TY - CONF A1 - Bresch, Harald T1 - Differentielles Mobilitäts Analyse System (DMAS) N2 - Die Bestimmung der Nanopartikelgrößen- und -formverteilung nach OECD TG 125 mit einem Differentiellen Mobilitäts Analyse System (DMAS), auch bekannt als SMPS, wird vorgestellt: - Generelles Messprinzip - Welchen Durchmesser misst die Methode? - Welche Partikel kann diese Methode messen? - Welche Informationen kann diese Methode liefern? - Wo stößt die Methode an ihre Grenzen? - Implementierung und Datenauswertung, - Reporting. Anschließend wurde eine Q&A-Session für DMAS/SMPS organisiert. T2 - BAM Akademie Digitaler Info-Tag "Nano or not Nano" CY - Online meeting DA - 16.02.2023 KW - Partikel KW - Nanopartikel KW - SMPS KW - Größenbestimmung KW - DMAS PY - 2023 AN - OPUS4-58450 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Costache, F. A1 - Valette, S. A1 - Bonse, Jörn T1 - Editorial: Special Issue “Dynamics and Processes at Laser-Irradiated Surfaces—A Themed Issue in Honor of the 70th Birthday of Professor Jürgen Reif” N2 - The Special Issue “Dynamics and Processes at Laser-irradiated Surfaces” is dedicated to the 70th birthday of Jürgen Reif, retired full professor, former Chair of Experimental Physics II of the Faculty of Physics of the Brandenburg University of Technology Cottbus—Senftenberg in Germany. KW - Laser ablation KW - Laser-induced periodic surface structures (LIPSS) KW - Surface functionalization KW - Femtosecond laser PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-569482 DO - https://doi.org/10.3390/nano13030611 SN - 2079-4991 VL - 13 IS - 3 SP - 1 EP - 3 PB - MDPI CY - Basel AN - OPUS4-56948 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Wolff, M. A1 - Wonneberger, R. A1 - Freiberg, K.E. A1 - Hertwig, Andreas A1 - Bonse, Jörn A1 - Giebeler, L. A1 - Koitzsch, A. A1 - Kunz, C. A1 - Weber, H. A1 - Hufenbach, J.K. A1 - Müller, F.A. A1 - Gräf, S. T1 - Formation of laser-induced periodic surface structures on Zr-based bulk metallic glasses with different chemical composition N2 - Bulk metallic glasses (BMG) are amorphous metal alloys known for their unique physical and mechanical properties. In the present study, the formation of femtosecond (fs) laser-induced periodic surface structures (LIPSS) on the Zr-based BMGs Zr46Cu46Al8, Zr61Cu25Al12Ti2, Zr52.5Cu17.9Al10Ni14.6Ti5 (Vit105) and Zr57Cu15.4Al10Ni12.6Nb5 (Vit106) was investigated as a function of their different chemical composition. For this purpose, LIPSS were generated on the sample surfaces in an air environment by fs-laser irradiation (λ = 1025 nm, τ = 300 fs, frep = 100 kHz). The surface topography was characterized by scanning electron microscopy and atomic force microscopy. Moreover, the impact of LIPSS formation on the structure and chemical surface composition was analyzed before and after fs-laser irradiation by X-ray diffraction and X-ray photoelectron spectroscopy as well as by transmission electron microscopy in combination with energy dispersive X-ray spectroscopy. Despite the different chemical composition of the investigated BMGs, the fs-laser irradiation resulted in almost similar properties of the generated LIPSS patterns. In the case of Zr61Cu25Al12Ti2, Vit105 and Vit106, the surface analysis revealed the preservation of the amorphous state of the materials during fs-laser irradiation. The study demonstrated the presence of a native oxide layer on all pristine BMGs. In addition, fs-laser irradiation results in the formation of laser-induced oxide layers of larger thickness consisting of an amorphous ZrAlCu-oxide. The precise laser-structuring of BMG surfaces on the nanoscale provides a versatile alternative to thermoplastic forming of BMG surfaces and is of particular interest for the engineering of functional material surfaces. KW - Bulk metallic glasses KW - Femtosecond laser KW - Laser-induced periodic surface structures (LIPSS) KW - Chemical analysis KW - Oxidation PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-581799 DO - https://doi.org/10.1016/j.surfin.2023.103305 SN - 2468-0230 VL - 42 SP - 1 EP - 11 PB - Elsevier B.V. AN - OPUS4-58179 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Porta-Velilla, L. A1 - Martínez, E. A1 - Frechilla, A. A1 - Castro, M. A1 - de la Fuente, G. F. A1 - Bonse, Jörn A1 - Angurel, L. A. T1 - Grain orientation, angle of incidence, and beam polarization effects on ultraviolet 300 ps-laser-induced nanostructures on 316L stainless steel N2 - Laser-induced periodic surface structures (LIPSS) represent a unique route for functionalizing materials through the fabrication of surface nanostructures. Commercial AISI 316L stainless steel (SS316L) surfaces are laser treated by ultraviolet 300 ps laser pulses in a laser line scanning (LLS) approach. Processing parameters are optimized (pulse energy of 2.08 µJ, pulse repetition frequency of 300 kHz, and suitable laser scan and sample displacement rates) for the generation of low spatial frequency LIPSS over a large 25 × 25 mm2 area. Different angles of incidence of the laser radiation (0°, 30°, and 45°) and different linear laser beam polarizations (s and p) produce a plethora of rippled surface morphologies at distinct grains. Scanning electron microscopy and 2D Fourier transforms, together with calculations of the optical energy deposited at the treated surfaces using Sipe's first-principles electromagnetic scattering theory, are used to study and analyze in detail these surface morphologies. Combined with electron backscattering diffraction, analyses allow associating site-selectively various laser-induced-surface morphologies with the underlying crystalline grain orientation. Resulting grain orientation maps reveal a strong impact of the grain crystallographic orientation on LIPSS formation and point toward possible strategies, like multi-step processes, for improving the manufacturing of LIPSS and their areal coverage of polycrystalline technical materials. KW - Laser-induced periodic surface structures (LIPSS) KW - Steel KW - Grain orientation KW - Electron backscattering diffraction (EBSD) KW - Laser processing PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-588929 DO - https://doi.org/10.1002/lpor.202300589 SN - 1863-8899 SP - 1 EP - 21 PB - Wiley-VCH GmbH CY - Weinheim AN - OPUS4-58892 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Omar, Hassan T1 - Growth Kinetics and Molecular Mobility of the adsorbed Layer of Poly(bisphenol-A Carbonate) (PBAC), Polysulfone (PSU), and Poly (2-Vinyl Pyridine) (P2VP) N2 - Interactions between a polymer and a substrate interface play a vital role in understanding the improvement in thin film material properties as well as serving as a model for nanocomposites. For any non-repulsive polymer-substrate interactions, polymer segments form an irreversibly adsorbed layer and show a slowdown in the glassy dynamics and thus an increase in the thermal glass transition temperature compared to the bulk-like values. The growth kinetics of the adsorbed layer obey a two-step mechanism: formation of immobilized layer with flat segmental conformations and a loosely bound layer with stretched chains pinned to the surface. Here the adsorbed layer was studied for: poly (bisphenol-A carbonate) (PBAC) and polysulfone (PSU), two bulky polymers containing a functional group (phenyl ring) in the backbone and compared to poly (2-vinyl pyridine) (P2VP), where the backbone is a vinyl-derivative and the functional group (pyridine) is in the side chain. The growth kinetics for PBAC and PSU were found to deviate from the well-known mechanism, observed for polymers such as P2VP. Atomic force microscopy and ellipsometry were used for this investigation and was additionally supported by broadband dielectric spectroscopy. T2 - Deutschen Physikalische Gesellschaft (DPG) Tagung CY - Dresden, Germany DA - 26.03.2023 KW - Thin films KW - Adsorbed Layer KW - Broadband dielectric spectroscopy KW - Atomic force microscopy KW - Growth Kinetics PY - 2023 AN - OPUS4-57282 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bonse, Jörn T1 - Probing laser-driven structure formation at extreme scales in space and time N2 - Irradiation of solid surfaces with intense ultrashort laser pulses represents a unique way of depositing energy into materials. It allows to realize states of extreme electronic excitation and/or very high temperature and pressure and to drive materials close to and beyond fundamental stability limits. As a consequence, structural changes and phase transitions often occur along unusual pathways and under strongly nonequilibrium conditions. Due to the inherent multiscale nature — both temporally and spatially—of these irreversible processes, their direct experimental observation requires techniques that combine high temporal resolution with the appropriate spatial resolution and the capability to obtain good quality data on a single pulse/event basis. In this respect, fourth-generation light sources, namely, short wavelength and short pulse free electron lasers (FELs), are offering new and fascinating possibilities. As an example, this talk will discuss the results of scattering experiments carried out at the FLASH free electron laser at DESY (Hamburg, Germany), which allowed us to resolve laser-induced structure formation at surfaces on the nanometer to submicron length scale and in temporal regimes ranging from picoseconds to several nanoseconds with sub-picosecond resolution. The current status and future perspectives in this field via exploiting the unique possibilities of these 4th-generation light sources will be discussed. T2 - Seminar, Instituto de Óptica, CSIC CY - Madrid, Spain DA - 05.10.2023 KW - Laser-induced periodic surface structures (LIPSS) KW - Free electron laser (FEL) KW - Time-resolved scattering KW - Capillary waves PY - 2023 AN - OPUS4-58517 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Spaltmann, Dirk T1 - Improvement of the tribological performance of titanium alloy using FS-laser-induced periodic surface structures in combination with ZDDP and ionic liquid lubricant additives N2 - The performance of titanium alloy (Ti6Al4V) surfaces was investigated in lubricated reciprocating sliding tribological tests (RSTT). Special emphasis was laid on the effect of surface nanostructures in area of contact on the respective friction and wear behaviour. These so-called laser-induced periodic surface structures (LIPSS, ripples) were produced on the titanium alloy surface upon scan processing in air by an ultrashort pulsed femtosecond (fs) laser. As lubricant served two types of base oils, a pure polyalcylene-glycol, and an SAE 0W30 oil containing only antioxidants and temperature stabilizers. Tribological tests were carried out on polished as well as LIPSS covered areas using both types of base oil. A test metrics was established, combining the additive 2-ethylhexyl-zincdithiophosphate (ZDDP) or the ionic liquid [P6,6,6,14] [DEHP] (98% purity) with the respective base oils. The test metrics also considered the orientation of motion with respect to the orientation of the structures formed on the surface. Results are presented which show that the interplay between LIPSS and the local chemistry formed by the respective additives is beneficial for the tribological behaviour of the titanium alloy. Certain combinations of base oil, additive and LIPSS reduced friction and wear significantly in the tribological contact. T2 - 64. Tribologie-Fachtagung CY - Göttingen, Germany DA - 25.09.2023 KW - TiAl64V KW - 100Cr6 KW - Friction KW - Wear KW - LIPSS KW - Lubrication KW - PAG KW - Ionic liquid PY - 2023 AN - OPUS4-58641 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hering, Marcus A1 - Sievers, Jürgen A1 - Curbach, Manfred A1 - Beckmann, Birgit T1 - An Approach to Predicting the Ballistic Limit of Thin Textile-Reinforced Concrete Plates Based on Experimental Results N2 - In this article, a partial selection of experiments on enhancing the impact resistance of structural components with non-metallic, textile-reinforced concrete is discussed. The focus is on the experimental investigations in which the impact resistance of thin, textile-reinforced concrete plates is characterized. The article discusses the materials, fabrics and test setup used. For the experimental work, a drop tower from the Otto Mohr Laboratory, which belongs to the Technische Universtät Dresden, was used. Furthermore, the experimental results are presented and evaluated using different methods. Based on the collected data, a suitable approach to determining the perforation velocity of an impactor through the investigated thin, textile-reinforced concrete plates is shown. KW - Building and Construction KW - Civil and Structural Engineering PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-586692 DO - https://doi.org/10.3390/buildings13092234 VL - 13 IS - 9 SP - 1 EP - 14 PB - MDPI AN - OPUS4-58669 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hertwig, Andreas A1 - François, P. T1 - ELENA Project: Creating a simplified uncertainty calculation for industrial applications N2 - In this workpackage of the ELENA project, we develop a way to express the measurement uncertainty of nanoscale determination of electrical propserties. The method developed aims to be usable for industrial contexts and described in technical documents and standards drafts. Standards and reference samples are used to make traceable measurements available for the end user. T2 - Congrès International de Metrologie CY - Lyon, France DA - 06.03.2023 KW - Nanoscale measurements KW - Electrical properties KW - Optical measurements KW - Surfaces KW - Scanning probe measurements PY - 2023 AN - OPUS4-57155 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Kuchenbecker, Petra T1 - Dynamische Lichtstreuung DLS nach ISO 22412:2017 N2 - Einführung in die Partikelgrößenbestimmung von Nano-Materialien mittels Dynamischer Lichtstreuung. Normative Grundlagen (ISO 22412 und OECD TG 125); Messprinzip, Auswertealgorithmen, Informationsgehalt der Daten, Metadaten, Reporting. T2 - BAM Akademie: Info-Tage "NANO OR NOT NANO" CY - Online meeting DA - 16.02.2023 KW - DLS KW - Particle size KW - Nano PY - 2023 AN - OPUS4-57128 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Kuchenbecker, Petra T1 - Exkurs Partikelgrößenverteilungen N2 - Einführung in die Darstellung der Ergebnisse von Partikelgrößenbestimmungen: Was ist ein Kugeläquivalenzdurchmesser; welche Bedeutung hat die gemessene Mengenart; welche Parameter werden ausgewiesen. Bezug zu Regularien hinsichtlich der Bewertung "Nano- oder nicht Nano-Material. T2 - BAM Akademie: Info-Tage "NANO OR NOT NANO" CY - Online meeting DA - 16.02.2023 KW - Nano material KW - Particle size KW - Size distribution PY - 2023 AN - OPUS4-57127 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Kuchenbecker, Petra T1 - Zentrifugen Sedimentationsverfahren CLS nach ISO 13318 2:2007 N2 - Einführung in die Bestimmung der Partikelgröße von Nano-Materialien mittels Zentrifugen Sedimentationsverfahren CLS nach ISO 13318 2:2007. Normative Grundlagen (einschließlich OECD TG 125), Messprinzip, Auswertung, Vor- und Nachteile der Methode, Metadaten, Reporting. T2 - BAM Akademie: Info-Tage "NANO OR NOT NANO" CY - Online meeting DA - 16.02.2023 KW - CLS KW - Particle size KW - Nano PY - 2023 AN - OPUS4-57129 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hahn, Marc Benjamin T1 - Temperature in micromagnetism: Cell size and scaling effects of the stochastic Landau-Lifshitz equation N2 - The movement of the macroscopic magnetic moment in ferromagnetic systems can be described by the Landau-Lifshitz (LL) or Landau-Lifshitz-Gilbert (LLG) equation. These equations are strictly valid only at absolute zero temperature. To include temperature effects a stochastic version of the LL or LLG equation for a spin density of one per unit cell can be used instead. To apply the stochastic LL to micromagnetic simulations, where the spin density per unit cell is generally higher, a conversion regarding simulation cell size and temperature has to be established. Based on energetic considerations, a conversion for ferromagnetic bulk and thin film systems is proposed. The conversion is tested in micromagnetic simulations which are performed with the Object Oriented Micromagnetic Framework (OOMMF). The Curie temperatures of bulk Nickel, Cobalt and Iron systems as well as Nickel thin-film systems with thicknesses between 6.3 mono layer (ML) and 31ML are determined from micromagnetic simulations. The results show a good agreement with experimentally determined Curie temperatures of bulk and thin film systems when temperature scaling is performed according to the presented model. T2 - #RSCposter 2023 CY - Online meeting DA - 28.02.2023 KW - Exchange interaction KW - Ferromagnetism KW - LLG KW - Landau Lifshitz equation KW - Magnetic moment KW - Magnetic nanoparticles KW - Micromagnetism KW - OOMMF KW - Object oriented micromagnetic framework KW - Stochastic Landau Lifshitz Gilbert equation KW - Temperature scaling PY - 2023 AN - OPUS4-57062 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - de Camargo, Andrea Simone Stucchi T1 - Luminescent multifunctional nanostructures for sensing and theranostics applications N2 - An overview of the work carried out at LEMAF - Laboratory of Spectroscopy of Functional Materials at IFSC/USP was given. The work presented focus on the design, production and functional characterization of multifunctional nanoparticles. T2 - NANOANDES - Latin American School on Nanomaterials and Appllications CY - Araraquara, SP, Brazil DA - 10.10.2023 KW - Multifunctional nanoparticles KW - Upconversion nanoparticles KW - Quantum dots KW - Noble metal nanoparticles PY - 2023 AN - OPUS4-60363 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - de Camargo, Andrea Simone Stucchi T1 - Luminescent multifunctional nanostructures for sensing and theranostics applications N2 - The research carried out at the Laboratory of Spectroscopy of Functional Materials at IFSC/USP, in Brazil, is focused on the synthesis and structural-property correlation of luminescent materials including rare-earth (RE) doped glasses, ceramics and hybrid host-guest materials. For the past five years, we have been particularly interested in the development of single- and multifunctional nanosystems based on core-shell upconversion nanoparticles (UCNP) associated with dyes, organometallic complexes and other organic molecules, for biophotonic and sensing applications. In these systems, we take advantage of energy transfer between the UCNPs and the molecules to either supress or enhance luminescent response. Examples include the possibility of bioimaging and photodynamic therapy of bacteria and cancer cells, simultaneous magnetothermia and thermometry, localized O2 sensing, fast detection and quantification of biological markers (e.g. kidney disease) and microorganisms. On what concerns the development of luminescent sensors - a recently started project, our aim is to develop paper-based platforms for point-of-care devices. In this presentation, an overview of our contributions for the past years and our future aims will be presented with several examples. T2 - ICL2023 - 20th International Conference on Luminescence CY - Paris, France DA - 27.08.2023 KW - Upconversion KW - Sensing KW - Theranostics KW - Nanoparticles KW - Photodynamic therapy PY - 2023 AN - OPUS4-60362 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CHAP A1 - Schartel, Bernhard ED - Hu, Y. ED - Wang, X. T1 - Influence of the Size and Dispersion State of Two-Dimensional Nanomaterials on the Fire Safety of Polymers N2 - Only the nano-scaled structure of the nanocomposite and the dispersion of nanoparticles within the polymer matrix harbor multifunctional potential including superior fire retardancy. Thus, this chapter focuses on the dispersion of nanoplates, based mainly on studies of layered silicates and graphene/graphene-related nanoplates. The nanostructure and properties of the nanocomposites are dependent mainly on thermodynamic and kinetic factors during preparation. Improving nano-dispersion often directly improves flame retardancy. Therefore, the modification of the nanoplates as well as the preparation of nanocomposites becomes very important to control this dispersion. The dispersion of nanoplates functions as a prerequisite for the formation of an efficient protective layer, changing the melt flow and dripping behavior, or the improvement of the char properties. KW - Nanocomposite KW - Flame retardancy KW - 2D nanoparticle KW - Exfoliation KW - Dispersion KW - Flammability PY - 2023 SN - 978-1-032-35268-8 SN - 978-1-032-35502-3 SN - 978-1-003-32715-8 DO - https://doi.org/10.1201/9781003327158-2 SP - 23 EP - 58 PB - CRC Press CY - Boca Raton AN - OPUS4-58290 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Laskina, Sofya T1 - Computing the forward and inverse problem of X-ray scattering N2 - Continuing progress in the field of X-ray scattering methods empowers scientists with new possibilities to capture the most important piece of information about the structure of the sample - its 3D electron density. Although the first methods appeared almost a century ago, recovering the density structure of a sample is still very problematic. Most avail-able imaging techniques transform a 3D electron density of a realspace structure into the 2D Fourier Transform of the intensity of scattered waves in the reciprocal space. This process causes a loss of information. Firstly, instead of a 3D sample, a 2D image is created, and secondly, the phase information of the scattered waves is lost. The latter is known as the ”phase problem” and poses a serious obstacle on a way to recover a 3D electron density. In this work, we draw attention to the problem of forward and inverse Small Angle X-Ray Scattering. In the first, forward, part, we rethink the existing pipelines to computationally simulate such scattering experiments. Although there are efficient implementations of fast Fourier transformation, they often have some drawbacks. For instance, to calculate a 3D fast Fourier transform it is required to place its density in the RAM. For high-resolution structures of size > 1024 3 , this becomes very problematic, as the whole density structure requires more than 16 GB of memory. CUDA solution allows for a very fast and parallelizable implementation of high-resolution data on hundreds of last-generation machines. Such computations are very pricy and inaccessible for most scientists. To bypass this limitation, we propose a solution for a split-up 3D fast Fourier transform, which is implemented as a sequence of 2D and 1D operations. We compare our implementation on the simulated 3D shapes and show the result of a proof-of-concept on 4096 3 Metallorganic framework density structure. In the second, inverse problem, we train an invertible neural network, that given scattering data can predict the shape and its parameters. The architecture is built such, that the inverse problem is learned together with the forward process - the Fourier Transformation. We achieved very good results with this architecture, nonetheless, further testing is required, as the current training set only encompasses three simple shapes: sphere, hard sphere and cylinder. All code to reproduce and analyze the results is available at https: //github.com/sofyalaski/SAXS-simulations. KW - Machine Learning KW - SAXS KW - DFT PY - 2023 SP - 1 EP - 76 PB - Freie Universität Berlin CY - Berlin AN - OPUS4-56798 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Kuchenbecker, Petra A1 - Lindemann, Franziska T1 - Particle size determination of a commercially available CeO2 nano powder - SOPs and reference data N2 - Compilation of detailed SOPs for characterization of a commercially available CeO2 nano powder including - suspension preparation (indirect and direct sonication), - particle size determination (Dynamic Light Scattering DLS and Centrifugal Liquid Sedimentation CLS) with reference data, respectively. For sample preparation and analysis by Scanning Electron Microscopy (SEM) of this powder see related works (submitted, coming soon). KW - Wet dispersion KW - Nano powder KW - Particle size KW - CeO2 KW - Ceria KW - DLS KW - CLS PY - 2023 DO - https://doi.org/10.5281/zenodo.10061079 PB - Zenodo CY - Geneva AN - OPUS4-58785 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Kuchenbecker, Petra A1 - Lindemann, Franziska T1 - SOP and reference data for determination of the Volume-specific Surface Area (VSSA) of a commercially available CeO2 nano powder N2 - Detailed SOP and reference data for the determination of the VSSA of a commercially available CeO2 nano powder: specific (BET-) Surface Area by gas adsorption (Ar and N2) skeletal (true solid state) density by gas pycnometry. Estimation of the particle size by VSSA screening method. KW - Nano powder KW - VSSA KW - Volume specific surface area KW - Screening method KW - Ceria KW - CeO2 PY - 2023 DO - https://doi.org/10.5281/zenodo.10061235 PB - Zenodo CY - Geneva AN - OPUS4-58786 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hahn, Marc Benjamin T1 - BP150: Combined cell and nanoparticle models for TOPAS to study radiation dose enhancement by Monte-Carlo based particle scattering Simulations N2 - Dose enhancement by gold nanoparticles (AuNP) increases the biological effectiveness of radiation damage in biomolecules and tissue. To apply them effectively during cancer therapy their influence on the locally delivered dose has to be determined. Hereby, the AuNP locations strongly influence the energy deposit in the nucleus, mitochondria, membrane and the cytosol of the targeted cells. In this work, two newly developed continuous and discrete-geometric models for simulations of AuNP in cells are presented. We apply the presented models in Monte-Carlo particle scattering simulations to characterize the energy deposit in cell organelles by radioactive 198AuNP. They emit beta and gamma rays and are therefore considered for applications with solid tumors. Differences in local dose enhancement between randomly distributed and nucleus targeted nanoparticles are compared. Hereby nucleus targeted nanoparticels showed a strong local dose enhancement in the radio sensitive nucleus. T2 - DPG Frühjahrstagung CY - Dresden, Germany DA - 26.03.2023 KW - AuNP KW - Beta decay KW - Brachytherapy KW - Cancer treatment KW - Clustered nanoparticles KW - DNA KW - DNA damage KW - Dosimetry KW - Energy deposit KW - Geant4 KW - Geant4-DNA KW - Gold Nanoparticles KW - LEE KW - Livermore model KW - Low energy electrons KW - MCS KW - Microdosimetry KW - Monte-Carlo simulation KW - NP KW - OH radical KW - Penelope model KW - Radiation damage KW - Radiation therapy KW - Radiationtherapy KW - Radioactive decay KW - Radiolysis KW - Radiotherapy KW - Simulation KW - TOPAS KW - TOPAS-nbio KW - Beta particle KW - Particle scattering KW - Protein KW - Proteins PY - 2023 AN - OPUS4-57253 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Omar, Hassan T1 - Probing Nanoscale Relaxation Behavior in Thin Polymer Films N2 - The investigations into the complicated effects of film thickness on bulk properties of thin polymer films has yielded conflicting results. The reduction in molecular mobility, and with it an increase in the glass transition temperature, for thin films of poly (bisphenol A carbonate) (PBAC) was assigned to the formation of an adsorbed layer. The adsorbed layer was obtained by washing away the loosely bounded chains using a good solvent. Next, using atomic force microscopy (AFM), the thickness of each sample was measured after annealing for various times at three different annealing temperatures. The growth of this adsorbed layer was shown to deviate from the previously reported 2-step mechanism seen for other polymers. For PBAC, after very long annealing times at high temperatures the thin films were dewetted, where segments of the adsorbed layer were removed from the substrate. T2 - Royal Society of Chemistry (RSC) Poster CY - Online meeting DA - 28.02.2023 KW - Thin films KW - Adsorbed Layer KW - Broadband dielectric spectroscopy KW - Atomic force microscopy KW - Growth Kinetics PY - 2023 AN - OPUS4-57196 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CHAP A1 - Mezera, Marek A1 - Florian, C. A1 - Römer, G.-W. A1 - Krüger, Jörg A1 - Bonse, Jörn ED - Stoian, R. ED - Bonse, Jörn T1 - Creation of Material Functions by Nanostructuring N2 - Surface nanostructures provide the possibility to create and tailor surface functionalities mainly via controlling their topography along with other chemical and physical material properties. One of the most appealing technologies for surface functionalization via micro- and nanostructuring is based on laser processing. This can be done either via direct contour-shaping of the irradiated material using a tightly focused laser beam or in a self-ordered way that allows employing larger laser beam diameters along with areal scanning to create a variety of laser-induced periodic surface structures (LIPSS). For the latter approach, particularly ultrashort pulsed lasers have recently pushed the borders across long-lasting limitations regarding the minimum achievable feature sizes and additionally boosted up the production times. This chapter reviews the plethora of recently investigated applications of LIPSS—for example, via imposing diffractive or plasmonic structural colors, the management of liquids and surface wetting properties, biomedical and bioinspired functionalities, beneficial effects in tribology for reducing friction and wear, the manipulation of optical scattering and absorption in photovoltaics, or the modification of magnetic or superconducting surface properties in other energy applications. The footprint of the LIPSS-based technology is explored in detail regarding the current state of industrialization, including an analysis of the market and associated LIPSS production costs. KW - Laser-induced periodic surface structures, LIPSS KW - Surface functionalization KW - Nanostructures KW - Microstructures KW - Laser processing PY - 2023 SN - 978-3-031-14751-7 SN - 978-3-031-14752-4 DO - https://doi.org/10.1007/978-3-031-14752-4_23 VL - 239 SP - 827 EP - 886 PB - Springer Nature Switzerland AG CY - Cham, Switzerland AN - OPUS4-57295 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CHAP A1 - Sokolowski-Tinten, K. A1 - Bonse, Jörn A1 - Barty, A. A1 - Chapman, H.N. A1 - Bajt, S. A1 - Bogan, M.J. A1 - Boutet, S. A1 - Cavalleri, A. A1 - Düsterer, S. A1 - Frank, M. A1 - Hajdu, J. A1 - Hau-Riege, S. A1 - Marchesini, S. A1 - Stojanonovic, N. A1 - Treusch, R. ED - Stoian, R. ED - Bonse, Jörn T1 - In-Situ Observation of the Formation of Laser-Induced Periodic Surface Structures with Extreme Spatial and Temporal Resolution N2 - Irradiation of solid surfaces with intense ultrashort laser pulses represents a unique way of depositing energy into materials. It allows to realize states of extreme electronic excitation and/or very high temperature and pressure and to drive materials close to and beyond fundamental stability limits. As a consequence, structural changes and phase transitions often occur along unusual pathways and under strongly nonequilibrium conditions. Due to the inherent multiscale nature—both temporally and spatially—of these irreversible processes, their direct experimental observation requires techniques that combine high temporal resolution with the appropriate spatial resolution and the capability to obtain good quality data on a single pulse/event basis. In this respect, fourth-generation light sources, namely, short wavelength and short pulse free electron lasers (FELs), are offering new and fascinating possibilities. As an example, this chapter will discuss the results of scattering experiments carried out at the FLASH free electron laser at DESY (Hamburg, Germany), which allowed us to resolve laser-induced structure formation at surfaces on the nanometer to submicron length scale and in temporal regimes ranging from picoseconds to several nanoseconds with sub-picosecond resolution. KW - Laser-induced periodic surface structures, LIPSS KW - Capillary waves KW - Time-resolved scattering KW - Pump-probe experiments KW - Free electron laser PY - 2023 SN - 978-3-031-14751-7 SN - 978-3-031-14752-4 DO - https://doi.org/10.1007/978-3-031-14752-4_6 VL - 239 SP - 257 EP - 276 PB - Springer Nature Switzerland AG CY - Cham, Switzerland AN - OPUS4-57297 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Kohlbrecher, J. A1 - Breßler, Ingo T1 - SASfit 0.94.12 N2 - Small-angle scattering is an increasingly common method for characterizing particle ensembles in a wide variety of sample types and for diverse areas of application. SASfit has been one of the most comprehensive and flexible curve-fitting programs for decades, with many specialized tools for various fields. KW - Small-angle scattering KW - SAXS KW - SANS KW - Scattering pattern analysis PY - 2023 UR - https://doi.org/10.5281/zenodo.7530357 DO - https://doi.org/10.5281/zenodo.7530356 PB - Zenodo CY - Geneva AN - OPUS4-57913 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schwibbert, Karin A1 - Richter, Anja A1 - Krüger, Jörg A1 - Bonse, Jörn T1 - Laser-Textured Surfaces: A Way to Control Biofilm Formation? N2 - Bacterial biofilms pose serious problems in medical and industrial settings. One of the major societal challenges lies in the increasing resistance of bacteria against biocides used in antimicrobial treatments, e.g., via overabundant use in medicine, industry, and agriculture or cleaning and disinfection in private households. Hence, new efficient bacteria-repellent strategies avoiding the use of biocides are strongly desired. One promising route to achieve bacteria-repellent surfaces lies in the contactless and aseptic large-area laser-processing of technical surfaces. Tailored surface textures, enabled by different laser-processing strategies that result in topographic scales ranging from nanometers to micrometers may provide a solution to this challenge. This article presents a current state-of-the-art review of laser-surface subtractive texturing approaches for controlling the biofilm formation for different bacterial strains and in different environments. Based on specific properties of bacteria and laser-processed surfaces, the challenges of anti-microbial surface designs are discussed, and future directions will be outlined. KW - Antibacterial surfaces KW - Biofilms KW - Laser processing KW - Laser-induced periodic surface structures (LIPSS) KW - Microbial adhesions PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-588260 DO - https://doi.org/10.1002/lpor.202300753 SN - 1863-8899 SP - 1 EP - 41 PB - Wiley-VCH GmbH CY - Weinheim AN - OPUS4-58826 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Szymoniak, Paulina A1 - Kolmangadi, Mohamed A. A1 - Juranyi, Fanni A1 - Böhning, Martin A1 - Zorn, Reiner A1 - Schönhals, Andreas T1 - Low-Frequency Vibrational Density of State of Janus-Polynorbornenes: The Dependence of the Boson Peak on the Nanophase-Separated Structure N2 - Inelastic incoherent neutron time-of-flight scattering was employed to investigate the low-frequency vibrational density of states (VDOSs) for a series of glassy Janus-poly(tricyclononenes), which consist of a rigid main chain and flexible alkyl side chains. Here, the length of the flexible side chains was systematically varied from propyl to octyl. Such materials have potential applications as active separation layers in gas separation membranes as a green future technology, especially for the separation of higher hydrocarbons. From the morphological point of view, the Janus polynorbornenes undergo a nanophase separation into alkyl side chain-rich nanodomains surrounded by a rigid polynorbornene matrix. Here, the influence of the nanophase-separated structure on the low-frequency VDOS is investigated from a fundamental point of view. The low-frequency VDOSs of these Janus polynorbornene show excess contributions to the Debye type VDOS known as the Boson peak (BP) for all side chain lengths. Due to the high incoherent scattering cross-section of hydrogen, most of the scattering comes from the alkyl side chain-rich domains. Compared to conventional glass-forming materials, in the considered Janus polynorbornenes, the BP has a much lower intensity and its frequency position is shifted to higher values. These experimental results are discussed in terms of the nanophase-separated structure where the alkyl chain-rich domains were constrained by the surrounding matrix dominated by the rigid backbone. With increasing alkyl chain length, the size of the alkyl chain-rich domains increases. The frequency position of the BP shifts linearly to lower frequencies with the size of these nanodomains estimated from X-ray measurements. The obtained results support the sound wave interpretation to the BP KW - Inelastic neutron scattering PY - 2023 DO - https://doi.org/10.1021/acs.macromol.3c00913 SN - 0024-9297 SP - 1 EP - 10 PB - ACS AN - OPUS4-57972 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - INPR A1 - Pauw, Brian Richard A1 - Laskina, Sofya A1 - Naik, Aakash A1 - Smales, Glen Jacob A1 - George, Janine A1 - Breßler, Ingo A1 - Benner, Philipp T1 - "Ultima Ratio": Simulating wide-range X-ray scattering and diffraction N2 - We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is on the same scale as the scattering intensity, may offer a novel pathway for determining the degree of crystallinity. The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from Q < 0.01 1/nm up to Q < 150 1/nm, with a resolution of 0.16 Angstrom. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to 8000^3 voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-Q behaviour. The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder. While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts. KW - X-ray KW - Simulation KW - 3D Fourier Transform KW - High resolution KW - XRD KW - SAXS KW - PDF KW - Total scattering KW - X-ray scattering KW - Metal organic framework KW - Electron density map KW - FFT PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-572067 DO - https://doi.org/10.48550/arXiv.2303.13435 VL - Cornell University SP - 1 EP - 12 PB - Ithaca, NY AN - OPUS4-57206 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kolmangadi, Mohamed A. A1 - Zhuoqing, L. A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard A1 - Wuckert, E. A1 - Raab, A. A1 - Laschat, S. A1 - Huber, P. A1 - Schönhals, Andreas T1 - Confinement-suppressed phase transition and dynamic self-assembly of ionic superdiscs in ordered nanochannels: Implication for nanoscale applications N2 - Ionic Liquid Crystals are ionic liquids that exhibit liquid crystalline mesomorphism together with ionic conductivity. As known confined liquid crystal mesophases can show an anomalous dynamics and phase behavior. Investigations considering the factors controlling the macroscopic properties of ILCs in confinement are scare in the literature. This study reports the molecular mobility, and the phase transition behavior of a guanidinium based columnar ILC confined in the nanopores of self-ordered anodic aluminum oxide membranes of various pore diameters (25 – 180 nm) using Broadband Dielectric Spectroscopy (BDS), calorimetry and X-ray scattering. It is aimed to reveal in which way the pore size as well as the pore surface wettability (hydrophobic or hydrophilic) alters the molecular dynamics, and phase transition behavior for this system. These properties are crucial for applications. The DSC investigations reveal: (i) the phase transition temperature for the transition from the plastic crystalline to the crystalline-liquid state has non-monotonic dependence versus the inverse pore diameter and (ii) the transition from the liquid crystalline to the isotropic phase is suppressed for all nanoconfined samples. This transition suppressed in the thermal signal was evidenced by BDS and X-ray scattering. It is discussed as a continuous phase transition taking place in the pores instead of a discontinuous first order transition as observed for the bulk. BDS investigations show different relaxation processes for the bulk and the nanoconfined ILC. Molecular origins for various relaxation processes are discussed and suggested. It is further shown that the self-assembly of this ILC is dynamic in nature which might apply for other ILCs too. The obtained results will have implications for the nanoscale applications of ionic liquid crystals. KW - Ionic Liquid Crystals PY - 2023 DO - https://doi.org/10.1021/acsanm.3c02473 VL - 6 IS - 17 SP - 15673 EP - 15684 PB - ACS AN - OPUS4-58210 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Foroutan, F. A1 - Kyffin, B. A. A1 - Nikolaou, A. A1 - Merino-Gutierrez, J. A1 - Abrahams, I. A1 - Kanwal, N. A1 - Knowles, J. C. A1 - Smith, A. J. A1 - Smales, Glen Jacob A1 - Carta, D. T1 - Highly porous phosphate-based glasses for controlled delivery of antibacterial Cu ions prepared via sol–gel chemistry N2 - Mesoporous glasses are a promising class of bioresorbable biomaterials characterized by high surface area and extended porosity in the range of 2 to 50 nm. These peculiar properties make them ideal materials for the controlled release of therapeutic ions and molecules. Whilst mesoporous silicate-based glasses (MSG) have been widely investigated, much less work has been done on mesoporous phosphate-based glasses (MPG). In the present study, MPG in the P2O5–CaO–Na2O system, undoped and doped with 1, 3, and 5 mol% of Cu ions were synthesized via a combination of the sol–gel method and supramolecular templating. The non-ionic triblock copolymer Pluronic P123 was used as a templating agent. The porous structure was studied via a combination of Scanning Electron Microscopy (SEM), Small-Angle X-ray Scattering (SAXS), and N2 adsorption–desorption analysis at 77 K. The structure of the phosphate network was investigated via solid state 31P Magic Angle Spinning Nuclear Magnetic Resonance (31P MAS-NMR) and Fourier Transform Infrared (FTIR) spectroscopy. Degradation studies, performed in water via Inductively Coupled Plasma-Optical Emission Spectroscopy (ICP-OES), showed that phosphates, Ca2+, Na+ and Cu ions are released in a controlled manner over a 7 days period. The controlled release of Cu, proportional to the copper loading, imbues antibacterial properties to MPG. A significant statistical reduction of Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli) bacterial viability was observed over a 3 days period. E. coli appeared to be more resistant than S. aureus to the antibacterial effect of copper. This study shows that copper doped MPG have great potential as bioresorbable materials for controlled delivery of antibacterial ions. KW - Bioresorbable Biomaterials KW - Mesoporous phosphate-based glasses KW - Synthesis KW - Degradation studies KW - X-ray scattering KW - MOUSE KW - Antibacterial properties KW - Aantimicrobial PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-578101 DO - https://doi.org/10.1039/D3RA02958A VL - 13 IS - 29 SP - 19662 EP - 19673 PB - Royal Society of Chemistry AN - OPUS4-57810 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Müller, W. A1 - Schweins, R. A1 - Nöcker, B. A1 - Kohlbrecher, J. A1 - Smales, Glen Jacob A1 - Huber, K. T1 - Comparative study of the co-assembly behaviour of 3-chloro-4-hydroxy-phenylazo dyes with DTAB N2 - The co-assembly of three one-fold negatively charged 3-chloro-4-hydroxy-phenylazo dyes (Yellow, Blue and Red) with the cationic surfactant dodecyltrimethylammoniumbromide (DTAB) was studied to probe dye–DTAB binding stoichiometry and assembly morphology. For each dye, phase separation was observed above a given dye : DTAB ratio with the ratio depending on the dye. While Yellow and DTAB showed liquid/liquid phase separation above Yellow : DTAB = 1 : 1.67, crystalline dye–DTAB complexes were observed for Blue–DTAB and Red–DTAB above Blue : DTAB = 1 : 2.56 and Red : DTAB = 1 : 2.94 respecively. In homogeneous solution, UV/vis spectroscopic investigations suggest stochiometries of Yellow : DTAB = 1 : 2, Blue : DTAB = 1 : 3 and Red : DTAB = 1 : 4. It was concluded, that Yellow exhibits the highest dye : DTAB binding stoichiometry in both, dye–surfactant complexes in the 2-phase region and in solution, whereas the lowest dye : DTAB binding stoichiometry was observed for Red–DTAB in both cases. The observed stoichiometries are inversely correlated to the impact dye addition has on the morphology of DTAB micelles. Generally, addition of dye to DTAB micelles leads to a reduction in spontaneous curvature of these micelles and to the formation of triaxial ellipsoidal or cylindrical micelles from oblate ellipsoidal DTAB micelles. At a DTAB concentration of 30 mM and a dye concentration of 5 mM, this effect was most pronounced for Red and least pronounced for Yellow, whilst Blue showed an intermediate effect. KW - Dye KW - DTAB KW - SAXS KW - Small-angle X-ray scattering KW - X-ray scattering KW - Data analysis KW - Micelle PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-576978 DO - https://doi.org/10.1039/D3SM00501A SN - 1744-683X VL - 19 IS - 24 SP - 4588 EP - 4598 PB - Royal Society of Chemistry AN - OPUS4-57697 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - Synthesizing a library of 1000+ reproducible MOFs N2 - While the synthesis of Metal-Organic Framework (MOF) particles can be as easy as adding two solutions together, reproducibly obtaining the same particles, time and time again, is a lot harder. As laboratory-independent reproducibility is a cornerstone of the scientific method, we must put effort into finding and controlling all necessary parameters to achieve this. An open-source Python/EPICS-controlled robotic platform (see picture) was adapted to systematically explore this for a 20 ml MOF synthesis of the Zeolitic Imidazole Framework-8 (ZIF-8) chemistry in methanol. Parameters that were explored included: 1) addition sequence, 2) addition speeds, 3) reaction times, 4) source chemicals, 5) stirring speeds, 6) stirring bar choice, 7) starting concentrations, and 8) workup methodologies. It was found that, by controlling these parameters, highly reproducible syntheses are obtained. Secondly, the variation of these parameters alone led to a dramatic difference in volume-weighted particle size means, which exceeds an order of magnitude as investigated by our in-house X-ray scattering instrument [1]. The syntheses are thoroughly documented in an automated fashion, and the synthesis libraries as well as analyses libraries will become available in batches soon. With this library, it will be possible to extract previously unknown correlations, and other laboratories can produce specific particles by following the exact procedures of the particles of their choice. T2 - 787. WE-Heraeus-Seminar: Accelerated Discovery of New Materials CY - Bad Honnef, Germany DA - 15.05.2023 KW - Metal organic frameworks KW - Automation KW - Lab automation KW - Robotic-supported synthesis KW - Reproducibility KW - Synthesis library KW - X-ray scattering KW - Particle size distribution PY - 2023 AN - OPUS4-57596 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - What’s that beyond the grasslands? Expanding your world view via wide-range X-ray scattering N2 - This talk introduces the expanded view that comes from wide-range X-ray scattering investigations. Compared to X-ray diffraction studies alone, the additional angular range of this technique provides information on the larger structural dimensions present in your samples. This allows for the extraction of information on the size and size distribution of nanostructural components, such as nanoparticles, nanovoids, and any other structure exhibiting an electron density contrast. The talk introduces the technique, the MOUSE instrument used for these investigations, and provides several real-world examples of its uses. The audience is invited to choose which examples captures their interest from a range of options, in the latter segment of the talk. T2 - ECS8: European Crystallography School 2023 CY - Berlin, Germany DA - 18.06.2023 KW - X-ray scattering KW - Introduction KW - Fourier transforms KW - Nanostructure investigation KW - Instrument automation KW - MOUSE PY - 2023 AN - OPUS4-57769 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - McSAS3: live demo of a Monte Carlo data analyis package for scattering studies N2 - McSAS3 is a refactored software package for fitting large batches of (X-ray or Neutron) scattering data. It uses a Monte-Carlo acceptance-rejection algorithm to optimize model parameters - ideal for analysis of size-disperse scatterers. The refactored code can exploit multiprocessing, traceably stores (multiple) results in the output file, and allows for re-histogramming of previous optimizations. Besides analysis of large batches, it can also be integrated in automated data processing pipelines. The live demonstration will show how to use the software, what its limitations are, and what outcomes can look like for batches of results. T2 - SAS Analysis Course 2023 CY - Didcot, UK DA - 05.06.2023 KW - Scattering KW - Software KW - Analysis KW - Demonstration KW - McSAS3 KW - MOUSE KW - Monte Carlo KW - Automated analysis PY - 2023 AN - OPUS4-57630 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hachenberger, Y. U. A1 - Rosenkranz, Daniel A1 - Kromer, C. A1 - Krause, B. C. A1 - Dreiack, N. A1 - Kriegel, F. L. A1 - Kozmenko, E. A1 - Jungnickel, H. A1 - Tentschert, J. A1 - Bierkandt, F. S. A1 - Laux, P. A1 - Panne, Ulrich A1 - Luch, A. T1 - Nanomaterial Characterization in Complex Media - Guidance and Application N2 - A broad range of inorganic nanoparticles (NPs) and their dissolved ions possess a possible toxicological risk for human health and the environment. Reliable and robust measurements of dissolution effects may be influenced by the sample matrix, which challenges the analytical method of choice. In this study, CuO NPs were investigated in several dissolution experiments. Two analytical techniques (dynamic light scattering (DLS) and inductively-coupled plasma mass spectrometry (ICP-MS)) were used to characterize NPs (size distribution curves) time-dependently in different complex matrices (e.g., artificial lung lining fluids and cell culture media). The advantages and challenges of each analytical approach are evaluated and discussed. Additionally, a direct-injection single particle (DI sp)ICP-MS technique for assessing the size distribution curve of the dissolved particles was developed and evaluated. The DI technique provides a sensitive response even at low concentrations without any dilution of the complex sample matrix. These experiments were further enhanced with an automated data evaluation procedure to objectively distinguish between ionic and NP events. With this approach, a fast and reproducible determination of inorganic NPs and ionic backgrounds can be achieved. This study can serve as guidance when choosing the optimal analytical method for NP characterization and for the determination of the origin of an adverse effect in NP toxicity. KW - Nanon KW - Characterization KW - SpICP-MS KW - Matrix KW - Dissolution PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-572138 DO - https://doi.org/10.3390/nano13050922 VL - 13 IS - 5 SP - 1 EP - 19 AN - OPUS4-57213 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Nourinejhad Zarghani, Shaheen A1 - Ehlers, Jens A1 - Monavari, Mehran A1 - von Bargen, Susanne A1 - Hamacher, Joachim A1 - Büttner, Carmen A1 - Bandte, Martina T1 - Applicability of Different Methods for Quantifying Virucidal Efficacy Using MENNO Florades and Tomato Brown Rugose Fruit Virus as an Example N2 - After entry of a quarantine/regulated pathogen, infected plants shall be destroyed, and the cultivated area (e.g., greenhouse) shall be disinfected. Therefore, the selection of an effective disinfectant plays an important role. With the availability of different methods for virus quantification, we investigated the application of quantitative ELISA (qELISA), RT-qPCR (reverse transcription-quantitative polymerase chain reaction), and bioassays for the quantification of disinfectant efficacy. Therefore, we estimated the titer reduction in tomato brown rugose fruit virus (ToBRFV), a regulated pathogen, in plant sap and on germ carriers after treatment with MENNO Florades 4% for 16 h. The virus load before and after the treatment was measured with the mentioned methods. The RT-qPCR and qELISA methods showed very low efficacy in the presence of the disinfectant. Although bioassays are time-consuming, need purified particles for establishing the quantification models, and are less sensitive than RT-qPCR, they were able to quantify the differences in virus titer in the presence/absence of disinfectant. Interestingly, the bioassays reached at least the lower limit sensitivity of a qELISA. By being less sensitive to the presence of the disinfectant, bioassays proved to be the only technique for the determination of the disinfectant efficacy against ToBRFV on different germ carriers as well as on virus-infected plant sap. KW - Plant Science KW - Ecology KW - Evolution KW - Behavior and Systematics PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-585497 DO - https://doi.org/10.3390/plants12040894 VL - 12 IS - 4 SP - 1 EP - 18 PB - MDPI AG AN - OPUS4-58549 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - O'Connor, Daniel T1 - European Metrology Network (EMN) for Advanced Manufacturing Development of the Strategic Research Agenda (SRA) N2 - The European Commission has identified Advanced Manufacturing and Advanced Materials as two of six Key Enabling Technologies (KETs). It is considered that Metrology is a key enabler for the advancement of these KETs. Consequently, EURAMET, the association of metrology institutes in Europe, has strengthened the role of Metrology for these KETs by enabling the creation of a European Metrology Network (EMN) for Advanced Manufacturing. The EMN is comprised of National Metrology Institutes (NMIs) and Designated Institutes (DIs) from across Europe and was formally established in October 2021. The aim of the EMN is to provide a high-level coordination of European metrology activities for the Advanced Manufacturing community. The EMN itself is organized in three sections representing the major stages of the manufacturing chain: 1) Advanced Materials, 2) Smart Manufacturing Systems, and 3) Manufactured Components & Products. The EMN for Advanced Manufacturing is engaging with stakeholders in the field of Advanced Manufacturing (large companies & SMEs, industry organisations, existing networks, and academia), as well as the wider Metrology community, including Technical Committees, to provide input for the Strategic Research Agenda (SRA) on Metrology for Advanced Manufacturing. This contribution will give an overview about the first version of the SRA prepared by the EMN for Advanced Manufacturing. T2 - Euspen, 23rd International Conference & Exhibitio CY - Copenhagen, Danmark DA - 13.06.2023 KW - European Metrology Network (EMN) KW - Advanced Manufacturing KW - Metrology KW - Strategic Research Agenda (SRA) PY - 2023 AN - OPUS4-59176 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - "Ultima Ratio": Multi-scale, high-resolution 3D-FFT scattering pattern simulations N2 - This talk highlights a proof-of-concept that demonstrates the ability to calculate high-resolution Fourier transforms. These can be combined with multi-scale modeling to simulate scattering over a wide range, from small-angle scattering to XRD and PDF. T2 - Shapespyer/MuSSIC Launch Workshop CY - Didcot, UK DA - 20.02.2023 KW - X-ray scattering KW - Simulation KW - Fourier Transform KW - 3D KW - High resolution KW - Multi-scale PY - 2023 AN - OPUS4-57031 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Laskina, Sofya A1 - Naik, Aakash A1 - Smales, Glen Jacob A1 - George, Janine A1 - Breßler, Ingo A1 - Benner, Philipp T1 - Jupyter notebook and VASP calculation details accompanying the manuscript: "Ultima Ratio: Simulating wide-range X-ray scattering and diffraction" N2 - Summary: This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here: Paper abstract: We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity. The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from $Q<0.01$\,$\mathrm{nm}^{-1}$ up to $Q\approx150$\,$\mathrm{nm}^{-1}$, with a resolution of 0.16\,\AA. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to $8000^3$ voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-$Q$ behaviour. The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder. While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts. KW - X-ray KW - Simulation KW - Scattering KW - MOUSE KW - Nanomaterials KW - XRD KW - SAXS KW - PDF KW - Total scattering KW - 3D Fourier transform KW - High resolution KW - FFT PY - 2023 DO - https://doi.org/10.5281/zenodo.7764044 PB - Zenodo CY - Geneva AN - OPUS4-57207 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Kolmangadi, Mohamed Aejaz T1 - Molecular Dynamics of Janus Polynorbornenes: Glass Transitions and Nanophase separation N2 - We report the dielectric and calorimetric investigations of an homologous series of Janus polynorbornenes with rigid main backbone and flexible -Si(OR)3 side groups, of differing length alkyl chains (R = Propyl, Butyl, Hexyl, Octyl, Decyl). Dielectric dispersion reveals two active processes at low temperatures, denoted as β- and α- relaxation. The former can be assigned to localized fluctuations, whilst the latter relates to the glassy dynamics of the flexible -Si(OR)3 side groups, that creates a nanophase separation in both the alkyl chain rich and backbone rich domains. Temperature modulated DSC measurements and X-ray scattering experiment confirm the nanophase separation. Fast Scanning Calorimetry employing both fast heating and cooling rates detects the glass transition temperatures of the backbone rich domains, which are beyond or near to their degradation temperatures in terms of conventional DSC. The cooperative length scale of glass transition and the size of the alkyl chain rich domains increases with chain length. Alongside these results, a significant conductivity contribution was observed for all Poly(tricyclononenes) with Si(OR)3 side groups, which is interpreted in terms of a percolation model. T2 - Chemical Engg Seminar CY - Columbia University, NY, USA DA - 14.03.2023 KW - Glass transition KW - Conductivity KW - Fast Scanning Calorimetry KW - Dynamics PY - 2023 AN - OPUS4-57343 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - RPRT ED - Tuma, Dirk ED - Weide, T. ED - Rasmusson, H. T1 - MefHySto - Metrology for advanced hydrogen storage solutions N2 - The “Metrology for Advanced Hydrogen Storage Solutions” (MefHySto) project is a European initiative addressing the need for large-scale energy storage solutions, that is crucial for the successful transition to renewable energy sources. The main objective of this project was to develop and provide metrological standards and validated techniques for the storage and utilization of hydrogen. Hydrogen is increasingly recognized as an important component in the future energy system due to its ability to store and supply energy during peak demand periods when renewable sources, such as solar and wind, are not generating power. KW - Water electrolysis KW - Thermophysical properties KW - Fuel cell KW - Hydrogen storage PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-625952 DO - https://doi.org/10.5281/zenodo.12684898 SP - 1 EP - 40 PB - ERIG European Research Institute for Gas and Energy Innovation a.i.s.b.l. CY - Bruxelles AN - OPUS4-62595 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Monavari, Mahshid A1 - Homaeigohar, Shahin A1 - Medhekar, Rucha A1 - Nawaz, Qaisar A1 - Monavari, Mehran A1 - Zheng, Kai A1 - Boccaccini, Aldo R. T1 - A 3D-Printed Wound-Healing Material Composed of Alginate Dialdehyde–Gelatin Incorporating Astaxanthin and Borate Bioactive Glass Microparticles N2 - In this study, a wound dressing composed of an alginate dialdehyde−gelatin (ADA-GEL) hydrogel incorporated by astaxanthin (ASX) and 70B (70:30 B2O3/CaO in mol %) borate bioactive glass (BBG) microparticles was developed through 3D printing. ASX and BBG particles sti.ened the composite hydrogel construct and delayed its in vitro degradation compared to the pristine hydrogel construct, mainly due to their cross-linking role, likely arising from hydrogen bonding between the ASX/BBG particles and ADA-GEL chains. Additionally, the composite hydrogel construct could hold and deliver ASX steadily. The composite hydrogel constructs codelivered biologically active ions (Ca and B) and ASX, which should lead to a faster, more e.ective wound-healing process. As shown through in vitro tests, the ASX-containing composite hydrogel promoted fibroblast (NIH 3T3) cell adhesion, proliferation, and vascular endothelial growth factor expression, as well as keratinocyte (HaCaT) migration, thanks to the antioxidant activity of ASX, the release of cell-supportive Ca2+ and B3+ ions, and the biocompatibility of ADA-GEL. Taken together, the results show that the ADA-GEL/BBG/ASX composite is an attractive biomaterial to develop multipurposed wound-healing constructs through 3D printing. KW - General Materials Science PY - 2023 DO - https://doi.org/10.1021/acsami.2c23252 SP - 1 EP - 12 PB - American Chemical Society (ACS) AN - OPUS4-58548 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Favres, Georges T1 - European Metrology Network (EMN) for Advanced Manufacturing N2 - The European Commission has identified Advanced Manufacturing and Advanced Materials as two of six Key Enabling Technologies (KETs). By fully utilizing these KETs, advanced and sustainable economies will be created. It is considered that Metrology is a key enabler for the advancement of these KETs. EURAMET, the association of metrology institutes in Europe, has strengthened the role of Metrology for these KETs by enabling the creation of a European Metrology Network for Advanced Manufacturing. The EMN is made up of National Metrology Institutes (NMIs) and Designated Institutes (DIs) from across Europe and was formally established in October 2021. The EMN aims to provide a high-level coordination of European metrology activities for the Advanced Materials and Advanced Manufacturing community. The EMN itself is organized in three sections representing the major stages of the manufacturing chain: 1) Advanced Materials, 2) Smart Manufacturing Systems, and 3) Manufactured Components & Products. The EMN for Advanced Manufacturing is engaging with stakeholders in the field of Advanced Manufacturing and Advanced Materials (Large companies & SMEs, industry organisations, existing networks, and academia), as well as the wider metrology community (including TCs) to provide input for the preparation of a Strategic Research Agenda (SRA) for Metrology for Advanced Manufacturing. This presentation will describe the progress in the development of the SRA by the EMN for Advanced Manufacturing. The metrology challenges identified across the various key industrial sectors, which utilise Advanced Materials and Advanced Manufacturing will be presented. The EMN for Advanced Manufacturing is supported by the project JNP 19NET01 AdvManuNet. T2 - 21st International Metrology Congress, CIM 2023 CY - Lyon (Chassieu), France DA - 07.03.2023 KW - Advanced Materials KW - EMN KW - European Metrology Network for Advanced Manufacturing, Strategic Research Agenda KW - SRA PY - 2023 AN - OPUS4-59208 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - O'Connor, Daniel A1 - Evans, Alexander A1 - Balsamo, Alessandro A1 - Favres, Georges A1 - Przyklenk, Anita A1 - Bosse, Harald A1 - Phillips, Dishi T1 - European Metrology Network (EMN) for Advanced Manufacturing ─ Development of the Strategic Research Agenda (SRA) N2 - The European Commission has identified Advanced Manufacturing and Advanced Materials as two of six Key Enabling Technologies (KETs). It is considered that Metrology is a key enabler for the advancement of these KETs. Consequently, EURAMET, the association of metrology institutes in Europe, has strengthened the role of Metrology for these KETs by enabling the creation of a European Metrology Network (EMN) for Advanced Manufacturing. The EMN is comprised of National Metrology Institutes (NMIs) and Designated Institutes (DIs) from across Europe and was formally established in October 2021. The aim of the EMN is to provide a high-level coordination of European metrology activities for the Advanced Manufacturing community. The EMN itself is organized in three sections representing the major stages of the manufacturing chain: 1) Advanced Materials, 2) Smart Manufacturing Systems, and 3) Manufactured Components & Products. The EMN for Advanced Manufacturing is engaging with stakeholders in the field of Advanced Manufacturing (large companies & SMEs, industry organisations, existing networks, and academia), as well as the wider Metrology community, including Technical Committees, to provide input for the Strategic Research Agenda (SRA) on Metrology for Advanced Manufacturing. This contribution will give an overview about the first version of the SRA prepared by the EMN for Advanced Manufacturing T2 - Euspen, 23rd International Conference & Exhibitio CY - Copenhagen, Danmark DA - 12.06.2023 KW - European Metrology Network (EMN) KW - Advanced Manufacturing KW - Metrology KW - Strategic Research Agenda (SRA) PY - 2023 SP - 363 EP - 364 AN - OPUS4-59196 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Sprachmann, J. A1 - Grabicki, N. A1 - Möckel, Anna A1 - Maltitz, J. A1 - del Refugio Monroy Gómez, J. A1 - Smales, Glen Jacob A1 - Dumele, O. T1 - Substituted Benzophenone Imines for COF Synthesis via Formal Transimination N2 - Covalent organic frameworks (COFs) are a prominent class of organic materials constructed from versatile building blocks via reversible reactions. The quality of imine-linked COFs can be improved by using amine monomers protected with benzophenone forming benzophenone imines. Here, we present a study on substituted benzophenones in COF synthesis via formal transimination. 12 para-substituted N-aryl benzophenone imines, with a range of electron-rich to electron-poor substituents, were prepared and their hydrolysis kinetics were studied spectroscopically. All substituted benzophenone imines can be employed in COF synthesis and lead to COFs with high crystallinity and high porosity. The substituents act innocent to COF formation as the substituted benzophenones are cleaved off. Imines can be tailored to their synthetic demands and utilized in COF formation. This concept can make access to previously unattainable, synthetically complex COF monomers feasible. KW - Materials Chemistry KW - Metals and Alloys KW - Surfaces, Coatings and Films KW - General Chemistry KW - Ceramics and Composites KW - Electronic, Optical and Magnetic Materials KW - Catalysis PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-586449 DO - https://doi.org/10.1039/D3CC03735E SN - 1359-7345 SP - 1 EP - 4 PB - Royal Society of Chemistry (RSC) AN - OPUS4-58644 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - Digital Everything: X-ray Scattering and Synthesis Laboratories N2 - In our (dramatically understaffed) X-ray scattering laboratory, developing a systematic, holistic methodology let us provide scattering and diffraction information for more than 2100 samples for 200+ projects led by 120+ collaborators. Combined with automated data correction pipelines, and our analysis and simulation software, this led to more than 40 papers in the last 5 years with just over 2 full-time staff members. This year, our new, modular synthesis platform has made more than 1000 additional samples for us to analyse and catalogue. By virtue of the automation, the synthesis of these samples is automatically documented in excruciating detail, preparing them for upload and exploitation in large-scale materials databases. This talk is intended to spark ideas and invite collaborations by providing an overview of: 1) the current improvements in our wide-range X-ray scattering laboratory methodology, and 2) introducing our open, modular robotic platform for systematic sample preparation. T2 - Seminar at KIT CY - Karlsruhe, Germany DA - 17.08.2023 KW - Lab automation KW - Data stewardship KW - Scattering KW - X-ray scattering KW - Automated synthesis KW - Data pipelines PY - 2023 AN - OPUS4-58234 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - Glimpses of the future: a “full stack”, highly automated materials research laboratory N2 - In our (dramatically understaffed) X-ray scattering laboratory, developing a systematic, holistic methodology let us provide scattering and diffraction information for more than 2100 samples for 200+ projects led by 120+ collaborators. Combined with automated data correction pipelines, and our analysis and simulation software, this led to more than 40 papers in the last 5 years with just over 2 full-time staff members. This year, our new, modular synthesis platform has made more than 1000 additional samples for us to analyse and catalogue. By virtue of the automation, the synthesis of these samples is automatically documented in excruciating detail, preparing them for upload and exploitation in large-scale materials databases. Having developed these proof-of-concepts, we find that materials research itself is changed dramatically by automating dull tasks in a laboratory. This talk is intended to spark ideas and collaborations by providing an overview of: 1) the current improvements in our scattering laboratory methodology, 2) introducing our open, modular robotic platform that is used for systematic sample preparation, and 3) demonstrating the data structure of the synthesis logs and measurements. Finally, the remaining bottlenecks and points of attention across all three are highlighted. T2 - FAIRmat seminar CY - Berlin, Germany DA - 28.09.2023 KW - Data stewartship KW - Metadata collection KW - Laboratory methodology KW - MOUSE KW - Robotics KW - Lab automation KW - Holistic science PY - 2023 UR - https://www.fairmat-nfdi.eu/events/brian-pauw AN - OPUS4-58464 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - Glimpses of the Future : Advancing X-ray Scattering in an Automated Materials Research Laboratory N2 - In our (dramatically understaffed) X-ray scattering laboratory, developing a systematic, holistic methodology1 let us provide scattering and diffraction information for more than 2100 samples for 200+ projects led by 120+ collaborators. Combined with automated data correction pipelines, and our analysis and simulation software, this led to more than 40 papers2 in the last 5 years with just over 2 full-time staff members. This year, our new, modular synthesis platform has made more than 1000 additional samples for us to analyse and catalogue. By virtue of the automation, the synthesis of these samples is automatically documented in excruciating detail, preparing them for upload and exploitation in large-scale materials databases. Having developed these proof-of-concepts, we find that materials research itself is changed dramatically by automating dull tasks in a laboratory. This talk is intended to spark ideas and invite collaborations by providing an overview of: 1) the current improvements in our wide-range X-ray scattering laboratory methodology, 2) Introduce some of our open-source analysis and simulation software, touching on scattering, diffraction and PDF, and 3) introducing our open, modular robotic platform for systematic sample preparation. Finally, the remaining bottlenecks and points of attention across all three are highlighted. T2 - Swiss Society for Crystallography (SSCr) annual meeting CY - Zurich, Switzerland DA - 08.09.2023 KW - Lab automation KW - Fourier transforms KW - X-ray scattering KW - Robotic synthesis KW - Data stewardship KW - Holistic experimental procedures KW - MOUSE KW - Metal-organic frameworks KW - High-throughput measurements PY - 2023 AN - OPUS4-58237 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - Glimpses of the Future : Oh my god it’s full of metadata! N2 - In this talk, the importance of metadata is underscored by real-world examples. Metadata is essential to alleviating the reproducibility crises in science. This imples that a wide range of metadata must be collected, with a heavy emphasis on the automated collection of such metadata. This must subsequently be organized in an intelligible, archival structure, when possible with units and uncertainties. Such metadata can aid in improving the usage efficiency of instrumentation, as is demonstrated on the MOUSE instrument. This metadata can now be used to connect the various aspects of the holistic experimental procedure to gain better insights on the materials structure. A second example shows the extraction and organization of such metadata from an automated materials development platform, collected during the synthesis of 1200 samples. These metadata from the synthesis can then be linked to the results from the analysis of these samples, to find direct correlations between the synthesis parameters and the final structure of the materials. T2 - Helmholtz Incubator Summer Academy - Next Level Data Science CY - Online meeting DA - 18.09.2023 KW - Metadata KW - Lab automation KW - Data provenance KW - High-throughput KW - Correlative analysis KW - MOUSE KW - X-ray scattering KW - Robotics PY - 2023 AN - OPUS4-58463 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - A holistic experiment chain for scattering-powered materials science investigations N2 - In our (dramatically understaffed) X-ray scattering laboratory, developing a systematic, holistic methodology1 let us provide scattering and diffraction information for more than 2100 samples for 200+ projects led by 120+ collaborators over the last five years. Combined with universal, automat-ed data correction pipelines, as well as our analysis and simulation software, this led to more than 40 papers2 in the last 5 years with just over 2 full-time staff members. While this approach greatly improved the consistency of the results, the consistency of the samples and sample series provided by the users was less reliable nor necessarily reproducible. To address this issue, we built an EPICS-controlled, modular synthesis platform to add to our laboratory. To date, this has prepared over 1200 additional (Metal-Organic Framework) samples for us to meas-ure, analyse and catalogue. By virtue of the automation, the synthesis of these samples is automat-ically documented in excruciating detail, preparing them for upload and exploitation in large-scale materials databases alongside the morphological results obtained from the automated X-ray scat-tering analysis. Having developed these proof-of-concepts, we find that the consistency of results are greatly im-proved by virtue of their reproducibility, hopefully adding to the reliability of the scientific findings as well. Additionally, the nature of the experiments has changed greatly, with much more emphasis on preparation and careful planning. This talk will discuss the advantages and disadvantages of this highly integrated approach and will touch upon upcoming developments. T2 - canSAS-XIII CY - Grenoble, France DA - 16.10.2023 KW - Methodology KW - Lab automation KW - X-ray scattering KW - Automated synthesis KW - Data stewardship KW - Holistic experimental procedures KW - Scicat PY - 2023 AN - OPUS4-58643 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Dal Molin, E. S. A1 - Henning, L. M. A1 - Müller, J. T. A1 - Smales, Glen Jacob A1 - Pauw, Brian Richard A1 - Bekheet, M. F. A1 - Gurlo, A. A1 - Simon, U. T1 - Robocasting of ordered mesoporous silica‐based monoliths: Rheological, textural, and mechanical characterization N2 - Hierarchically porous, high‐surface‐area silica materials are excellent candidates for multiple applications like catalysis and environmental remediation. Shaping these materials with additive manufacturing (AM) techniques, like robocasting, could enable their use with the benefit of on‐demand, customized shaping and maximizing performance. Herein, ordered mesoporous silica COK‐12 slurries were robocasted into monoliths, containing different ratios of uncalcined COK‐12 and sodium bentonite (0–25 wt.%). The rheology of the mixed slurries is characterized by lower flow indexes (0.69 vs. 0.32) and higher yield stresses (96 vs. 259 Pa) compared to pure COK‐12 ones. Monoliths were printed in woodpile structures and calcined at 600°C. Micro‐CT measurements showed a linear shrinkage of 25% after calcination. Mechanical characterization showed increased uniaxial strength (0.20 ± 0.07 to 1.0 ± 0.3 MPa) with increasing binder/solids ratio from 13 to 25%. The amorphous, mesoporous structure of COK‐12 was retained. The structures exhibited open porosities of 52 ± 4% and showed higher specific mesopore volumes, and increased average mesopore size (6 vs. 8 nm) compared to COK‐12. Small‐angle x‐ray scattering analysis revealed an increased lattice parameter (10.3 vs. 11.0 nm) and reduced wall thickness (3.1 nm vs. 4.1 nm) of the COK‐12 in the monoliths. These properties indicate suitability for their application as porous supports and adsorbents. KW - Industrial and Manufacturing Engineering KW - Additive manufacturing KW - OMS KW - Porous materials KW - Robocasting KW - X-ray scattering KW - MOUSE PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-582503 DO - https://doi.org/10.1002/nano.202300109 VL - 4 IS - 11-12 SP - 615 EP - 631 PB - Wiley-VCH GmbH AN - OPUS4-58250 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -