@article{MonakhovaDiehl2022, author = {Monakhova, Yulia and Diehl, Bernd W.K.}, title = {Multinuclear NMR screening of pharmaceuticals using standardization by 2H integral of a deuterated solvent}, series = {Journal of Pharmaceutical and Biomedical Analysis}, volume = {209}, journal = {Journal of Pharmaceutical and Biomedical Analysis}, number = {Article number: 114530}, publisher = {Elsevier}, isbn = {0731-7085}, doi = {10.1016/j.jpba.2021.114530}, year = {2022}, abstract = {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.}, language = {en} } @article{BurgerLindnerRumpfetal.2022, author = {Burger, Ren{\´e} and Lindner, Simon and Rumpf, Jessica and Do, Xuan Tung and Diehl, Bernd W.K. and Rehahn, Matthias and Monakhova, Yulia and Schulze, Margit}, title = {Benchtop versus high field NMR: Comparable performance found for the molecular weight determination of lignin}, series = {Journal of Pharmaceutical and Biomedical Analysis}, volume = {212}, journal = {Journal of Pharmaceutical and Biomedical Analysis}, number = {Article number: 114649}, publisher = {Elsevier}, address = {New York, NY}, isbn = {0731-7085}, doi = {10.1016/j.jpba.2022.114649}, year = {2022}, abstract = {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.}, language = {en} } @article{MonakhovaSobolevaFedotovaetal.2022, author = {Monakhova, Yulia and Soboleva, Polina M. and Fedotova, Elena S. and Musina, Kristina T. and Burmistrova, Natalia A.}, title = {Quantum chemical calculations of IR spectra of heparin disaccharide subunits}, series = {Computational and Theoretical Chemistry}, volume = {1217}, journal = {Computational and Theoretical Chemistry}, number = {Article number: 113891}, publisher = {Elsevier}, address = {New York, NY}, isbn = {2210-271X}, doi = {10.1016/j.comptc.2022.113891}, year = {2022}, abstract = {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.}, language = {en} } @article{HahnHebelManz2022, author = {Hahn, Geogr W. and Hebel, Christoph and Manz, W.}, title = {Die neuen Empfehlungen f{\"u}r Verkehrsnachfragemodellierung im Personenverkehr}, series = {Straßenverkehrstechnik}, volume = {66}, journal = {Straßenverkehrstechnik}, number = {10}, publisher = {Kirschbaum Verlag GmbH}, address = {Bonn}, issn = {0039-2219}, doi = {10.53184/SVT10-2022-1}, pages = {721 -- 726}, year = {2022}, abstract = {Die neu erschienenen „Empfehlungen zum Einsatz von Verkehrsnachfragemodellen f{\"u}r den Personenverkehr" liefern erstmals als Empfehlungspapier der Forschungsgesellschaft f{\"u}r Straßen- und Verkehrswesen einen umfassenden {\"U}berblick zu den verschiedenen Aspekten der Modellierung und geben dem Fachplaner konkrete Hilfestellung f{\"u}r die Konzeption von Nachfragemodellen. Das Empfehlungspapier zielt unter anderem darauf ab, die Erwartungen und das Anspruchsniveau in Hinblick auf Sachgerechtigkeit der Modelle, die erzielbare Modellqualit{\"a}t und den Detaillierungsgrad der Modellaussagen zu harmonisieren.}, language = {de} } @article{EmigHebelSchwark2022, author = {Emig, J. and Hebel, Christoph and Schwark, A.}, title = {Einsatzbereiche f{\"u}r Verkehrsnachfragemodelle}, series = {Straßenverkehrstechnik}, volume = {66}, journal = {Straßenverkehrstechnik}, number = {10}, publisher = {Kirschbaum Verlag GmbH}, address = {Bonn}, issn = {0039-2219}, doi = {10.53184/SVT10-2022-2}, pages = {727 -- 736}, year = {2022}, abstract = {In der Praxis bestehen vielf{\"a}ltige Einsatzbereiche f{\"u}r Verkehrsnachfragemodelle. Mit ihnen k{\"o}nnen Kenngr{\"o}ßen des Verkehrsangebots und der Verkehrsnachfrage f{\"u}r den heutigen Zustand wie auch f{\"u}r zuk{\"u}nftige Zust{\"a}nde bereitgestellt werden, um so die Grundlagen f{\"u}r verkehrsplanerische Entscheidungen zu liefern. Die neuen „Empfehlungen zum Einsatz von Verkehrsnachfragemodellen f{\"u}r den Personenverkehr" (EVNM-PV) (FGSV 2022) veranschaulichen anhand von typischen Planungsaufgaben, welche differenzierten Anforderungen daraus f{\"u}r 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 f{\"u}r die konkrete inhaltliche, fachliche Ausgestaltung des Verkehrsmodells.}, language = {de} } @article{KindmannKrausLaumannetal.2022, author = {Kindmann, Rolf and Kraus, Matthias and Laumann, J{\"o}rg and Vette, Jan}, title = {Verallgemeinerte Berechnungsmethode f{\"u}r in Beton eingespannte Stahlprofile - Einspanntiefen, Tragf{\"a}higkeitsnachweise und Bemessungshilfen}, series = {Stahlbau}, volume = {93}, journal = {Stahlbau}, number = {Early View}, publisher = {Ernst \& Sohn GmbH}, address = {Berlin}, issn = {1437-1049}, doi = {10.1002/stab.202200024}, pages = {1 -- 25}, year = {2022}, abstract = {St{\"u}tzen und Tr{\"a}ger aus Stahlprofilen k{\"o}nnen in Fundamente oder W{\"a}nde aus Stahlbeton einbetoniert werden. Diese Anschl{\"u}sse wirken in der Regel wie Einspannungen, die eine ausreichende Einspanntiefe erfordern. Im Folgenden wird eine verallgemeinerte Berechnungsmethode f{\"u}r in Stahlbetonkonstruktionen eingespannte Stahlprofile aus gewalzten I-Profilen, geschweißten I-Profilen, runden Hohlprofilen, eckigen Hohlprofilen und einzelligen Kastenquerschnitten vorgestellt. F{\"u}r Beanspruchungen infolge einachsiger Biegung um die starke und schwache Profilachse werden der profilabh{\"a}ngige Ansatz der Betondruckspannungen im Einspannbereich und die Ermittlung der Einspanntiefe behandelt. Unter Ber{\"u}cksichtigung der Normalkraft werden an den maßgebenden Stellen Tragf{\"a}higkeitsnachweise f{\"u}r die Stahlprofile gef{\"u}hrt. Als Erg{\"a}nzung zu den Berechnungsformeln werden Bemessungshilfen zur Verf{\"u}gung gestellt, die die Wahl der mitwirkenden Breiten und der Einspanntiefen erleichtert.}, language = {de} } @article{MolinnusIkenJohnenetal.2022, author = {Molinnus, Denise and Iken, Heiko and Johnen, Anna Lynn and Richstein, Benjamin and Hellmich, Lena and Poghossian, Arshak and Knoch, Joachim and Sch{\"o}ning, Michael Josef}, title = {Miniaturized pH-Sensitive Field-Effect Capacitors with Ultrathin Ta₂O₅ Films Prepared by Atomic Layer Deposition}, series = {physica status solidi (a) applications and materials science}, volume = {219}, journal = {physica status solidi (a) applications and materials science}, number = {8}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {1862-6319}, doi = {10.1002/pssa.202100660}, pages = {7 Seiten}, year = {2022}, abstract = {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.}, language = {en} } @article{BhattaraiHorbachStaatetal.2022, author = {Bhattarai, Aroj and Horbach, Andreas and Staat, Manfred and Kowalczyk, Wojciech and Tran, Thanh Ngoc}, title = {Virgin passive colon biomechanics and a literature review of active contraction constitutive models}, series = {Biomechanics}, volume = {2}, journal = {Biomechanics}, number = {2}, publisher = {MDPI}, address = {Basel}, issn = {2673-7078}, doi = {10.3390/biomechanics2020013}, pages = {138 -- 157}, year = {2022}, abstract = {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.}, language = {en} } @article{ValeroBungErpicumetal.2022, author = {Valero, Daniel and Bung, Daniel B. and Erpicum, Sebastien and Peltier, Yann and Dewals, Benjamin}, title = {Unsteady shallow meandering flows in rectangular reservoirs: a modal analysis of URANS modelling}, series = {Journal of Hydro-environment Research}, journal = {Journal of Hydro-environment Research}, number = {In Press}, publisher = {Elsevier}, address = {Amsterdam}, issn = {1570-6443}, doi = {10.1016/j.jher.2022.03.002}, year = {2022}, abstract = {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).}, language = {en} } @article{PfaffEnningSutter2022, author = {Pfaff, Raphael and Enning, Manfred and Sutter, Stefan}, title = {A risk‑based approach to automatic brake tests for rail freight service: incident analysis and realisation concept}, series = {SN Applied Sciences}, volume = {4}, journal = {SN Applied Sciences}, number = {4}, publisher = {Springer}, address = {Cham}, issn = {2523-3971}, doi = {10.1007/s42452-022-05007-x}, pages = {1 -- 14}, year = {2022}, abstract = {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.}, language = {en} }