Simulation of interaction between a rarefied gas jet and an obstacle by the methods of molecular dynamics

An efficient method of direct numerical simulation is proposed. The steady-state flow field generated by the impingement of a gas jet on a wall is studied as an example. The numerical results obtained during this study are in good agreement with the numerical solutions of other authors.     

Nucleophilic addition to acetylenes in superbasic catalytic systems: XV. Vinylation of 2-hydroxymethylfuran

2-Hydroxymethylfuran reacted with acetylene in superbasic catalytic systems MOH-DMSO (M = Na, K) under mild temperature conditions (75–85°C, 1–2 h), yielding 80% of 2-vinyloxymethylfuran. The product, as well as acetaldehyde acetals derived therefrom, turned out to be promising as modifiers for electrolyte in lithium-sulfur rechargeable batteries.     

Modification of multiwalled carbon nanotubes by carboxy groups and determination of the degree of functionalization

Multiwalled carbon nanotubes were modified by carboxy groups. Four independent methods for the determination of the degree of functionalization of the surface were proposed: ¹³C NMR spectroscopy, thermogravimetry, titrimetry, and fluorimetry. The first two methods show the total content of carboxy groups in the sample, and the latter two methods give information about the content of the surface groups only. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 291–295, February, 2008.     

A study of solid-state rhodium(III) sulfates

Solid-state rhodium(III) sulfates and their aqueous solutions were examined by IR and electronic absorption spectroscopy, thermogravimetry, X-ray powder diffraction analysis, and ¹⁰³Rh and ¹⁷O NMR spectroscopy. A study of the spontaneous aquation of freshly prepared solutions showed that this process results in an equilibrium between the subsystems of monomeric and oligomeric complexes. It was found that solid-state rhodium(III) sulfates vary in phase composition, basically consisting of dimeric and trimeric complexes.     

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.