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 - Lopez-Heredia, M.A. A1 - Gildenhaar, Renate A1 - Berger, Georg A1 - Linow, Ulf A1 - Wirth, Cynthia A1 - Günster, Jens A1 - Houshmand, A. A1 - Stiller, M. A1 - Knabe-Ducheyne, C. T1 - Effect of stressed and unstressed cell culture environments on the viability of MC3T3 cells with calcium phosphates T2 - ISACB-6 - International symposium on apatite and correlative biomaterials CY - Nantes, France DA - 2013-06-05 KW - Cell culture media KW - Fetal bovine serum KW - Stressed KW - Unstressed KW - Calcium alkaline orthophosphates PY - 2013 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-299387 DO - https://doi.org/10.4172/2090-5025.S1-002 SN - 2090-5017 SN - 2090-5025 N1 - Geburtsname von Wirth, Cynthia: Gomes, C. M. - Birth name of Wirth, Cynthia: Gomes, C. M. SP - 1 EP - 3(?) PB - Ashdin AN - OPUS4-29938 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zocca, Andrea A1 - Elsayed, H. A1 - Bernardo, E. A1 - Wirth, Cynthia A1 - Lopez-Heredia, M.A. A1 - Knabe, C. A1 - Colombo, P. A1 - Günster, Jens T1 - 3D-printed silicate porous bioceramics using a non-sacrificial preceramic polymer binder N2 - Silicate bioceramics possess an excellent bioactivity; however, shaping them into complex geometries is still challenging. Therefore, this paper aims to present a new strategy for the shaping of a bioglass-ceramic with controlled geometry and properties starting from a glass powder combined with a preceramic polymer, i.e. a silicon resin, and reactive fillers. The powder-based three-dimensional (3D)-printing of wollastonite (CaSiO3)-based silicate bioceramic parts was demonstrated in this work. The resin plays a dual role, as it not only acts as a non-sacrificial binder for the filler powders in the printing process but it also reacts with the fillers to generate the desired bioceramic phases. The mechanical and physical properties, i.e. ball-on-three-balls test, density, porosity and morphology, were evaluated in 3D-printed discs. These samples possessed a total porosity around 64 vol% and a biaxial flexural strength around 6 MPa. The raw materials used in this work also enabled the 3D-printing of scaffolds possessing a designed multi-scale porosity, suitable bioceramic phase assemblage and a compressive strength of 1 MPa (for cylindrical scaffolds with total porosity ~80 vol%). Solubility in TRIS/HCl and in vitro assays, i.e. viability, cytotoxicity and apoptosis assays, were also performed. In vitro tests indicated good cell viability and no cytotoxicity effect on the cells. KW - KNN KW - Glass microspheres PY - 2015 DO - https://doi.org/10.1088/1758-5090/7/2/025008 SN - 1758-5082 VL - 7 IS - 2 SP - 025008 PB - IOP Publ. CY - Philadelphia AN - OPUS4-34957 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Santos, C.I.L. A1 - Machado, W.S. A1 - Wegner, Karl David A1 - Gontijo, L.A.P. A1 - Bettini, J. A1 - Schiavon, M.A. A1 - Reiss, P. A1 - Aldakov, D. T1 - Hydrothermal Synthesis of Aqueous-Soluble Copper Indium Sulfide Nanocrystals and Their Use in Quantum Dot Sensitized Solar Cells N2 - facile hydrothermal method to synthesize water-soluble copper indium sulfide (CIS) nanocrystals (NCs) at 150 degrees C is presented. The obtained samples exhibited three distinct photoluminescence peaks in the red, green and blue spectral regions, corresponding to three size fractions, which could be separated by means of size-selective precipitation. While the red and green emitting fractions consist of 4.5 and 2.5 nm CIS NCs, the blue fraction was identified as in situ formed carbon nanodots showing excitation wavelength dependent emission. When used as light absorbers in quantum dot sensitized solar cells, the individual green and red fractions yielded power conversion efficiencies of 2.9% and 2.6%, respectively. With the unfractionated samples, the efficiency values approaching 5% were obtained. This improvement was mainly due to a significantly enhanced photocurrent arising from complementary panchromatic absorption. KW - Aqueous quantum dot KW - Solar cells KW - CUINS2 nanocrystals KW - Colloidal semiconductor nanocrystals PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-517983 DO - https://doi.org/10.3390/nano10071252 VL - 10 IS - 7 SP - 1252 PB - MDPI AN - OPUS4-51798 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Lee, J.J. A1 - Buurman, Merwe A1 - Rice, C.A. A1 - Suhm, M.A. A1 - Stamm, A. A1 - Zimmer, M. A1 - Gerhards, M. T1 - Adaptive aggregation of peptide model systems N2 - Jet-cooled infrared spectra of acetylated glycine, alanine, and dialanine esters and their dimers are reported in the amide A and amide I–III regions. They serve as particularly simple peptide aggregation models and are found to prefer a single backbone conformation in the dimer that is different from the most stable monomer backbone conformation. In the case of alanine, evidence for topology-changing chirality discrimination upon dimer formation is found. The jet spectroscopic results are compared to gas phase spectra and quantum chemical calculations. They provide reliable benchmarks for the evaluation of the latter in the field of peptide interactions. KW - Jet-cooled infrared spectra KW - Peptide aggregation KW - Quantum chemical calculations PY - 2013 DO - https://doi.org/10.1021/jp400056n SN - 1089-5639 SN - 1520-5215 N1 - Geburtsname von Buurman, Merwe: Albrecht, M. - Birth name of Buurman, Merwe: Albrecht, M. VL - 117 IS - 32 SP - 7050 EP - 7063 PB - Soc. CY - Washington, DC AN - OPUS4-29025 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hernández-Gómez, R. A1 - Tuma, Dirk A1 - Villamanan, M.A. A1 - Mondéjar, M.E. A1 - Chamorro, C.R. T1 - Accurate thermodynamic characterization of a synthetic coal mine methane mixture N2 - In the last few years, coal mine methane (CMM) has gained significance as a potential non-conventional gas fuel. The progressive depletion of common fossil fuels reserves and, on the other hand, the positive estimates of CMM resources as a by-product of mining promote this fuel gas as a promising alternative fuel. The increasing importance of its exploitation makes it necessary to check the capability of the present-day models and equations of state for natural gas to predict the thermophysical properties of gases with a considerably different composition, like CMM. In this work, accurate density measurements of a synthetic CMM mixture are reported in the temperature range from (250 to 400) K and pressures up to 15 MPa, as part of the research project EMRP ENG01 of the European Metrology Research Program for the characterization of non-conventional energy gases. Experimental data were compared with the densities calculated with the GERG-2008 equation of state. Relative deviations between experimental and estimated densities were within a 0.2% band at temperatures above 275 K, while data at 250 K as well as at 275 K and pressures above 10 MPa showed higher deviations. KW - Coal mine methane KW - Density measurements KW - Single sinker densimeter KW - GERG-2008 equation of state PY - 2014 DO - https://doi.org/10.1016/j.jct.2013.09.023 SN - 0021-9614 VL - 68 SP - 253 EP - 259 PB - Academic Press CY - London [u.a.] AN - OPUS4-29450 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Stinville, J.C. A1 - Charpagne, M.A. A1 - Maaß, Robert A1 - Proudhon, H. A1 - Ludwig, W. A1 - Callahan, P.G. A1 - Wang, F. A1 - Beyerlein, I.J. A1 - Echlin, M.P. A1 - Pollock, T.M. T1 - Insights into Plastic Localization by Crystallographic Slip from Emerging Experimental and Numerical Approaches N2 - Advanced experimental and numerical approaches are being developed to capture the localization of plasticity at the nanometer scale as a function of the multiscale and heterogeneous microstructure present in metallic materials. These innovative approaches promise new avenues to understand microstructural effects on mechanical properties, accelerate alloy design, and enable more accurate mechanical property prediction. This article provides an overview of emerging approaches with a focus on the localization of plasticity by crystallographic slip. New insights into the mechanisms and mechanics of strain localization are addressed. The consequences of the localization of plasticity by deformation slip for mechanical properties of metallic materials are also detailed. KW - Slip localization KW - Metallic materials KW - Experimental and numerical techniques KW - Mechanical properties KW - Plasticity PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-578398 DO - https://doi.org/10.1146/annurev-matsci-080921-102621 SN - 1531-7331 VL - 53 SP - 275 EP - 317 AN - OPUS4-57839 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -