TY - JOUR A1 - Burger, René A1 - Lindner, Simon A1 - Rumpf, Jessica A1 - Do, Xuan Tung A1 - Diehl, Bernd W.K. A1 - Rehahn, Matthias A1 - Monakhova, Yulia A1 - Schulze, Margit T1 - Benchtop versus high field NMR: Comparable performance found for the molecular weight determination of lignin JF - Journal of Pharmaceutical and Biomedical Analysis N2 - Lignin is a promising renewable biopolymer being investigated worldwide as an environmentally benign substitute of fossil-based aromatic compounds, e.g. for the use as an excipient with antioxidant and antimicrobial properties in drug delivery or even as active compound. For its successful implementation into process streams, a quick, easy, and reliable method is needed for its molecular weight determination. Here we present a method using 1H spectra of benchtop as well as conventional NMR systems in combination with multivariate data analysis, to determine lignin’s molecular weight (Mw and Mn) and polydispersity index (PDI). A set of 36 organosolv lignin samples (from Miscanthus x giganteus, Paulownia tomentosa and Silphium perfoliatum) was used for the calibration and cross validation, and 17 samples were used as external validation set. Validation errors between 5.6% and 12.9% were achieved for all parameters on all NMR devices (43, 60, 500 and 600 MHz). Surprisingly, no significant difference in the performance of the benchtop and high-field devices was found. This facilitates the application of this method for determining lignin’s molecular weight in an industrial environment because of the low maintenance expenditure, small footprint, ruggedness, and low cost of permanent magnet benchtop NMR systems. KW - NMR KW - PLS-regression KW - Molecular weight determination KW - Chemometrics KW - Biomass Y1 - 2022 SN - 0731-7085 U6 - http://dx.doi.org/10.1016/j.jpba.2022.114649 VL - 212 IS - Article number: 114649 PB - Elsevier CY - New York, NY ER - 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 - http://dx.doi.org/10.1016/j.comptc.2022.113891 VL - 1217 IS - Article number: 113891 PB - Elsevier CY - New York, NY ER - TY - JOUR A1 - Hahn, Geogr W. A1 - Hebel, Christoph A1 - Manz, W. T1 - Die neuen Empfehlungen für Verkehrsnachfragemodellierung im Personenverkehr JF - Straßenverkehrstechnik N2 - Die neu erschienenen „Empfehlungen zum Einsatz von Verkehrsnachfragemodellen für den Personenverkehr“ liefern erstmals als Empfehlungspapier der Forschungsgesellschaft für Straßen- und Verkehrswesen einen umfassenden Überblick zu den verschiedenen Aspekten der Modellierung und geben dem Fachplaner konkrete Hilfestellung für die Konzeption von Nachfragemodellen. Das Empfehlungspapier zielt unter anderem darauf ab, die Erwartungen und das Anspruchsniveau in Hinblick auf Sachgerechtigkeit der Modelle, die erzielbare Modellqualität und den Detaillierungsgrad der Modellaussagen zu harmonisieren. Y1 - 2022 U6 - http://dx.doi.org/10.53184/SVT10-2022-1 SN - 0039-2219 VL - 66 IS - 10 SP - 721 EP - 726 PB - Kirschbaum Verlag GmbH CY - Bonn ER - TY - JOUR A1 - Emig, J. A1 - Hebel, Christoph A1 - Schwark, A. T1 - Einsatzbereiche für Verkehrsnachfragemodelle JF - Straßenverkehrstechnik N2 - In der Praxis bestehen vielfältige Einsatzbereiche für Verkehrsnachfragemodelle. Mit ihnen können Kenngrößen des Verkehrsangebots und der Verkehrsnachfrage für den heutigen Zustand wie auch für zukünftige Zustände bereitgestellt werden, um so die Grundlagen für verkehrsplanerische Entscheidungen zu liefern. Die neuen „Empfehlungen zum Einsatz von Verkehrsnachfragemodellen für den Personenverkehr“ (EVNM-PV) (FGSV 2022) veranschaulichen anhand von typischen Planungsaufgaben, welche differenzierten Anforderungen daraus für die Modellkonzeption und -erstellung resultieren. Vor dem Hintergrund der konkreten Aufgabenstellung sowie deren spezifischer planerischer Anforderungen bildet die abzuleitende Modellspezifikation die verabredete Grundlage zwischen Auftraggeber und Modellersteller für die konkrete inhaltliche, fachliche Ausgestaltung des Verkehrsmodells. Y1 - 2022 U6 - http://dx.doi.org/10.53184/SVT10-2022-2 SN - 0039-2219 VL - 66 IS - 10 SP - 727 EP - 736 PB - Kirschbaum Verlag GmbH CY - Bonn ER - TY - JOUR A1 - Kindmann, Rolf A1 - Kraus, Matthias A1 - Laumann, Jörg A1 - Vette, Jan T1 - Verallgemeinerte Berechnungsmethode für in Beton eingespannte Stahlprofile – Einspanntiefen, Tragfähigkeitsnachweise und Bemessungshilfen JF - Stahlbau N2 - Stützen und Träger aus Stahlprofilen können in Fundamente oder Wände aus Stahlbeton einbetoniert werden. Diese Anschlüsse wirken in der Regel wie Einspannungen, die eine ausreichende Einspanntiefe erfordern. Im Folgenden wird eine verallgemeinerte Berechnungsmethode für in Stahlbetonkonstruktionen eingespannte Stahlprofile aus gewalzten I-Profilen, geschweißten I-Profilen, runden Hohlprofilen, eckigen Hohlprofilen und einzelligen Kastenquerschnitten vorgestellt. Für Beanspruchungen infolge einachsiger Biegung um die starke und schwache Profilachse werden der profilabhängige Ansatz der Betondruckspannungen im Einspannbereich und die Ermittlung der Einspanntiefe behandelt. Unter Berücksichtigung der Normalkraft werden an den maßgebenden Stellen Tragfähigkeitsnachweise für die Stahlprofile geführt. Als Ergänzung zu den Berechnungsformeln werden Bemessungshilfen zur Verfügung gestellt, die die Wahl der mitwirkenden Breiten und der Einspanntiefen erleichtert. KW - Stahlprofile KW - Anschlüsse an Stahlbeton KW - Einspanntiefen KW - Eingespannte Stützen und Träger KW - steel profiles Y1 - 2022 U6 - http://dx.doi.org/10.1002/stab.202200024 SN - 1437-1049 VL - 93 IS - Early View SP - 1 EP - 25 PB - Ernst & Sohn GmbH CY - Berlin ER - TY - JOUR A1 - Molinnus, Denise A1 - Iken, Heiko A1 - Johnen, Anna Lynn A1 - Richstein, Benjamin A1 - Hellmich, Lena A1 - Poghossian, Arshak A1 - Knoch, Joachim A1 - Schöning, Michael Josef T1 - Miniaturized pH-Sensitive Field-Effect Capacitors with Ultrathin Ta₂O₅ Films Prepared by Atomic Layer Deposition JF - physica status solidi (a) applications and materials science N2 - Miniaturized electrolyte–insulator–semiconductor capacitors (EISCAPs) with ultrathin gate insulators have been studied in terms of their pH-sensitive sensor characteristics: three different EISCAP systems consisting of Al–p-Si–Ta2O5(5 nm), Al–p-Si–Si3N4(1 or 2 nm)–Ta2O5 (5 nm), and Al–p-Si–SiO2(3.6 nm)–Ta2O5(5 nm) layer structures are characterized in buffer solution with different pH values by means of capacitance–voltage and constant capacitance method. The SiO2 and Si3N4 gate insulators are deposited by rapid thermal oxidation and rapid thermal nitridation, respectively, whereas the Ta2O5 film is prepared by atomic layer deposition. All EISCAP systems have a clear pH response, favoring the stacked gate insulators SiO2–Ta2O5 when considering the overall sensor characteristics, while the Si3N4(1 nm)–Ta2O5 stack delivers the largest accumulation capacitance (due to the lower equivalent oxide thickness) and a higher steepness in the slope of the capacitance–voltage curve among the studied stacked gate insulator systems. KW - atomic layer deposition KW - capacitive field-effect sensors KW - pH sensors KW - ultrathin gate insulators Y1 - 2022 U6 - http://dx.doi.org/10.1002/pssa.202100660 SN - 1862-6319 VL - 219 IS - 8 PB - Wiley-VCH CY - Weinheim ER - TY - JOUR A1 - Bhattarai, Aroj A1 - Horbach, Andreas A1 - Staat, Manfred A1 - Kowalczyk, Wojciech A1 - Tran, Thanh Ngoc T1 - Virgin passive colon biomechanics and a literature review of active contraction constitutive models JF - Biomechanics N2 - The objective of this paper is to present our findings on the biomechanical aspects of the virgin passive anisotropic hyperelasticity of the porcine colon based on equibiaxial tensile experiments. Firstly, the characterization of the intestine tissues is discussed for a nearly incompressible hyperelastic fiber-reinforced Holzapfel–Gasser–Ogden constitutive model in virgin passive loading conditions. The stability of the evaluated material parameters is checked for the polyconvexity of the adopted strain energy function using positive eigenvalue constraints of the Hessian matrix with MATLAB. The constitutive material description of the intestine with two collagen fibers in the submucosal and muscular layer each has been implemented in the FORTRAN platform of the commercial finite element software LS-DYNA, and two equibiaxial tensile simulations are presented to validate the results with the optical strain images obtained from the experiments. Furthermore, this paper also reviews the existing models of the active smooth muscle cells, but these models have not been computationally studied here. The review part shows that the constitutive models originally developed for the active contraction of skeletal muscle based on Hill’s three-element model, Murphy’s four-state cross-bridge chemical kinetic model and Huxley’s sliding-filament hypothesis, which are mainly used for arteries, are appropriate for numerical contraction numerical analysis of the large intestine. KW - virgin passive KW - strain energy function KW - smooth muscle contraction KW - viscoelasticity KW - damage Y1 - 2022 U6 - http://dx.doi.org/10.3390/biomechanics2020013 SN - 2673-7078 VL - 2 IS - 2 SP - 138 EP - 157 PB - MDPI CY - Basel ER - TY - JOUR A1 - Valero, Daniel A1 - Bung, Daniel B. A1 - Erpicum, Sebastien A1 - Peltier, Yann A1 - Dewals, Benjamin T1 - Unsteady shallow meandering flows in rectangular reservoirs: a modal analysis of URANS modelling JF - Journal of Hydro-environment Research N2 - Shallow flows are common in natural and human-made environments. Even for simple rectangular shallow reservoirs, recent laboratory experiments show that the developing flow fields are particularly complex, involving large-scale turbulent structures. For specific combinations of reservoir size and hydraulic conditions, a meandering jet can be observed. While some aspects of this pseudo-2D flow pattern can be reproduced using a 2D numerical model, new 3D simulations, based on the unsteady Reynolds-Averaged Navier-Stokes equations, show consistent advantages as presented herein. A Proper Orthogonal Decomposition was used to characterize the four most energetic modes of the meandering jet at the free surface level, allowing comparison against experimental data and 2D (depth-averaged) numerical results. Three different isotropic eddy viscosity models (RNG k-ε, k-ε, k-ω) were tested. The 3D models accurately predicted the frequency of the modes, whereas the amplitudes of the modes and associated energy were damped for the friction-dominant cases and augmented for non-frictional ones. The performance of the three turbulence models remained essentially similar, with slightly better predictions by RNG k-ε model in the case with the highest Reynolds number. Finally, the Q-criterion was used to identify vortices and study their dynamics, assisting on the identification of the differences between: i) the three-dimensional phenomenon (here reproduced), ii) its two-dimensional footprint in the free surface (experimental observations) and iii) the depth-averaged case (represented by 2D models). KW - coherent structures KW - hydraulic modelling KW - model performance KW - Proper Orthogonal Decomposition KW - Q-criterion Y1 - 2022 U6 - http://dx.doi.org/10.1016/j.jher.2022.03.002 SN - 1570-6443 IS - In Press PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Pfaff, Raphael A1 - Enning, Manfred A1 - Sutter, Stefan T1 - A risk‑based approach to automatic brake tests for rail freight service: incident analysis and realisation concept JF - SN Applied Sciences N2 - This study reviews the practice of brake tests in freight railways, which is time consuming and not suitable to detect certain failure types. Public incident reports are analysed to derive a reasonable brake test hardware and communication architecture, which aims to provide automatic brake tests at lower cost than current solutions. The proposed solutions relies exclusively on brake pipe and brake cylinder pressure sensors, a brake release position switch as well as radio communication via standard protocols. The approach is embedded in the Wagon 4.0 concept, which is a holistic approach to a smart freight wagon. The reduction of manual processes yields a strong incentive due to high savings in manual labour and increased productivity. KW - Freight rail KW - Brake test KW - Incident analysis KW - Train composition KW - Brake set-up Y1 - 2022 U6 - http://dx.doi.org/10.1007/s42452-022-05007-x SN - 2523-3971 N1 - Corresponding author: Raphael Pfaff VL - 4 IS - 4 SP - 1 EP - 14 PB - Springer CY - Cham ER - TY - JOUR A1 - Kaulen, Lars A1 - Schwabedal, Justus T. C. A1 - Schneider, Jules A1 - Ritter, Philipp A1 - Bialonski, Stephan T1 - Advanced sleep spindle identification with neural networks JF - Scientific Reports N2 - Sleep spindles are neurophysiological phenomena that appear to be linked to memory formation and other functions of the central nervous system, and that can be observed in electroencephalographic recordings (EEG) during sleep. Manually identified spindle annotations in EEG recordings suffer from substantial intra- and inter-rater variability, even if raters have been highly trained, which reduces the reliability of spindle measures as a research and diagnostic tool. The Massive Online Data Annotation (MODA) project has recently addressed this problem by forming a consensus from multiple such rating experts, thus providing a corpus of spindle annotations of enhanced quality. Based on this dataset, we present a U-Net-type deep neural network model to automatically detect sleep spindles. Our model’s performance exceeds that of the state-of-the-art detector and of most experts in the MODA dataset. We observed improved detection accuracy in subjects of all ages, including older individuals whose spindles are particularly challenging to detect reliably. Our results underline the potential of automated methods to do repetitive cumbersome tasks with super-human performance. Y1 - 2022 U6 - http://dx.doi.org/10.1038/s41598-022-11210-y SN - 2045-2322 N1 - Corresponding author: Stephan Bialonski VL - 12 IS - Article number: 7686 SP - 1 EP - 10 PB - Springer Nature CY - London ER -