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- ItemMagnetic anisotropy of endohedral lanthanide ions: paramagnetic NMR study of MSc2N@C80-Ih with M running through the whole 4f row(Cambridge : RSC, 2015) Zhang, Y.; Krylov, D.; Rosenkranz, M.; Schiemenz, S.; Popov, A. A.Paramagnetic and variable temperature 13C and 45Sc nuclear magnetic resonance studies are performed for nitride clusterfullerenes MSc2N@C80 with icosahedral Ih(7) carbon cage, where M runs through all lanthanides forming nitride clusters. The influence of the endohedral lanthanide ions on the NMR spectral pattern is carefully followed, and dramatic differences are found in peak positions and line widths. Thus, 13C lines broaden from 0.01–0.02 ppm in diamagnetic MSc2N@C80 molecules (M = La, Y, Lu) to several ppm in TbSc2N@C80 and DySc2N@C80. Direction of the paramagnetic shift depends on the shape of the 4f electron density in corresponding lanthanide ions. In TmSc2N@C80 and ErSc2N@C80 with prolate 4f-density of lanthanide ions, 13C signals are shifted down-field, whereas 45Sc peaks are shifted up-field versus diamagnetic values. In all other MSc2N@C80 molecules lanthanide ions have oblate-shaped 4f electron density, and the lanthanide-induced shift is negative for 13C and positive for 45Sc peaks. Analysis of the pseudocontact and contact contributions to chemical shifts revealed that the pseudocontact term dominates both in 13C and 45Sc NMR spectra, although contact shifts for 13C signals are also considerable. Point charge computations of the ligand field splitting are performed to explain experimental results, and showed reasonable agreement with experimental pseudocontact shifts. Nitrogen atom bearing large negative charge and located close to the lanthanide ion results in large magnetic anisotropy of lanthanide ions in nitride clusterfullerenes with quasi-uniaxial ligand field.
- ItemHigh temperature behavior of rual thin films on piezoelectric CTGS and LGS substrates(Basel : MDPI AG, 2020) Seifert, M.This paper reports on a significant further improvement of the high temperature stability of RuAl thin films (110 nm) on the piezoelectric Ca3TaGa3Si2O14 (CTGS) and La3Ga5SiO14 (LGS) substrates. RuAl thin films with AlN or SiO2 cover layers and barriers to the substrate (each 20 nm), as well as a combination of both were prepared on thermally oxidized Si substrates, which serve as a reference for fundamental studies, and the piezoelectric CTGS, as well as LGS substrates. In somefilms, additional Al layers were added. To study their high temperature stability, the samples were annealed in air and in high vacuum up to 900 °C, and subsequently their cross-sections, phase formation, film chemistry, and electrical resistivity were analyzed. It was shown that on thermally oxidized Si substrates, all films were stable after annealing in air up to 800 °C and in high vacuum up to 900 °C. The high temperature stability of RuAl thin films on CTGS substrates was improved up to 900 °C in high vacuum by the application of a combined AlN/SiO2 barrier layer and up to 800 °C in air using a SiO2 barrier. On LGS, the films were only stable up to 600 °C in air; however, a single SiO2 barrier layer was sufficient to prevent oxidation during annealing at 900 °C in high vacuum.
- ItemComposition profiling of inhomogeneous SiGe nanostructures by Raman spectroscopy(New York, NY [u.a.] : Springer, 2012) Picco, A.; Bonera, E.; Pezzoli, F.; Grilli, E.; Schmidt, O.G.; Isa, F.; Cecchi, S.; Guzzi, M.In this work, we present an experimental procedure to measure the composition distribution within inhomogeneous SiGe nanostructures. The method is based on the Raman spectra of the nanostructures, quantitatively analyzed through the knowledge of the scattering efficiency of SiGe as a function of composition and excitation wavelength. The accuracy of the method and its limitations are evidenced through the analysis of a multilayer and of self-assembled islands.
- ItemImpact of process parameters and bulk properties on quality of dried hops(Basel : MDPI AG, 2020) Raut, Sharvari; Gersdorff, Gardis J.E. von; Münsterer, Jakob; Kammhuber, Klaus; Hensel, Oliver; Sturm, BarbaraHops are critical to the brewing industry. In commercial hop drying, a large bulk of hops is dried in multistage kilns for several hours. This affects the drying behavior and alters the amount and chemical composition of the hop oils. To understand these changes, hops of the var. Hallertauer Tradition were dried in bulks of 15, 25 and 35 kg/m2 at 60◦C and 0.35 m/s. Additionally, bulks of 25 kg/m2 were also dried at 65◦C and 0.45 m/s to assess the effect of change in temperature and velocity, respectively. The results obtained show that bulk weights significantly influence the drying behavior. Classification based on the cone size reveals 45.4% medium cones, 41.2% small cones and 8.6% large cones. The highest ∆E value of 6.3 and specific energy consumption (113,476 kJ/kgH2O) were observed for the 15 kg/m2 bulk. Increasing the temperature from 60◦C to 65◦C increased the oil yield losses by about 7% and myrcene losses by 22%. The results obtained show that it is important to define and consider optimum bulk and process parameters, to optimize the hop drying process to improve the process efficiency as well the product quality. © 2020 by the authors. Licensee MDPI, Basel, Switzerland.
- ItemA multiwavelength study of the Stingray Nebula; properties of the nebula, central star, and dust(Bristol : IOP Publ., 2016) Otsuka, Masaaki; Parthasarathy, Mudumba; Tajitsu, Akito; Hubrig, SwetlanaWe performed a detail chemical abundance analysis and photo-ionization modeling of the Stingray Nebula (Hen3-1357, Parthasarathy et al. 1993[1]) to more characterize this PN. We calculated nine elemental abundances using collisionally excited lines (CELs) and recombination lines (RLs). The RL C/O ratio indicates that this PN is O-rich, which is supported by the detection of the broad amorphous silicate features at 9 and 18 μm By photo-ionization modeling, we investigated properties of the central star and derived the gas and dust masses. The nebular elemental abundances, the core-mass of the central star, and the gas mass are in agreement with the AGB model for the initially 1.5 M⊙ stars with the Z = 0.008.
- ItemFiber-integrated hollow-core light cage for gas spectroscopy(Melville, NY : AIP Publishing, 2021) Jang, Bumjoon; Gargiulo, Julian; Kim, Jisoo; Bürger, Johannes; Both, Steffen; Lehmann, Hartmut; Wieduwilt, Torsten; Weiss, Thomas; Maier, Stefan A.; Schmidt, Markus A.Interfacing integrated on-chip waveguides with spectroscopic approaches represents one research direction within current photonics aiming at reducing geometric footprints and increasing device densities. Particularly relevant is to connect chip-integrated waveguides with established fiber-based circuitry, opening up the possibility for a new class of devices within the field of integrated photonics. Here, one attractive waveguide is the on-chip light cage, confining and guiding light in a low-index core through the anti-resonance effect. This waveguide, implemented via 3D nanoprinting and reaching nearly 100% overlap of mode and material of interest, uniquely provides side-wise access to the core region through the open spaces between the cage strands, drastically reducing gas diffusion times. Here, we extend the capabilities of the light cage concept by interfacing light cages and optical fibers, reaching a fully fiber-integrated on-chip waveguide arrangement with its spectroscopic capabilities demonstrated here on the example of tunable diode laser absorption spectroscopy of ammonia. Controlling and optimizing the fiber circuitry integration have been achieved via automatic alignment in etched v-grooves on silicon chips. This successful device integration via 3D nanoprinting highlights the fiber-interfaced light cage to be an attractive waveguide platform for a multitude of spectroscopy-related fields, including bio-analytics, lab-on-chip photonic sensing, chemistry, and quantum metrology. © 2021 Author(s).
- ItemPinning of the Fermi Level in CuFeO2 by Polaron Formation Limiting the Photovoltage for Photochemical Water Splitting(Weinheim : Wiley-VCH Verlag, 2020) Hermans Y.; Klein A.; Sarker H.P.; Huda M.N.; Junge H.; Toupance T.; Jaegermann W.CuFeO2 is recognized as a potential photocathode for photo(electro)chemical water splitting. However, photocurrents with CuFeO2-based systems are rather low so far. In order to optimize charge carrier separation and water reduction kinetics, defined CuFeO2/Pt, CuFeO2/Ag, and CuFeO2/NiOx(OH)y heterostructures are made in this work through a photodeposition procedure based on a 2H CuFeO2 hexagonal nanoplatelet shaped powder. However, water splitting performance tests in a closed batch photoreactor show that these heterostructured powders exhibit limited water reduction efficiencies. To test whether Fermi level pinning intrinsically limits the water reduction capacity of CuFeO2, the Fermi level tunability in CuFeO2 is evaluated by creating CuFeO2/ITO and CuFeO2/H2O interfaces and analyzing the electronic and chemical properties of the interfaces through photoelectron spectroscopy. The results indicate that Fermi level pinning at the Fe3+/Fe2+ electron polaron formation level may intrinsically prohibit CuFeO2 from acquiring enough photovoltage to reach the water reduction potential. This result is complemented with density functional theory calculations as well. © 2020 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
- ItemEarth system modeling with endogenous and dynamic human societies: the copan:CORE open World–Earth modeling framework(Göttingen : Copernicus Publ., 2020) Donges, Jonathan F.; Heitzig, Jobst; Barfuss, Wolfram; Wiedermann, Marc; Kassel, Johannes A.; Kittel, Tim; Kolb, Jakob J.; Kolster, Till; Müller-Hansen, Finn; Otto, Ilona M.; Zimmerer, Kilian B.; Lucht, WolfgangAnalysis of Earth system dynamics in the Anthropocene requires explicitly taking into account the increasing magnitude of processes operating in human societies, their cultures, economies and technosphere and their growing feedback entanglement with those in the physical, chemical and biological systems of the planet. However, current state-of-the-art Earth system models do not represent dynamic human societies and their feedback interactions with the biogeophysical Earth system and macroeconomic integrated assessment models typically do so only with limited scope. This paper (i) proposes design principles for constructing world-Earth models (WEMs) for Earth system analysis of the Anthropocene, i.e., models of social (world)-ecological (Earth) coevolution on up to planetary scales, and (ii) presents the copan:CORE open simulation modeling framework for developing, composing and analyzing such WEMs based on the proposed principles. The framework provides a modular structure to flexibly construct and study WEMs. These can contain biophysical (e.g., carbon cycle dynamics), socio-metabolic or economic (e.g., economic growth or energy system changes), and sociocultural processes (e.g., voting on climate policies or changing social norms) and their feedback interactions, and they are based on elementary entity types, e.g., grid cells and social systems. Thereby, copan:CORE enables the epistemic flexibility needed for contributions towards Earth system analysis of the Anthropocene given the large diversity of competing theories and methodologies used for describing socio-metabolic or economic and sociocultural processes in the Earth system by various fields and schools of thought. To illustrate the capabilities of the framework, we present an exemplary and highly stylized WEM implemented in copan:CORE that illustrates how endogenizing sociocultural processes and feedbacks such as voting on climate policies based on socially learned environmental awareness could fundamentally change macroscopic model outcomes. © Author(s) 2020.
- ItemStability studies of ionic liquid [EMIm][NTf2] under short-term thermal exposure(London : RSC Publishing, 2016) Neise, Christin; Rautenberg, Christine; Bentrup, Ursula; Beck, Martin; Ahrenberg, Mathias; Schick, Christoph; Keßler, Olaf; Kragl, UdoIonic liquids (ILs) as new media for synthesis and as functional fluids in technical applications are still of high interest. Cooling a steel component from an annealing temperature of nearly 850 °C down to room temperature in a liquid bath is a technically important process. The use of ionic liquids offers advantages avoiding film boiling of the quenching medium. However, such a high immersion temperature exceeds the thermal stability of the IL, for example such as [EMIm][NTf2]. To obtain information about formation of potential toxic decomposition products, potential fragments at varied states of decomposition of [EMIm][NTf2] were studied by various spectroscopic and gravimetric methods. For the first time it was possible to quantify fluorine-containing products via mass spectrometry coupled directly with thermogravimetric (TG) measurements. While chemical and spectroscopic analysis of thermally stressed ILs revealed no hints concerning changes of composition after quenching hot steel for several times, the mass-spectrometer (MS) coupled TG analysis gives information by comparing the decomposition behaviour of fresh and used ILs. A number of fragments were detected in low amounts confirming the proposed decomposition mechanism.
- ItemHD DVD substrates for surface enhanced Raman spectroscopy analysis: fabrication, theoretical predictions and practical performance(London : RSC Publishing, 2016) Radu, A.I.; Ussembayev, Y.Y.; Jahn, M.; Schubert, U.S.; Weber, K.; Cialla-May, D.; Hoeppener, S.; Heisterkamp, A.; Popp, J.Commercial HD DVDs provide a characteristic structure of encoding pits which were utilized to fabricate cost efficiently large area SERS substrates for chemical analysis. The study targets the simulation of the plasmonic structure of the substrates and presents an easily accessible fabrication process to obtain highly sensitive SERS active substrates. The theoretical simulation predicted the formation of supermodes under optimized illumination conditions, which were verified experimentally. First tests of the developed SERS substrates demonstrated their excellent potential for detecting vitamin A and pro-vitamin A at low concentration levels.