Electrochemical synthesis of niobium compounds in anodic dissolution of ferroniobium in methanol

Anodic dissolution of ferroniobium in anhydrous methanol in the presence of sodium methylate was studied. The possibility of recovering pure hexamethoxyniobate from the electrolyzate and its conversion into niobium methylate with an iron content not exceeding 0.01% was analyzed.     

A method and program for mass quantum chemical calculations of protein—ligand docking complexes

A new fast computational method for mass calculations of docking complexes by the AM1/PM3 semiempirical methods is proposed. The computation time is shortened by at least an order of magnitude compared to alternative schemes of quantum chemical calculations. The root-mean-square deviation of the AM1 calculated energies of formation of complexes from the results obtained by conventional diagonalization procedure is at most 0.4 kcal mol⁻¹. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 418–420, February, 2008.     

A study of the photocatalytic activity of titanium dioxide nanopowders

Photodestruction and adsorption of dyes in aqueous suspensions of nanopowders of titanium dioxide of anatase modification was studied. The photocatalytic activity of titanium dioxide nanopowders was examined in relation to the dispersity of particles and pH of the medium.     

Synthesis and structure of unsymmetrical cross-conjugated dienones with thienyl substituents

By condensation of thiophenecarbaldehyde and m-nitrobenzaldehyde with furyl-, thienylmethylenecyclohexanones in basic medium 2-(het)arylmethylene-6-thienylmethylenecyclohexanones were prepared. Under the conditions of acid catalysis analogously built dienones were synthesized containing 5-nitrothiophene fragment. Based on the data of IR and ¹H NMR spectroscopy their E,E-configuration was established.     

On the Development of Fundamentally New Organic Reagents

Based on an analysis of the processes of intramolecular signal transfer (the ordered motion of a quasiparticle, vibron) and structural isomerization, it was pointed out that, in principle, reagents of a new type can be developed with analytical effects fundamentally different from usual ones. The type of analytical response can vary depending on the molecular structure and intramolecular processes induced. General principles of the molecular design of systems of this kind are discussed.     

Gaussian Approximations in the Stochastic Theory of Spontaneous Ignition of Coal Particles

Stochastic models of the process of spontaneous ignition of coal particles are distinguished by a pronounced nonlinearity due to the Arrhenius approximation for the constant of the reaction rate and by a complex structure of the stochastic component (noise). We present models describing the dynamics of the distribution of this quantity. The models obtained consist of nonlinear ordinary differential equations, which are solved by numerical methods with the use of computer technologies.     

Dynamic stability of weakly damped oscillators with elastic impacts and wear

The dynamics of non-linear oscillators comprising of a single-degree-of-freedom system and beams with elastic two-sided amplitude constraints subject to harmonic loads is analyzed. The beams are clamped at one end, and constrained against unilateral contact sites near the other end. The structures are modelled by a Bernoulli-type beam supported by springs using the finite element method. Rayleigh damping is assumed. Symmetric and elastic double-impact motions, both harmonic and sub-harmonic, are studied by way of a Poincaré mapping that relates the states at subsequent impacts. Stability and bifurcation analyses are performed for these motions, and domains of instability are delineated. Impact work rate, which is the rate of energy dissipation to the impacting surfaces, is evaluated and discussed. In addition, an experiment conducted by Moon and Shaw on the vibration of a cantilevered beam with one-sided amplitude constraining stop is modelled. Bifurcation observed in the experiment could be captured.     

Metallo‐supramolecular micelles: Studies by analytical ultracentrifugation and electron microscopy

In aqueous solutions, amphiphilic block copolymers in which a polystyrene (PS) segment is connected to a poly(ethylene oxide) (PEO) block via a bis(2,2′:6′,2″‐ terpyridine ruthenium) complex can form micelles. Such micelles of the protomer type PS₂₀‐[Ru]‐PEO₇₀, according to the preparation procedure representing frozen micelles, were studied by sedimentation velocity and sedimentation equilibrium analysis in an analytical ultracentrifuge and by transmission electron microscopy, with different techniques applied for the sample preparation. The particles obtained were surprisingly multifarious in size. In ultracentrifugation experiments performed at relatively low salt concentrations, the distributions of the sedimentation coefficient s_20,w showed a pronounced peak at 9.6 S and a broad, only partly separated second peak around 14 S. The molar mass of the particles at the peak was around 430,000 g/mol, corresponding to an aggregation number of approximately 85. The average hydrodynamic diameter of the particles in the peak fraction was approximately 13 nm. In electron micrographs of negatively stained samples, spheres of diameters between 10 and 25 nm were the most abundant particles, but larger ones with a wide size range were also visible. The latter particles apparently were composed of smaller ones. The data from both sedimentation analysis and electron microscopy showed that (1) the studied compound formed primary micelles of diameters around 20 nm and (2) the primary micelles had a tendency toward aggregation. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 3159–3168, 2003     

Non-Steady-State Natural Convection in a Model Electrochemical System with Vertical and Horizontal Plane Electrodes

Non-steady-state mass-transfer processes in the electrochemical cells of rectangular cross-section with vertical and horizontal electrodes under the conditions of natural convection are simulated numerically taking into account the diffusion and convection of solely ions discharging at the electrode under limiting-current conditions. The interrelated time variations of the limiting current density at various ratios of the electrode height (length) to the interelectrode distance and the distributions of ion concentration and hydrodynamic velocity over the cell are determined.