to the CV of SOC (9.2%) and even 50–93 times larger than CV of soil pH (2.2%). This leads to the need of larger sample numbers to delineate plastic metrics in comparison with soil properties to identify a reliable mean value of the field within a predefined allowable error. Mesoplastics in the soil were characterized by a pure nugget effect variogram (no spatial correlation), revealed no intrafield variability and the sample volume yielded inconclusive results. Sampling for plastics in soil should either (i) drastically increase the sample number for a single field or (ii) communicate transparently that the allowable error is by far enhanced in comparison with classical soil properties like pH and SOC. More systematic studies featuring geo‐spatial analysis of MePs and smaller‐sized plastics in soils are required to propose adequate sampling designs across multiple land uses and plastics fingerprints. A larger database would, thereupon, pave the way for best‐practice guides on how to treat ‘outliers’ and search for robust estimators for spatial mapping of plastics in soils. KW - Large microplastics KW - Microplastics PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-617772 DO - https://doi.org/10.1111/ejss.70016 VL - 75 IS - 6 SP - 1 EP - 16 PB - Wiley AN - OPUS4-61777 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -