Combination of nuclear magnetic resonance spectroscopy and nonlinear methods to analyze the copolymerization of phosphonic acid derivatives

We demonstrate in this study that the combination of modern inline monitoring methods [here: inline nuclear magnetic resonance (NMR)] with simulations gains more exact and profound kinetic results than previously used methods like linearization without that combination. The ¹H-NMR spectroscopic data (more than 100 data points) are used to construct the copolymerization diagram. The reactivity ratios are obtained applying the van Herks nonlinear least square method. The examination of the radical copolymerization of 2-hydroxyethyl methacrylate (HEMA) with (2-{[2-(ethoxycarbonyl)prop-2-en-1-yl]oxy}ethyl) phosphonic acid (ECPPA) as important adhesive monomer used in dentistry yields reactivity ratios of r_HEMA = 1.83; r_ECPPA = 0.42. The copolymerization diagram reflects nonideal, non-azeotropic copolymerization. The sequence distribution of the obtained by Monte Carlo simulation indicates the generation of statistical copolymers. As an important finding, it is demonstrated that the repeating units responsible for etching and adhesion are arranged over the whole polymer chain, which is necessary to achieve proper functionality. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136, 48256.     

An application of chemometric techniques to analyze the effects of the wave function modifications on the intermolecular stretching frequencies of the hydrogen-bonded complexes

Factorial design and principal component models are used to determine how ab initio H-bond stretching frequencies depend on characteristics of the molecular orbital wave functions of acetylene–HX, ethylene–HX and cyclopropane–HX π-type hydrogen complexes with X=F, Cl, CN, NC and CCH. The results obtained for the three sets of complexes show that factorial design and principal component analyses complement each other. Factorial design calculations clearly show that these frequencies are affected mostly by inclusion of electron correlation on the calculation level. On average, their values are increased by about 25 cm⁻¹ due to a change from the Hartree–Fock (HF) to Möller–Plesset 2 (MP2) level. Valence, diffuse and polarization main effects as well as valence–diffuse, diffuse–correlation and polarization–correlation interaction effects are also important to better describe a factorial model to the H-bond stretching frequencies of these hydrogen complexes. This simplified model has been successful in reproducing the complete ab initio results, which correspond to two hundred and forty calculations. Principal component analyses applied only to hydrogen-bonded complexes whose experimental frequencies are known, has revealed that the six-dimensional original space can be accurately represented by a bidimensional space defined by two principal components. Its graphical representation reveals that the experimental intermolecular stretching frequencies are in closest agreement with the MP2/6–31+G and MP2/6–311+G ab initio results.     

Effect of hot strip processing during direct charging of thin slabs on the properties of cold strip of LC-steel

Direct charging of thin slabs of low carbon steel (0.05%C) was investigated by using laboratory tests on a thin-slab-casting Simulator linked with the hot deformation Simulator (Wumsi). Starting with a different initial thickness of simulated thin slabs (45 down to 25 mm) the total strain ?∑ was varied. Hot deformation schedules (with and without roughing) with different finishing temperatures T_F lead to some differences in the hot strip microstructure. Nevertheless, after cold rolling and batch annealing, a rather uniform pancake-structure and a pronounced {111}-texture were achieved in the cold strip without any significant relation to the processing routs. The measurement of final mechanical properties proved that a good deep drawability of cold strip can be achieved with direct charging of thin slabs, well comparable to that after a conventional cold charging of thick slabs.     

Computing surfaces invariant under subdivision

In this paper, we propose a general subdivision algorithm for generating surfaces. The algorithm has as motivation our earlier work on the design of free form curves where similar ideas were investigated. Here we describe some properties of uniform refinement algorithms for surface generation. A detail analysis of their properties will be given later by one of us.     

The formalization and analysis of a communications protocol

The MSMIE protocol [SBC89] allows processors in a distributed system to communicate via shared memory. It was designed to meet the reliability and efficiency needs of applications such as nuclear safety systems. We present a formal model of the MSMIE protocol expressed in the notation CCS. Desirable properties of the protocol are expressed in the modal mu-calculus, an expressive modal logic. We show that the protocol lacks an important liveness property. In actual operation, additional operating constraints are checked to avoid potential problems. We present a modified protocol and show that it possesses the liveness property even without checking operating constraints. We also show how parts of the analysis were automated with the Concurrency Workbench.     

Apparatus for steady-state kinetic measurements of the catalytic reduction of nitric oxide by ammonia on iron oxide

The reduction of nitric oxide with ammonia on an unsupported iron oxide catalyst has been studied in a continuous-flow recycle reactor using simulated flue gas. The responses of the employed reactor system to step and pulse inputs of tracer indicate that the system could be regarded as a continuous stirred tank reactor (CSTR). Preliminary tests were carried out to determine the effect of temperature and particle size on the measured reaction rates. Additional experiments were performed in order to study the influence of oxygen and water concentration on these rates. A gas chromatographic system has been developed to analyze the gas components NO, N₂O, NO₂, NH₃, H₂O, O₂, CO₂ and N₂. In addition, the concentrations of NO and NO₂ were measured with a nondisperse infrared (NDUV/NDIR) analyzer.     

Solubilization of fish muscle proteins with buffers containing sodium dodecyl sulfate

Summary The extraction of fish muscle protein using SDS containing solubilization buffers was studied varying the time and the temperature of solubilization, as well as pH and SDS concentration of the buffer. At pH < 6 the myofbrillar proteins were incompletely solubilized; temperatures of 80-100 °C resulted in protein degradation observable in the SDS-PAGE.Samples of fish muscle containing high amounts of formaldehyde (50 mmoles FA/kg wet weight) could only be solubilised at 100 °C; on the other hand it was possible to solubilize cooked and/or canned products under mild conditions (2% SDS, 1% 2-ME, pH 8.9, shaking for 2 h at 60 °C).

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Solubilisierung von Fischmuskelproteinen durch Natriumdodecylsulfathaltige Puffer

Zusammenfassung Der Einfluß von Solubilisierungszeit und -temperatur, des pH-Wertes und der SDS-Konzentration des Solubilisierungspuffers auf die Extraktion von Fischmuskelproteinen wurde überprüft. Bei pH-Werten < 6 wurden die myofbrillären Proteine nur unvollständig gelöst; Solubilisierungstemperaturen von 80 bis 100 °C führten zu einem in der SDS-PAGE sichtbaren Proteinabbau. Fischmuskelproben mit hohem Formaldehydgehalt (50 mmole FA/kg Feuchtgewicht) ließen sich nur bei 100 °C vollständig solubilisieren; demgegenüber gelang die weitgehende Solubilisierung gegarter und/oder sterilisierter Produkte unter milden Bedingungen (2% SDS, 1% 2-ME, pH 8,9; 2stündiges Schütteln bei 60 °C).

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Abbreviations FA formaldehyde - IEF isoelectric focusing - 2-ME 2-mercaptoethanol - PA polyacrylamide - PAGE polyacrylamide gel electrophoresis - pI isoelectric point - SDS sodium dodecyl sulfate - TMAO trimethylamine oxide - Tris Tris (hydroxymethyl)methylamine     

Different types of signal coupling in the visual cortex related to neural mechanisms of associative Processing and perception

The hypothesis of object representation by synchronization in the visual cortex has been supported by our recent experiments in monkeys. They demonstrated local synchrony among /spl gamma/ activities (30-90 Hz) and their perceptual modulation, according to the rules of figure-ground segregation. However, /spl gamma/-synchrony in primary visual cortex is restricted to few mm, challenging the synchronization hypothesis for larger cortical object representations. The restriction is due to randomly changing phase relations among locally synchronized patches which, however, form continuous waves of /spl gamma/-activity, traveling across object representations. The phase continuity of these waves may support coding of object continuity. Interactions across still larger distances, measured among cortical areas in human data, involve amplitude envelopes of /spl gamma/ signals. Based on models with spiking neurons we discuss potentially underlying mechanisms. Most important for /spl gamma/ synchronization are local facilitatory connections with distance-dependent delays. They also explain the occurrence of /spl gamma/ waves and the restriction of /spl gamma/-synchrony. Fast local feedback inhibition generates /spl gamma/ oscillations and supports local synchrony, while slow shunting inhibitory feedback supports figure-ground segregation. Finally, dispersion in inter-areal far projections destroys coherence of /spl gamma/ signals, but preserves their amplitude modulations. In conclusion, we propose that the hypothesis of associative processing by /spl gamma/ synchronization be extended to more general forms of signal coupling.