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Relative cross sections for m-fold photoionization (m = 1,., 5) of Fe3+ by single-photon absorption were measured employing the photon-ion merged-beams setup PIPE at the PETRA III synchrotron light source operated at DESY in Hamburg, Germany. The photon energies used spanned the range of 680-950 eV, covering both the photoexcitation resonances from the 2p and 2s shells, as well as the direct ionization from both shells. Multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations were performed to simulate the total photoexcitation spectra. Good agreement was found with the experimental results. These computations helped to assign several strong resonance features to specific transitions. We also carried out Hartree-Fock calculations with relativistic extensions taking into account both photoexcitation and photoionization. Furthermore, we performed extensive MCDHF calculations of the Auger cascades that result when an electron is removed from the 2p and 2s shells of Fe3+. Our theoretically predicted charge-state fractions are in good agreement with the experimental results, representing a substantial improvement over previous theoretical calculations. The main reason for the disagreement with the previous calculations is their lack of inclusion of slow Auger decays of several configurations that can only proceed when accompanied by de-excitation of two electrons. In such cases, this additional shake-down transition of a (sub)valence electron is required to gain the necessary energy for the release of the Auger electron.

This study considers the influence of purity and surface area on the thermal and oxidation properties of hexagonal boron nitride (h-BN) nanoplatelets, which represent crucial factors in high-temperature oxidizing environments. Three h-BN nanoplatelet-based materials, synthesized with different purity levels and surface areas (~3, ~56, and ~140 m2/g), were compared, including a commercial BN reference. All materials were systematically analyzed by various characterization techniques, including gas pycnometry, scanning electron microscopy, X-ray diffraction, Fourier-transform infrared radiation, X-ray photoelectron spectroscopy, gas sorption analysis, and thermal gravimetric analysis coupled with differential scanning calorimetry. Results indicated that the thermal stability and oxidation resistance of the synthesized materials were improved by up to ~13.5% (or by 120 °C) with an increase in purity. Furthermore, the reference material with its high purity and low surface area (~4 m2/g) showed superior performance, which was attributed to the minimized reactive sites for oxygen diffusion due to lower surface area availability and fewer possible defects, highlighting the critical roles of both sample purity and accessible surface area in h-BN thermo-oxidative stability. These findings highlight the importance of focusing on purity and surface area control in developing BN-based nanomaterials, offering a path to enhance their performance in extreme thermal and oxidative conditions. [ABSTRACT FROM AUTHOR]

Ultrasonic mixing is a well‐established method to disperse and mix substances. However, the effects of ultrasound on dispersed soft particles as well as on their adsorption kinetics at interfaces remain unexplored. Ultrasound not only accelerates the movement of particles via acoustic streaming, but recent research indicates that it can also manipulate the interaction of soft particles with the surrounding liquid. In this study, it evaluates the adsorption kinetics of microgel at the water‐oil interface under the influence of ultrasound. It quantifies how acoustic streaming accelerates the reduction of interfacial tension. It uses high‐frequency and low‐amplitude ultrasound, which has no destructive effects. Furthermore, it discusses the ultrasound‐induced shrinking and thus interfacial rearrangement of the microgels, which plays a secondary but non‐negligible role on interfacial tension reduction. It shows that the decrease in interfacial tension due to the acoustic streaming is stronger for microgels with higher cross‐linker density. Moreover, it shows that ultrasound can induce a reversible decrease in interfacial tension due to the shrinkage of microgels at the interface. The presented results may lead to a better understanding in any field where ultrasonic waves meet soft particles, e.g., controlled destabilization in foams and emulsions or systems for drug release. [ABSTRACT FROM AUTHOR]

This study reports on the applicability of X-ray transmission (XRT), small- and wide-angle X-ray scattering (SAXS/WAXS) and small-angle neutron scattering (SANS) for investigating fundamental processes taking place in the working electrode of an electric double-layer capacitor with 1 M RbBr aqueous electrolyte at different applied potentials. XRT and incoherent neutron scattering are employed to determine global ion- and water-concentration changes and associated charge-balancing mechanisms. We showcase the suitability of SAXS and SANS, respectively, to get complementary information on local ion and solvent rearrangement in nanoconfinement, but also underscore the limitations of simple qualitative models, asking for more quantitative descriptions of water–water and ion–water interactions via detailed atomistic modelling approaches. [ABSTRACT FROM AUTHOR]

This article presents a systematic mapping study on the model‐driven engineering of safety and security concerns in software systems. Combined modeling and development of both safety and security concerns is an emerging field of research as both concerns affect one another in unique ways. Our mapping study provides an overview of the current state of the art in this field. This study carefully selected 143 publications out of 27,259 relevant papers through a rigorous and systematic process. This study then proposes and answers questions such as frequently used methods and tools and development stages where these concerns are typically investigated in application domains. Additionally, we identify the community's preference for publication venues and trends. The discussion on obtained results also features the gained insights and future research directions. [ABSTRACT FROM AUTHOR]

In situ small‐angle X‐ray scattering (SAXS) was employed to identify critical parameters during thermal treatment for template removal of an ordered mesoporous carbon precursor synthesized via a direct soft‐templating route. The structural parameters obtained from the SAXS data as a function of time were the lattice parameter of the 2D hexagonal structure, the diameter of the cylindrical mesostructures and a power‐law exponent characterizing the interface roughness. Moreover, detailed information on contrast changes and pore lattice order was obtained from analysis of the integrated SAXS intensity of the Bragg and diffuse scattering separately. Five characteristic regions during heat treatment were identified and discussed regarding the underlying dominant processes. The influence of temperature and O2/N2 ratio on the final structure was analyzed, and parameter ranges were identified for an optimized template removal without strongly affecting the matrix. The results indicate that the final structure and controllability of the process are optimum for temperatures between 260 and 300°C with a gas flow containing 2 mol% of O2. [ABSTRACT FROM AUTHOR]

The unprecedented combination of transient absorption and ion mass spectroscopy with attosecond resolution is used to study and control the complex multidimensional excitation and decay cascade of an ultrafast Auger process in krypton.

In this study, a first approach to model drop size distributions in agitated nanoparticle-stabilized liquid/liquid systems with population balance equations is presented. Established coalescence efficiency models fail to predict the effect of steric hindrance of nanoparticles at the liquid/liquid interface during the film drainage process. A novel modified coalescence efficiency is developed for the population balance framework based on the film drainage model. The elaborate submodel considers the desorption energy required to detach a particle from the interface, representing an energy barrier against coalescence. With an additional implemented function in the population balance framework, the interface coverage rate by particles is calculated for each time step. The transient change of the coverage degree of the phase interface by particles is thereby considered in the submodel. Validation of the modified submodel was performed with experimental data of agitated water-in-oil (w/o) dispersions, stabilized by well-defined spherical silica nanoparticles. The nanospheres with a size of 28 nm are positively charged and were hydrophobized by silanization with dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammoniumchloride. This modeling approach is a first step toward predicting time-resolved dynamic drop size distributions of nanoparticle-stabilized liquid/liquid systems. [ABSTRACT FROM AUTHOR]

The incorporation of soft hydrophilic particles at the interface of water in non-polar oil emulsion droplets is crucial for several applications. However, the stabilization of water in non-polar oil emulsions with hydrophilic soft material alone is, besides certain exceptions, not possible. In our previous works, we showed that stabilizing the emulsions with well-characterized spherical hydrophobic silica nanospheres (SNs) and soft equally charged microgel particles (MGs) is a robust strategy to stabilize w/o emulsions while still incorporating a large amount of MGs at the interface. In the present study, we address the question of what the maximum amount of MGs at the interface in these kinds of emulsion droplets can be. By using well-characterized mono-disperse SNs, we are able to calculate the fraction of interface covered by the SNs and complementary that of the present MG. We found that it is not possible to decrease the SN coverage below 56% irrespective of MG softness and SN size. The findings elucidate new perspectives to the broader topic of soft/solid stabilized emulsions. [ABSTRACT FROM AUTHOR]

Coffee, as one of the most traded resources, generates a vast amount of biogenic by-products. Coffee silver skins (CSS), a side stream from the roasting process, account for about 4 wt.%. Despite the abundancy of CSS, possible routes to generate added value for broad applications are limited. Herein, we present an approach to use CSS as a precursor material for supercapacitor electrodes. KOH activated carbon (AC) was produced from CSS. The resulting AC—CSS was characterized by X-ray diffraction, gas sorption analysis, scanning electron microscopy, and Raman spectroscopy. The highly porous AC—CSS exposes a specific surface area of more than 2500 m2 g−1. Electrodes formed with AC—CSS were electrochemically characterized by performing cyclic voltammetry and galvanostatic cycling. The electrodes were further assembled into a supercapacitor device and operated using 1 M sulfuric acid as electrolyte. In addition, various quinones were added to the electrolyte and their impact on the capacitance of AC—CSS electrodes was analyzed. In this work, we were able to show that CSS are a valuable source for supercapacitor applications and that coffee-waste-derived quinones can act as capacitance enhancers. Thus, the findings of this research show a valuable path towards sustainable and green energy storage solutions. [ABSTRACT FROM AUTHOR]

This study investigates the capability of the Southeast Mesohellenic Trough (SE MHT) sandstone formations to serve as a potential reservoir for CO2 storage in response to the emerging climate change issues by promoting environmentally friendly mineral sequestration applications. Sandstone samples, for the first time, were evaluated for their petrographic characteristics, mineral chemistry, geochemical properties, as well as their petrophysical and gas adsorption properties through tests. The sandstones were tested and classified into distinct groups. The most promising site to be considered for pilot CO2 storage testing is the Pentalofos Formation locality since its sandstones display specific mineral phases with the proper modal composition to conceivably react with injected CO2, leading to the development of newly formed and stable secondary mineral phases. The gas adsorption results are also more encouraging for sandstones from this sedimentary formation. All the measured UCS (uniaxial compressive strength), Ei (bending stiffness), and ν (Poisson's ratio) results are above those dictated by international standards to perform CO2 storage practices safely. Furthermore, the specified targeted locality from the Pentalofos Formation holds the geological advantage of being overlaid by an impermeable cap-rock formation, making it suitable for deploying CO2 mineralization practices. The demarcated area could permanently store a calculated amount of ~50 × 105 tons of CO2 within the geological reservoir by reacting with the specified mineral phases, as specified through the proposed petrographic PrP index (potential reactive phases). [ABSTRACT FROM AUTHOR]

Pickering emulsions (PEs), i.e. particle stabilized emulsions, are used as reaction environments in biphasic catalysis for the hydroformylation of 1-dodecene into tridecanal using the catalyst rhodium (Rh)–sulfoxantphos (SX). The present study connects the knowledge about particle–catalyst interactions and PE structure with the reaction results. It quantifies the efficiency of the catalytic performance of the catalyst localized in the voids between the particles (liquid–liquid interface) and the catalyst adsorbed on the particle surface (liquid–solid interface) using a new numerical approach. First, it is ensured that the overall packing density and geometry at the droplet interface and the size of the water droplets of the resulting w/o PEs are predictable. Second, it is shown that approximately all particles assemble at the droplet surface after emulsion preparation and neither the packing parameter nor the droplet size change with the particle surface charge or size when the total particle cross section is kept constant. Third, studies on the influence of the catalyst on the emulsion structure reveal that irrespective of the particle charge the surface active and negatively charged catalyst Rh–SX reduces the PE droplet size significantly and decreases the particle packing parameter from s = 0.91 (hexagonal packing in 2D) to s = 0.69 (shattered structure). In this latter case, large voids of the free w/o interface form and become covered with the catalyst. With a deep knowledge about the PE structure the reaction efficiencies of the liquid–liquid vs. the solid–liquid interface are quantified. By excluding any other influence factors, it is shown that the activity of the catalyst is the same at the fluid and solid interface and the performance of the reaction is explained by the geometry of the system. After the reaction, the catalyst retention via membrane filtration is shown to be successfully achieved without damaging the emulsions. This enables the continuous recovery of the catalyst, i.e. the most expensive compound in PE-based catalytic reactions, being a crucial criterion for industrial applications. [ABSTRACT FROM AUTHOR]

Ultrafast spectroscopy with attosecond resolution has enabled the real time observation of ultrafast electron dynamics in atoms, molecules and solids. These experiments employ attosecond pulses or pulse trains and explore dynamical processes in a pump–probe scheme that is selectively sensitive to electronic state of matter via photoelectron or XUV absorption spectroscopy or that includes changes of the ionic state detected via photo-ion mass spectrometry. Here, we demonstrate how the implementation of combined photo-ion and absorption spectroscopy with attosecond resolution enables tracking the complex multi-dimensional excitation and decay cascade of an Auger auto-ionization process of a few femtoseconds in highly excited krypton. In tandem with theory, our study reveals the role of intermediate electronic states in the formation of multiply charged ions. Amplitude tuning of a dressing laser field addresses different groups of decay channels and allows exerting temporal and quantitative control over the ionization dynamics in rare gas atoms. [ABSTRACT FROM AUTHOR]

This paper reports on the aims, the approach, and the results of the European project RACE. The project aim was to enhance the behavior of an autonomous robot by having the robot learn from conceptualized experiences of previous performance, based on initial models of the domain and its own actions in it. This paper introduces the general system architecture; it then sketches some results in detail regarding hybrid reasoning and planning used in RACE, and instances of learning from the experiences of real robot task execution. Enhancement of robot competence is operationalized in terms of performance quality and description length of the robot instructions, and such enhancement is shown to result from the RACE system. [ABSTRACT FROM AUTHOR]

This article presents a systematic mapping study on the model-driven engineering of safety and security concerns in software systems. Combined modeling and development of both safety and security concerns is an emerging field of research as both concerns affect one another in unique ways. Our mapping study provides an overview of the current state of the art in this field. This study carefully selected 143 publications out of 27,259 relevant papers through a rigorous and systematic process. This study then proposes and answers questions such as frequently used methods and tools and development stages where these concerns are typically investigated in application domains. Additionally, we identify the community's preference for publication venues and trends. The discussion on obtained results also features the gained insights and future research directions., (© 2022 The Authors. Journal of Software: Evolution and Process published by John Wiley & Sons Ltd.)