TY - JOUR A1 - Monakhova, Yulia A1 - Soboleva, Polina M. A1 - Fedotova, Elena S. A1 - Musina, Kristina T. A1 - Burmistrova, Natalia A. T1 - Quantum chemical calculations of IR spectra of heparin disaccharide subunits JF - Computational and Theoretical Chemistry N2 - Heparin is a natural polysaccharide, which plays essential role in many biological processes. Alterations in building blocks can modify biological roles of commercial heparin products, due to significant changes in the conformation of the polymer chain. The variability structure of heparin leads to difficulty in quality control using different analytical methods, including infrared (IR) spectroscopy. In this paper molecular modelling of heparin disaccharide subunits was performed using quantum chemistry. The structural and spectral parameters of these disaccharides have been calculated using RHF/6-311G. In addition, over-sulphated chondroitin sulphate disaccharide was studied as one of the most widespread contaminants of heparin. Calculated IR spectra were analyzed with respect to specific structure parameters. IR spectroscopic fingerprint was found to be sensitive to substitution pattern of disaccharide subunits. Vibrational assignments of calculated spectra were correlated with experimental IR spectral bands of native heparin. Chemometrics was used to perform multivariate analysis of simulated spectral data. KW - IR spectroscopy KW - Chemometrics KW - Quantum chemistry KW - Molecular modelling KW - Quality control Y1 - 2022 SN - 2210-271X U6 - https://doi.org/10.1016/j.comptc.2022.113891 VL - 1217 IS - Article number: 113891 PB - Elsevier CY - New York, NY ER - TY - JOUR A1 - Monakhova, Yulia A1 - Diehl, Bernd W.K. T1 - Multinuclear NMR screening of pharmaceuticals using standardization by 2H integral of a deuterated solvent JF - Journal of Pharmaceutical and Biomedical Analysis N2 - NMR standardization approach that uses the 2H integral of deuterated solvent for quantitative multinuclear analysis of pharmaceuticals is described. As a proof of principle, the existing NMR procedure for the analysis of heparin products according to US Pharmacopeia monograph is extended to the determination of Na+ and Cl- content in this matrix. Quantification is performed based on the ratio of a 23Na (35Cl) NMR integral and 2H NMR signal of deuterated solvent, D2O, acquired using the specific spectrometer hardware. As an alternative, the possibility of 133Cs standardization using the addition of Cs2CO3 stock solution is shown. Validation characteristics (linearity, repeatability, sensitivity) are evaluated. A holistic NMR profiling of heparin products can now also be used for the quantitative determination of inorganic compounds in a single analytical run using a single sample. In general, the new standardization methodology provides an appealing alternative for the NMR screening of inorganic and organic components in pharmaceutical products. KW - NMR spectroscopy KW - Inorganic ions KW - Heparin KW - Standardization Y1 - 2022 SN - 0731-7085 U6 - https://doi.org/10.1016/j.jpba.2021.114530 VL - 209 IS - Article number: 114530 PB - Elsevier ER - TY - JOUR A1 - Monakhova, Yulia A1 - Diehl, Bernd W.K. T1 - Nuclear magnetic resonance spectroscopy as an elegant tool for a complete quality control of crude heparin material JF - Journal of Pharmaceutical and Biomedical Analysis N2 - Nuclear magnetic resonance (NMR) spectrometric methods for the quantitative analysis of pure heparin in crude heparin is proposed. For quantification, a two-step routine was developed using a USP heparin reference sample for calibration and benzoic acid as an internal standard. The method was successfully validated for its accuracy, reproducibility, and precision. The methodology was used to analyze 20 authentic porcine heparinoid samples having heparin content between 4.25 w/w % and 64.4 w/w %. The characterization of crude heparin products was further extended to a simultaneous analysis of these common ions: sodium, calcium, acetate and chloride. A significant, linear dependence was found between anticoagulant activity and assayed heparin content for thirteen heparinoids samples, for which reference data were available. A Diffused-ordered NMR experiment (DOSY) can be used for qualitative analysis of specific glycosaminoglycans (GAGs) in heparinoid matrices and, potentially, for quantitative prediction of molecular weight of GAGs. NMR spectrometry therefore represents a unique analytical method suitable for the simultaneous quantitative control of organic and inorganic composition of crude heparin samples (especially heparin content) as well as an estimation of other physical and quality parameters (molecular weight, animal origin and activity). KW - NMR spectroscopy KW - Heparin KW - Crude heparin KW - USP KW - Ions Y1 - 2022 U6 - https://doi.org/10.1016/j.jpba.2022.114915 SN - 0731-7085 VL - 219 IS - Article number: 114915 PB - Elsevier CY - New York, NY ER - TY - CHAP A1 - Milijaš, Aleksa A1 - Šakić, Bogdan A1 - Marinković, Marko A1 - Butenweg, Christoph A1 - Gams, Matija A1 - Klinkel, Sven ED - Arion, Cristian ED - Scupin, Alexandra ED - Ţigănescu, Alexandru T1 - Effects of prior in-plane damage on out-of-plane response of masonry infills with openings T2 - The Third European Conference on Earthquake Engineering and Seismology N2 - Masonry infill walls are the most traditional enclosure system that is still widely used in RC frame buildings all over the world, particularly in seismic active regions. Although infill walls are usually neglected in seismic design, during an earthquake event they are subjected to in-plane and out-of-plane forces that can act separately or simultaneously. Since observations of damage to buildings after recent earthquakes showed detrimental effects of in-plane and out-of-plane load interaction on infill walls, the number of studies that focus on influence of in-plane damage on out-of-plane response has significantly increased. However, most of the xperimental campaigns have considered only solid infills and there is a lack of combined in-plane and out-of-plane experimental tests on masonry infills with openings, although windows and doors strongly affect seismic performance. In this paper, two types of experimental tests on infills with window openings are presented. The first is a pure out-of-plane test and the second one is a sequential in-plane and out-of-plane test aimed at investigating the effects of existing in-plane damage on outof-plane response. Additionally, findings from two tests with similar load procedure that were carried out on fully infilled RC frames in the scope of the same project are used for comparison. Test results clearly show that window opening increased vulnerability of infills to combined seismic actions and that prevention of damage in infills with openings is of the utmost importance for seismic safety. KW - Seismic loading KW - In-plane load KW - Out-of-plane load KW - Interaction KW - Window opening Y1 - 2022 SN - 978-973-100-533-1 N1 - 3ECEES - Third European Conference on Earthquake Engineering and Seismology, September 4 – September 9, 2022, Bucharest SP - 2747 EP - 2756 ER - TY - CHAP A1 - Mertens, Alexander A1 - Brauner, Philipp A1 - Baier, Ralph A1 - Brillowski, Florian A1 - Dammers, Hannah A1 - van Dyck, Marc A1 - Kong, Iris A1 - Königs, Peter A1 - Kordtomeikel, Frauke A1 - Liehner, Gian Luca A1 - Pütz, Sebastian A1 - Rodermann, Niklas A1 - Schaar, Anne Kathrin A1 - Steuer-Dankert, Linda A1 - Vervier, Luisa A1 - Wlecke, Shari A1 - Gries, Thomas A1 - Leicht-Scholten, Carmen A1 - Nagel, Saskia K. A1 - Piller, Frank T. A1 - Schuh, Günther A1 - Ziefle, Martina A1 - Nitsch, Verena ED - Michael, Judith ED - Pfeiffer, Jérôme ED - Wortmann, Andreas T1 - Modelling Human Factors in Cyber Physical Production Systems by the Integration of Human Digital Shadows T2 - Modellierung 2022 Satellite Events N2 - The future of industrial manufacturing and production will increasingly manifest in the form of cyber-physical production systems. Here, Digital Shadows will act as mediators between the physical and digital world to model and operationalize the interactions and relationships between different entities in production systems. Until now, the associated concepts have been primarily pursued and implemented from a technocentric perspective, in which human actors play a subordinate role, if they are considered at all. This paper outlines an anthropocentric approach that explicitly considers the characteristics, behavior, and traits and states of human actors in socio-technical production systems. For this purpose, we discuss the potentials and the expected challenges and threats of creating and using Human Digital Shadows in production. KW - human digital shadow KW - cyber physical production system KW - human factors Y1 - 2022 U6 - https://doi.org/10.18420/modellierung2022ws-018 N1 - Modellierung 2022, 27. Juni - 01. Juli 2022, Hamburg, Deutschland SP - 147 EP - 149 PB - GI Gesellschaft für Informatik CY - Bonn ER - TY - CHAP A1 - Mayntz, Joscha A1 - Keimer, Jona A1 - Dahmann, Peter A1 - Hille, Sebastian A1 - Stumpf, Eike A1 - Fisher, Alex A1 - Dorrington, Graham T1 - Electrical Drive and Regeneration in General Aviation Flight with Propellers T2 - Deutscher Luft- und Raumfahrtkongress 2020 N2 - Electric flight has the potential for a more sustainable and energy-saving way of aviation compared to fossil fuel aviation. The electric motor can be used as a generator inflight to regenerate energy during descent. Three different approaches to regenerating with electric propeller powertrains are proposed in this paper. The powertrain is to be set up in a wind tunnel to determine the propeller efficiency in both working modes as well as the noise emissions. Furthermore, the planned flight tests are discussed. In preparation for these tests, a yaw stability analysis is performed with the result that the aeroplane is controllable during flight and in the most critical failure case. The paper shows the potential for inflight regeneration and addresses the research gaps in the dual role of electric powertrains for propulsion and regeneration of general aviation aircraft. KW - Propeller Aerodynamics KW - Flight Tests KW - Flight Mechanics KW - Electrical Flight KW - Inflight Regeneration, Recuperation Y1 - 2022 U6 - https://doi.org/10.25967/530100 N1 - Deutscher Luft- und Raumfahrtkongress 2020, 1. - 3. September 2020, Online PB - DGLR CY - Bonn ER - TY - JOUR A1 - Maurischat, Andreas T1 - Algebraic independence of the Carlitz period and its hyperderivatives JF - Journal of Number Theory KW - Drinfeld modules KW - Periods KW - t-modules KW - Transcendence KW - Higher derivations Y1 - 2022 U6 - https://doi.org/10.1016/j.jnt.2022.01.006 SN - 0022-314X VL - 240 SP - 145 EP - 162 PB - Elsevier CY - Orlando, Fla. ER - TY - CHAP A1 - Maurer, Florian T1 - Framework to provide a simulative comparison of different energy market designs T2 - Energy Informatics N2 - Useful market simulations are key to the evaluation of diferent market designs existing of multiple market mechanisms or rules. Yet a simulation framework which has a comparison of diferent market mechanisms in mind was not found. The need to create an objective view on different sets of market rules while investigating meaningful agent strategies concludes that such a simulation framework is needed to advance the research on this subject. An overview of diferent existing market simulation models is given which also shows the research gap and the missing capabilities of those systems. Finally, a methodology is outlined how a novel market simulation which can answer the research questions can be developed. Y1 - 2022 U6 - https://doi.org/10.1186/s42162-022-00215-6 SN - 2520-8942 N1 - 11th DACH+ Conference on Energy Informatics, 15-16 September 2022, Freiburg, Germany VL - 5 IS - 2, Article number: 12 SP - 18 EP - 20 PB - Springer Nature ER - TY - JOUR A1 - Marinković, Marko A1 - Butenweg, Christoph ED - Ford, Michael C. T1 - Experimental testing of decoupled masonry infills with steel anchors for out-of-plane support under combined in-plane and out-of-plane seismic loading JF - Construction and Building Materials N2 - Because of simple construction process, high energy efficiency, significant fire resistance and excellent sound isolation, masonry infilled reinforced concrete (RC) frame structures are very popular in most of the countries in the world, as well as in seismic active areas. However, many RC frame structures with masonry infills were seriously damaged during earthquake events, as the traditional infills are generally constructed with direct contact to the RC frame which brings undesirable infill/frame interaction. This interaction leads to the activation of the equivalent diagonal strut in the infill panel, due to the RC frame deformation, and combined with seismically induced loads perpendicular to the infill panel often causes total collapses of the masonry infills and heavy damages to the RC frames. This fact was the motivation for developing different approaches for improving the behaviour of masonry infills, where infill isolation (decoupling) from the frame has been more intensively studied in the last decade. In-plane isolation of the infill wall reduces infill activation, but causes the need for additional measures to restrain out-of-plane movements. This can be provided by installing steel anchors, as proposed by some researchers. Within the framework of European research project INSYSME (Innovative Systems for Earthquake Resistant Masonry Enclosures in Reinforced Concrete Buildings) the system based on a use of elastomers for in-plane decoupling and steel anchors for out-of-plane restrain was tested. This constructive solution was tested and deeply investigated during the experimental campaign where traditional and decoupled masonry infilled RC frames with anchors were subjected to separate and combined in-plane ‬and out-of-plane loading. Based on a detailed evaluation and comparison of the test results, the performance and effectiveness of the developed system are illustrated. KW - Masonry infill KW - Reinforced concrete frame KW - Earthquake KW - INSYSME KW - Decoupling Y1 - 2022 U6 - https://doi.org/10.1016/j.conbuildmat.2021.126041 SN - 1879-0526 SN - 0950-0618 VL - 318 IS - 1 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Marinkovic, Marko A1 - Butenweg, Christoph T1 - Numerical analysis of the in-plane behaviour of decoupled masonry infilled RC frames JF - Engineering Structures N2 - Damage of reinforced concrete (RC) frames with masonry infill walls has been observed after many earthquakes. Brittle behaviour of the masonry infills in combination with the ductile behaviour of the RC frames makes infill walls prone to damage during earthquakes. Interstory deformations lead to an interaction between the infill and the RC frame, which affects the structural response. The result of this interaction is significant damage to the infill wall and sometimes to the surrounding structural system too. In most design codes, infill walls are considered as non-structural elements and neglected in the design process, because taking into account the infills and considering the interaction between frame and infill in software packages can be complicated and impractical. A good way to avoid negative aspects arising from this behavior is to ensure no or low-interaction of the frame and infill wall, for instance by decoupling the infill from the frame. This paper presents the numerical study performed to investigate new connection system called INODIS (Innovative Decoupled Infill System) for decoupling infill walls from surrounding frame with the aim to postpone infill activation to high interstory drifts thus reducing infill/frame interaction and minimizing damage to both infills and frames. The experimental results are first used for calibration and validation of the numerical model, which is then employed for investigating the influence of the material parameters as well as infill’s and frame’s geometry on the in-plane behaviour of the infilled frames with the INODIS system. For all the investigated situations, simulation results show significant improvements in behaviour for decoupled infilled RC frames in comparison to the traditionally infilled frames. KW - Seismic loading KW - Earthquake KW - In-plane performance, isolation KW - Infill wall design KW - Numerical modelling Y1 - 2022 U6 - https://doi.org/10.1016/j.engstruct.2022.114959 SN - 0141-0296 VL - 272 IS - 1 PB - Elsevier CY - Amsterdam ER -