Substitution of nickel in Mg2Ni and its hydride with elements from groups XIII and XIV: An ab initio study

We have performed ab initio calculations with equilibrium supercells of the Mg₂Ni compound and its hydride Mg₂NiH₄ doped with elements X = Al, Ga, In, Si, Ge and Sn. Two concentrations of X in both structures have been set: (1) every 16th, and (2) every fourth Ni atom has been substituted by X. Total energy calculations yielded the Mg₂NiH₄ hydrogen absorption enthalpy ΔH_abs according to the chemical reaction Mg₂Ni + 2H₂ → Mg₂NiH₄. Reduction of the hydrogen absorption enthalpy was reported for both concentrations of X. When doping the Mg₂NiH₄ hydride with X = In in a low concentration (1), the value of hydrogen desorption enthalpy decreases from 68.22 to 55.96 kJ(mol H₂)^?1. Doping with X = In in a high concentration (2) further decreases the hydrogen desorption enthalpy to 5.50 kJ(mol H₂)^?1. Further, the electronic structure of Mg₂(Ni–In)H₄ hydride with a low In concentration indicates weaker Ni–H bonds in comparison with the pristine Mg₂NiH₄. Attraction between H and In atoms induced enhanced bonding between Mg and H atoms compared to the pristine Mg₂NiH₄.     

The optimal stochastic control of an epitaxial process unit

The problem of computerized batch control of the silicon epitaxial layer deposition technological process has been solved using optimal stochastic control methods. A control algorithm is presented the main emphasis being given to the forecasting and compensating of disturbing processes which act on a process unit under real operation conditions. The method of multidimensional time series, stochastic model form identification for the process noise is developed based on multidimensional time series, correlation analysis results. The “maximum likelihood” identification method is applied in order to obtain efficient estimates of the model parameters. The identification of the model form and model parameters is carried out on the basis of a rather extensive set of data obtained from operation records of a high capacity epitaxial unit. The adequacy of the identified models is checked by means of a correlation analysis of the model residuals. It is demonstrated that results comparable to those with an intuitive process control by an experienced operator, can be achieved when using the algorithm presented in the present work for process computer control. This algorithm thus represents a reliable and rational basis for process control computer software development.     

Optical quantities of multi-layer systems with randomly rough boundaries calculated using the exact approach of the Rayleigh–Rice theory

In this paper, the exact approach of the Rayleigh–Rice theory enabling us to calculate optical quantities of multi-layer systems with boundaries exhibiting slight random roughness is presented. This approach is exact in the sense that it takes into account the propagation of perturbed electromagnetic fields (waves) among randomly rough boundaries including all cross-correlation and auto-correlation effects. The restriction to the second order of perturbation, which is the lowest order that gives nonzero corrections to coherent waves (obeying the Snell’s law), represents the only approximation used in our calculations. It is assumed that the layers and the substrates are formed by optically homogeneous and isotropic materials. The formulae obtained in the theoretical part are used to investigate the influence of layer thicknesses and roughness parameters on reflectances and associated ellipsometric parameters of the selected numerical examples of a three-layer system. The presented approach represents the generalization of the exact approach for single-layer systems and the improvement of the approximate approach for multi-layer systems published earlier. The exact approach of the RRT has a substantial importance for the optical characterization of multi-layer systems occurring in applied research and optics industry applications.     

Changes in the composition of hop secondary metabolites induced by high hydrostatic pressure

Hops contain large amounts of secondary metabolites, many of which have notable bioactive and sensory characteristics. Many of these properties are affected by the processing of raw hops into products. We studied the influence of high‐pressure processing (HPP) on the content and composition of secondary metabolites in hop homogenates prepared from fresh green cones of several Czech hop varieties. Homogenates contained more hop oils (27% on average) compared to dried hops. The composition of essential oils in homogenates after HPP showed a decrease in fatty acid methyl and thioesters fractions (80 and 100% respectively). Conversely, the number of other bioactive compounds from the group of resins and prenylflavonoids that remained in HPP homogenates was retained to a greater extent than in the dried hops. Low temperatures and an oxygen‐free atmosphere were effective conditions for the preservation of raw hops and hop products. Copyright © 2018 The Institute of Brewing & Distilling     

Carbosilane Metallodendrimers with Cyclopentadienyldichlorotitanium(IV) End Groups

Dendritic polyols of the second and third generation 2G-OH₈ (1), 2G-OH₁₆ (2), and 3G-OH₁₆ (3) were prepared by hydroboration/oxidation of allyl-terminated carbosilane dendrimers and used as supports for the immobilization of cyclopentadienyltrichlorotitanium(IV) complexes via alcoholysis. The reaction of 1–3 with CpTiCl₃ gave metallodendrimers 2G-(OTiCpCl₂)₈ (4a), 2G-(OTiCpCl₂)₁₆ (5a), and 3G-(OTiCpCl₂)₁₆ (6a), respectively, whereas the reaction of 1 and 3 with CpSi^FTiCl₃ (CpSi^F = C₅H₄SiMe₂CH₂CH₂C₈F₁₇) yielded peripherally fluorinated metallodendrimers 2G-(OTiCpSi^FCl₂)₈ (4b) and 3G-(OTiCpSi^FCl₂)₁₆ (6b). All metallodendrimers were characterized by multinuclear NMR spectroscopy. The suggested structures were supported by comparison with model 1-propoxycomplexes 10a,b. To identify side products of the alcoholysis reaction, hydrolytic behavior of the starting trichloro complexes was studied both in solid state and in solution. The main products of hydrolysis in solution were identified as μ-oxocomplexes 8a,b whereas hydrolysis in solid state yielded mainly hydroxycomplexes 7a,b.     

Heat distribution in thermally modified timber

The heat distribution during thermal modification of beech (Fagus sylvatica L.) and spruce (Picea abies L. Karst) wood with dimensions of 80 × 80 × 200 mm³ has been investigated. Heat distribution was continuously measured by thermocouples in longitudinal and transverse directions. Significant temperature gradients occur in the initial phase of the process as well as during the modification phase (set temperature 200 °C for 3 h), where ongoing chemical reactions in wood were taking place. Thus, the temperature in the investigated positions increased to 240 °C (beech) and 215 °C (spruce). The mentioned properties should be taken into account when optimizing the heat treatment process (quality control, energy savings, etc.).     

Influence of uncertainty in diffusion coefficients on moisture field during wood drying

The paper presents an experimental measurement of diffusion coefficients of wood and theoretical analysis (stochastic analysis) based on influence of uncertainty in these coefficients on moisture field during wood drying simulations. Experimental measurement was used to verify of analytic equations for calculation of diffusion coefficients, which were implemented in the numerical simulations. Histograms show on normal distribution, but stochastic analysis was used for uniform distribution as well. Mean value of diffusion coefficient in tangential direction was calculated as 1.016·10^?10 m² s^?1 and standard deviation as 0.153·10^?10 m² s^?1. Stochastic analysis is based on the Monte Carlo method. The analysis proves that final moisture field has a same probability distribution as the diffusion coefficient (normal or uniform distribution) and also depicts a character of course and distribution of uncertainty in lumber during drying.     

Effect of annealing temperature on phase composition and tensile properties in isotactic poly(1‐butene)

The influence of annealing temperature on the kinetics of polymorphic changes and mechanical properties within the time in isotactic poly(1‐butene) (PB‐1) has been investigated by wide‐angle X‐ray scattering and tensile testing. Extruded tapes of PB‐1 have been exposed to several annealing temperatures: ?22, +5, +22, +40 and +60°C. The evolution of content of Phase I for various annealing temperatures upon time shows predominantly S‐shaped trend. Annealing temperature considerably affects the overall rate of transformation in PB‐1. On the other hand, the resulting mechanical properties are solely controlled by the polymorphic composition. © 2011 Wiley Periodicals, Inc. J Appl Polym Sci, 2012     

The synthesis of N-derivatives of 3-aminoperylene and their absorption and fluorescence properties

N-Acetyl and N-triazinyl 3-aminoperylenes were prepared. N-(4,6-Dichloro-1,3,5-triazin-2-yl)-3-aminoperylene was synthesized by the condensation of 3-aminoperylene with cyanuric chloride; other N-triazinyl derivatives were prepared by the successive substitution of chlorine atoms with methoxy or aniline groups. The structure and purity of the compounds were confirmed by elemental analysis, NMR spectroscopy and mass spectrometry. The UV/vis absorption, fluorescence and excitation spectra as well as the fluorescence quantum yields for the compounds were measured in dibutyl ether, 1,4-dioxane, ethyl acetate and acetonitrile; fluorescence lifetimes were measured in ethyl acetate and dimethyl sulfoxide. The influences of both the character of the N-substituent and the solvent polarity upon the spectra and quantum yields are discussed.     

The synthesis of bi- and trichromophoric dyes bearing an s-triazinyl ring spacer

An alternative procedure has been described for the syntheses of several bi- and trichromophoric compounds consisting of 1-aminopyrene and 3-aminobenzanthrone chromophoric subsystems connected by an s-triazinyl ring spacer. The synthetic method used, which utilises an autoclave under autogenous pressure, is suitable for the nucleophilic substitution of both chlorine atoms within the triazinyl ring by weakly basic aromatic amines. The structures of the synthesized compounds were confirmed using elemental analysis, ¹H NMR, and mass spectra. UV/vis absorption and fluorescence spectra and fluorescence quantum yields were measured. The dependence of fluorescence intensity and fluorescence quantum yields on solvent polarity was investigated.