A negatively charged silicon vacancy in SiC: Spin polarization effects

The equilibrium geometry and hyperfine interaction constants of the nearest and next-to-nearest neighbor atoms are calculated for a negatively charged silicon vacancy in the high-spin state in cubic SiC. The calculations are performed within the cluster approach in terms of the density-functional theory (DFT). It is shown that the results of calculations with the use of a 70-atom cluster are in good agreement with experimental data. A detailed consideration is given to spin polarization in the electron subsystem and the applicability of a simple LCAO model that is commonly used in the interpretation of the electron paramagnetic resonance data for semiconductors. The spin density distribution for the defect under investigation is analyzed in terms of localized orbitals.     

Computation of the Morse Spectrum

The Morse spectrum is a limit set of Lyapunov exponents of periodic pseudo-trajectories. This notion is especially important in the case where a dynamical system has infinitely many periodic trajectories of large period. A method for estimating the Morse spectrum was suggested by the first author in J. Math. Anal. Appl., 252 (2000). This method is based on ideas of symbolic dynamics which reduces the study of a dynamical system to the study of a certain graph, called a symbolic image. Within the framework of this method, the computation of the Morse spectrum is connected with searching simple closed paths and extracting contours with suitable characteristics. However, under iterations of the symbolic image, the number of such paths sharply increases, which leads to huge expenses of memory and time. We suggest an algorithm for constructing contours with the maximal and minimal mean values. This algorithm is based on a special version of the simplex method. Numerical tests are also described. Bibliography: 13 titles. Illustrations: 3 figures.     

Spatial amplification of a laser wave and the transverse spread of electrons in an undulator with a noncollinear configuration

The spatial amplification of a wave in a magnetostatic undulator with noncollinear electron and laser beams is studied in the framework of the dispersion relation for single-frequency and collective regimes. The dependence of the gain on the electron beam width is estimated with regard to the spatial boundedness of the beams. The laser power threshold at which the selection with respect to the transverse velocity is possible is obtained for a free-electron laser without inversion.     

On complementability of certain generalized hypercenters in Artinian modules

We prove that, in an Artinian module, the upper FC-hypercenter over an infinite FC-hypercentral locally solvable group has a direct complement. Thus, we obtain a generalization of one of Zaitsev’s theorems and one of Duan’s theorems.     

Mineral and chemical compositions and structure-sorption properties of bottom sediments as the basic components of enterosorbents and application materials

The mineral and chemical compositions, as well as some structure-sorption characteristics were determined for clay minerals selected for examination. The integrated coefficients of contamination of bottom sediments with each of the toxicant metals (Fe, Ni, Co, Cu, Zn, Pb, Mn) were calculated. The minerals examined presumably can be used in medicine as efficient application materials, cosmetic agents, and sorbents (enterosorbents).     

Application of Horner–Emmons Olefination to the Crown-Ether Derivatives

An effective synthetic approach to the preparation of a new crown-ether vinylogs involving the Horner–Emmons olefination of carbonyl precursors with the use of C₂- and C₅-phosphonates was proposed. The effects of the conjugation chain length and the nature of the terminal polar functions in the phosphonate reagent on the yield and process stereoselectivity were discussed.     

Phase transfer of metal cations by induced dynamic carrier agents: biphasic extraction based on dynamic covalent chemistry

In contrast to the classical method where a single molecule is designed to extract metal cations under specific conditions, dynamic covalent chemistry provides an approach based on the implementation of an adaptive dynamic covalent library for inducing the generation of the extractant species. This approach has been applied to the liquid–liquid extraction of copper(ii) nitrate based on a dynamic library of acylhydrazones constituents that self-build and distribute through the interface of a biphasic system. The addition of copper(ii) cations to this library triggers a modification of its composition and the up-regulation of the ligand molecules driven by coordination to the metal cations. Among these, one species has proven to be sufficiently lipophilic to play the role of carrier agent and its formation by component exchange enables the partial extraction of the copper(ii). The study of different pathways to generate the dynamic covalent library demonstrates the complete reversibility and the adaptability of the system. The detailed analytical investigation of the system provides a means to assess the mechanism of the dynamic extraction process.

Phase transfer of Cu(ii) cations is achieved by component exchange in a dynamic covalent library of acylhydrazone ligands. B1/B2 component exchange leads to the generation of a lipophilic carrier agent that extracts Cu(ii) into chloroform.     

Crystallization and second harmonic generation in thermally poled niobium borophosphate glasses

Crystallization of glasses with compositions (1−x)(0.95 NaPO₃+0.05 Na₂B₄O₇)+xNb₂O₅, x=0.4, 0.43, 0.45, 0.48 was investigated by differential scanning calorimetry and X-ray powder diffraction. Crystallization of two phases was observed in the glasses with x=0.43-0.48. First phase is a sodium niobate with the structure of tetragonal tungsten bronze () and second phase is Na₄Nb₈P₄O₃₂ (). The crystallization of sodium niobate is correlated with increasing of nonlinear optical efficiency reported for thermally poled glasses with x>0.4. The results of Raman spectroscopy show the formation of three-dimensional (3D) niobium oxide framework in the glasses with increase of niobium concentration. This framework is supposed to have tetragonal tungsten bronze structure and to be responsible for nonlinear optical properties of the glass. Second harmonic generation signals of as prepared and crystallized glass after thermal poling are compared. The nucleation and crystallization do not improve the NLO properties of the glasses under study.     

Identification of extracellular nanoparticle subsets by nuclear magnetic resonance

Exosomes are a subset of secreted lipid envelope-encapsulated extracellular vesicles (EVs) of 50–150 nm diameter that can transfer cargo from donor to acceptor cells. In the current purification protocols of exosomes, many smaller and larger nanoparticles such as lipoproteins, exomers and microvesicles are typically co-isolated as well. Particle size distribution is one important characteristics of EV samples, as it reflects the cellular origin of EVs and the purity of the isolation. However, most of the physicochemical analytical methods today cannot illustrate the smallest exosomes and other small particles like the exomers. Here, we demonstrate that diffusion ordered spectroscopy (DOSY) nuclear magnetic resonance (NMR) method enables the determination of a very broad distribution of extracellular nanoparticles, ranging from 1 to 500 nm. The range covers sizes of all particles included in EV samples after isolation. The method is non-invasive, as it does not require any labelling or other chemical modification. We investigated EVs secreted from milk as well as embryonic kidney and renal carcinoma cells. Western blot analysis and immuno-electron microscopy confirmed expression of exosomal markers such as ALIX, TSG101, CD81, CD9, and CD63 in the EV samples. In addition to the larger particles observed by nanoparticle tracking analysis (NTA) in the range of 70–500 nm, the DOSY distributions include a significant number of smaller particles in the range of 10–70 nm, which are visible also in transmission electron microscopy images but invisible in NTA. Furthermore, we demonstrate that hyperpolarized chemical exchange saturation transfer (Hyper-CEST) with ¹²⁹Xe NMR indicates also the existence of smaller and larger nanoparticles in the EV samples, providing also additional support for DOSY results. The method implies also that the Xe exchange is significantly faster in the EV pool than in the lipoprotein/exomer pool.

Diffusion and xenon NMR based methods to determine a very broad range of sizes and sub-sets of extracellular vesicles.     

Thermodynamic simulation of four-component carnallite type systems

Summary The standard method ofPitzer for predicting the solubility isotherms of systems in which solid phases with a constant composition crystallize is applied to cases when mixed crystals are formed. The four-component carnallite type systems RbCl-CsCl-MgCl₂-H₂O, RbCl-KCl-MgCl₂-H₂O, and RbCl-RbBr-MgCl₂-MgBr₂-H₂O and the corresponding subsystems are thermodynamically simulated at 25°C. It is established that the solubility diagrams consist of crystallization regions of the simple saltsMX,MX, MgX ₂·6H₂O, and MgX₂·6H₂O and of the corresponding carnallite type double salts with the composition 1:1:6. A method of calculation of the integralGibbs energy of mixingG ^mix(s) of crystals formed in water-salt systems has been proposed. The results on the systems RbCl-KCl-H₂O, RbCl-RbBr-H₂O, and MgCl₂-MgBr₂-H₂O are compared with experimental data from the literature and with values calculated using various models.

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Thermodynamische Simulation von Vierkomponentensystemen des Carnallit-Types

Zusammenfassung DiePitzer-Methode zur Voraussage der Löslichkeitsisothermen in Mehrstoffsystemen, in welchen feste Phasen mit konstanter Zusammensetzung auskristallisieren, wurde auch für Fälle angewendet, bei denen sich Mischkristalle bilden. Die Vierstoffsysteme RbCl-CsCl-MgCl₂-H₂O, RbCl-KCl-MgCl₂-H₂O und RbCl-RbBr-MgCl₂-MgBr₂-H₂O, aus welchen Carnallit-Typ-Mischkristalle auskristallisieren, und die dazugehörigen Dreistoff-Randsysteme wurden bei 25°C simuliert. Man stellt fest, daß die Löslichkeitsdiagramme sowohl Kristallisationsbereiche der einfachen SalzeMX,M'X, MgX ₂·6H₂O und MgX ₂·6H₂O als auch der entsprechenden carnallitartigen Doppelsalze mit der Zuzammensetzung 1:1:6 umfassen. Eine Methode zur Berechnung derGibbs-EnergieG ^mix(s) für die in Wasser-Salz-Systemen gebildeten Mischkristalle wird vorgeschlagen. Die für die Systeme RbCl-KCl-H₂O, RbCl-RbBr-H₂O und MgCl₂-MgBr₂-H₂O erhaltenen Ergebnisse werden mit experimentellen Literaturdaten und Resultaten von Berechnungen aufgrund verschiedener Modelle verglichen.