Home – Home – Jornals – 2016 number 8

The article considers certain aspects of strategic planning in the Russian Federation at its current state, with an emphasis on regional strategic planning. We demonstrate how poor control at the national and sub-national levels affects the crisis of the contemporary Russian economic system. We discovered that Russian practices of national and regional strategizing, as well as some of the most important strategic decisions, include model success stories, examples of undeveloped opportunities, and erroneous ways of their implementation. This is evident with the examples of development strategies and programs for the eastern regions of the country, the Program for Reindustrialization of the Economy of Novosibirsk Oblast till 2025, the reform of the Russian Academy of Sciences, the Strategy for Science and Technology Development of the Russian Federation, and the Siberian Science City strategic initiative. These successful cases of regional strategizing show that their positive results have been substantially achieved by introducing a mechanism for interaction and cooperation among key stakeholders: federal and regional authorities, business structures, institutes of the Russian Academy of Sciences, civil society institutions. At the same time, a number of national strategic initiatives failed mostly due to neglecting the partnership, which has led to wrongly chosen strategic guidelines and implementation techniques. We analyzed positive trends in the system of strategic planning related to the development of the Strategy of Spatial Development of the Russian Federation, the creation of the Presidential Councilfor Strategic Development and Priority Projects, and the work of public councils at federal and regional executive agencies - the trends that mark the evolution of principles of public administration.

The article presents distinctive features of a dynamic input-output model of the economy of the Buryat Republic, which has an information base built for it, in comparison with similar domestic and foreign models. In determining the interindustry flows of products and some other elements of the information base, we used the 2011 Input-Output tables designed for this region, as a well as statistical data for the Buryat Republic. The paper introduces the basic elements making up the information base of the dynamic input-output model of the region's economy and describes the methods of their formation. Our research findings will be used in variant prediction calculations of Buryatia's development and for better forecasting of consolidated budget revenues.

The article shows that the observed aggravation of budget balancing problems in many Russian regions and, above all, in resource ones is associated with an objective gradual increase of extraterritoriality that has both budgetary and corporate projections. In this regard, it is critical not only to ensure fair distribution of effects emerging from the operations of extraterritorial agents (large corporations) but also to make these agents participate in the development of the territories where they do business. Through the example of the Siberian Federal District, we demonstrate that the role of extraterritorial factors related primarily to changes in tax legislation and the activities of major resource corporations has significantly increased over the last ten years. Having analyzed the dynamics and structure of the largest companies' revenue, we can quantify the growth of extraterritoriality, as well as the observed and expected consequences of this trend for the development of resource regions and certain territories. In order to compensate for its negative impact, we propose to take on new principles of regional policy and, in particular, a controlled formation of local content in regions with large-scale natural resource projects.

This article substantiates the need for the reindustrialization of economies in rural areas and its problems under current conditions. Novosibirsk Oblast was chosen as an example, since its local government together with these authors are now developing a program for the reindustrialization of regional economy. Having studied domestic and foreign experience, analyzed statistics and existing practices, we have suggested ways to overcome the problems related to the reindustrialization of rural economies at different administration levels (rural settlement, municipal district, subject of the Russian Federation). A problem-solving basis should be as follows: a comprehensive program-oriented and goal-oriented approach to managing the reindustrialization of rural economies; the formation of sectoral and territorial-industrial clusters; the selection of promising innovative projects and support for their implementation by state agencies and business. The article considers advanced experiences and promising innovative projects, submitted to the Government of Novosibirsk Oblast, that will significantly increase the efficiency of various kinds of business in rural areas.

The article provides a comparative analysis of existing approaches to the assessment of regional economic security and proposes an original integrated assessment of economic security in resource regions. It includes an assessment of economic security thresholds based on Russia's strategic development priorities, in comparison with the level of developed countries, as well as trend and multivariate statistical analyses that help to identify crucial imbalances which threaten economic development in the region. The evaluation is based on data from Krasnoyarsk Krai. We have identified a number of paradoxes within economic security, namely an unbalanced development of human capital and the environment, the industrial sector and high-tech business, as well as disequilibrium in financial security that make a region to transform from an advanced industrial territory with a diversified economy into a «national storehouse» with predominant extractive enterprises focusing on one product and end to up be trapped in technological inferiority.

The article deals with the problems of a regional identity of the Murmansk Oblast population, recorded with statistics and data from a sociological survey. It shows the motivation of alien population at settling the Kola North (the northern part of the Kola Peninsula). Theoretical and methodological foundations for research are based on the constructivist approach to the study of regional identity through such concepts as «image of a territory», «collective notions», and ((techniques for the representation of collective notions». Considering the example of Murmansk Oblast, we have analyzed processes and mechanisms involved in the construction of a regional identity, one of which is discourse as a «social dialogue», a communicative practice of social reality production. The so-called Arctic discourse is one of mechanisms for the construction of the image of Murmansk Oblast, for the revival and articulation of the population's regional identity. Joining the region to a larger community, namely the Arctic zone, determining its own place in this area, and entering a relevant discourse are the current development scenarios.

The article analyzes changes in regional systems of social assistance after 2013. We have found out that regions introduce income and other additional social assistance eligibility requirements for children and families with children more frequently than for the elderly. Mainly means-testing is more often used in social assistance for children rather than for the elderly. Positive legislation changes aimed at lowering inclusion and exclusion errors are more common in social assistance for children. Changes in social assistance for the elderlytend to be more controversial-reducing the number of one type of errors and raising the number of others at the same time. In whole, regions pursue an asymmetric policy in means-testing implementation: some regard targeting as a means of higher priority in assistance for families while others decide to prioritize the elderly. Means-testing in the distribution of social support was used as an excuse for regional budget cuts in half of the cases. The size of provided benefits decreased, which reduced the effectiveness of anti-poverty measures. One-third of the cases showed a contradictory policy when means-testing did not result in the concentration of resources for most deprived sections of the population. However, in some cases, regions implemented means-testing in a more reasonable way when the introduction of income requirements was accompanied by an increase in the size of benefits. This experience can serve as a guide for regional policy in means-testing implementation.

The article reveals the specificities of labor activity in the Tuva Republic and the adaptive behavior of its population. With an analysis of subjective characteristics and objective statistical data, we determine the main development trends in the region's economy, taking into account dispositions and preferences of representatives of the dominant nations. We dwell on the theory of studying the ethnic peculiarities of population adaptation to the market economy and the ways to improve socio-economic regulation in the Tuva Republic. We use sociological surveys to examine the dynamics of changing attitudes towards entrepreneurship and farming, to assess the prospects of local employment. The article analyzes self-employment, defines the conditions for its development, and determines its disadvantages. We idenify the ethnic peculiarities of residents' behavior when searching for work and assessing employment conditions, the degree of deprivation and frustration among various ethnic and social groups. The study characterizes the models of adaptation to market realities for major ethnic groups. It is concluded that although market orientations and population values in the region are still forming, the speed and intensity of this process has slowed down in recent years. We notice a high level of frustration among the Russians in the Tuva Republic and a significant level of deprivation among the rural and young population.

The article considers various aspects related to diversification of the regional economy. It provides results from the analysis of shifts in the industrial structures of employment, gross value added, and industrial production for 2000-2014. Here we have estimated diversification processes in regional economies and their influence on economic growth. The estimations show that industrial structures of employment and production remain stable over a rather long period of time; that structural shifts are essentially driven by the economies of scale; and that industrial structures are most changeable in regions with a low economic potential and most steady in large regions. Quantitative assessments of diversification in employment, gross value added, and industrial production testify that these processes are orientated differently. During the period of review, employment patterns have gained in diversity, diversification of gross value added and industrial production has decreased, and generally regional economies have become more specialized. Diversification processes in employment, gross value added, and industrial production vary in their impact on economic dynamics. We can see a negative correlation between diversification in employment and dynamics indicators for the growth rates of employment and industrial production. Growth rates of GRP, real household incomes, and labor productivity are positively correlated with employment diversification. There is a negative correlation between the level of diversification and growth rates for GVA and industrial production. We have confirmed a hypothesis that diversification can assure sustainable regional economic growth, but it does not provide high growth rates. Regions show breakthrough results by strengthening their specialization as is evident from dynamics in the regions that have reached the greatest growth rates.

Using the example of Kemerovo Oblast, the research provides a quantitative assessment of how the innovative development of individual economic sectors affect the competitive position of a region. We mark out five factors which adequately characterize the state of the region referring to its attractiveness for people's lives and business development. The article conducts a comparative analysis of competitiveness levels in five regions of the Siberian Federal District. It also determines the indicators for the innovative development of the Kuzbass coal industry, which, when met, help to raise the competitive advantages of the region's economy. We put forward a proposal that a new development paradigm in Kemerovo Oblast should be based on the innovative development of the coal industry.

The paper analyzes the first results coming after the implementation of the ESPO and Power of Siberia mega-projects in Yakutia. We estimate the contribution that these projects have made to develop the economy and regional energy system, as well as their integration effect. We consider how the projects influence GRP dynamics and tax revenues to the Yakut consolidated budget. We characterize social and environmental risks associated with the implementation of the projects. This article contains information on the dynamics of air pollution in Yakutia by the fuel and energy complex for the years 2000-2014.

The article presents the advanced technological achievements by Siberian scientists for the creation of environmentally friendly industrial production. Studying the field of complex processing and using the example of carbonaceous raw material, we consider plasma technologies as part of Best Available Techniques (BAT) in the energy sector. Today the requirement for BAT is becoming the main element of the new, already adopted nature conservation law. We show environmental and economic advantages of joint extraction of valuable components of multicomponent materials that improve the eco-economic efficiency of BAT. We explain our point of view on overdue changes in the enterprise investment planning and financial reporting as related to the newly adopted legislation. Changes are necessary to display the eco-economic damage prevented by BAT. The article suggests methodological approaches and a settlement scheme to achieve the ecologically sound performance of investment projects for the implementation of BAT. We have evaluated the efficiency of proposed innovations based on the feasibility of energy plasma technologies in the Gusinoozersk SDPP modernization program. We assess a potential decrease of environmental damage with having BAT as an additional source of environmental investment and give organizational recommendations on how to accelerate the introduction of BAT in industrial production.

The article deals with the problems encountered in the system of rural local self-government during the municipal administration reform. Using the example of two rural districts in Altai Krai and Tomsk Oblast, we analyze the effects resulting from the so-called optimized allocation of power and finance between among levels of government. On the basis of budget statistics, we reveal significant differences in revenue and expenditure budgeting between agricultural and resource regions. The article examines the declared priorities and the actual experiences of local authorities, as well as some urgent problems that cannot be solved within the current system. We present evaluations of the implications of the reform made by various members of rural communities. The conclusion is that the link between rural budgeting and economic performance in regions is breaking down. Rural self-government is increasingly becoming detached from the functions related to organizing the economic and social life of the village.

Under the dynamism of external environment and global crisis developments in Russia and the world, the intra-company management of industrial enterprises is becoming substantially more challenging. This situation arises from the fact that currently there are virtually no reasonable methods of risk management at the enterprise level. This paper presents an original conceptual approach to the planning of the stable operation of an enterprise under risk and uncertainty in the external and internal environment. Key strategic indicators are achieved by tactical planning, which helps define the magnitude estimations for the creation of stochastic reserves upon key indicators (through the implementation of additional innovations) that address economic and other risks associated with business activities. Operations management is organized as an iterative, rolling process (reducing production risks) carried out as a single task along with tactical management. The system uses optimization models for the planning of enterprise activities and operations management.

Measurements results on the shear stresses of surface friction by means of thin-film coatings based on holesteric liquid crystals and specialized software for digital processing of experimental video are presented in the paper. The calibration dependencies of shear stress relative to the hue and azimuth angle as well as shear stress spatial distribution at subsonic turbulent flow (V_∞ = 84 m/s) around a step, trapezoidal in plane (Reynolds number calculated for step height h, Re_h = 2.57×10⁴), with a base angle of 46° were derived for two geometries of experiment. The experiments demonstrated high sensitivity of liquid crystals to rearrangement of the near-wall flow structure and possibility to obtain quantitative data about mean shear stress levels.

We present the results of flow visualization and velocity measurements on a hexagonal structured surface. Several configurations with concave and convex hexagonal structures are investigated. Each hexagonal structure is 2.7 mm deep and 33 mm wide (width between flats) and has a height to diameter ratio of 0.05 based on equivalent diameter. Considered are flow velocities 19 m/s, 24 m/s, and 27 m/s. The flow bifurcates on the leading edge of the concave configuration into two counter rotating vortices and propagates further in streamwise direction. The circulating regions are identified by the peaks in r.m.s. velocity curves. In case of concave configuration, the flow splits up into counter rotating vortical structures in a vertical plane parallel to the flow. The lower vortex rotating in the opposite direction of the flow cause the oil film fringes to drift upstream. Complex circulating regions similar to the arrangement of slices in an orange can be observed on the trailing edge of the concave hexagonal structure.

A method for raising the maximum settling-chamber pressure in a short-duration wind tunnel equipped with pressure multipliers arranged in opposition to each other for stabilization of test gas parameters is proposed. For this purpose, a wind-tunnel design with an additional third pressure multiplier attached to the body of the second pressure multiplier was developed. The rod of the additional multiplier contacts the large-area piston stage of the second multiplier, and the pre-piston space being connected to the receiver. The inclusion of an additional pressure multiplier in the wind-tunnel design at the maximum attainable driver-gas pressure of 150-170 bar, defined by the standard industrial pressure of air used for filling wind-tunnel receivers with the driver gas, allows a two-fold increase in the maxi­mum settling-chamber pressure, from 1100 to 2000-2200 bar. For raising the maximum settling-chamber pressure above 2000–2200 bar, the use of one additional pressure multiplier proved to be insufficient because, in the latter case, its becomes necessary to simultaneously raise the driver-gas pressure over 150-170 bar.

Numerical modeling of heat exchange at a laminar stationary and pulsatile flow in rectangular channels with different aspect ratios of side lengths γ has been carried out by a finite difference method for two boundary conditions: a constant wall temperature and a constant heat flux density on the wall. For the boundary condition of the first kind, the similarity of distributions of the heat flux density and shear stress on the walls over the channel perimeter has been established. The reasons for a nonmonotonous dependence of the initial thermal interval length on γ are discussed. For the boundary condition of the second kind, the difference of the Nusselt number averaged over the peri-meter at γ → 0 from its value for a flow in a flat channel has been explained. An increase in the Nusselt number averaged over the perimeter and the period of oscillations has been revealed for a pulsatile flow in the quasi-stationary regime at large amplitudes of the oscillations of the velocity averaged over the cross section.

Simulation of compression wave generation and evolution at the disk target was performed for the case of explosive-type boiling of coolant; the boiling is initiated by endwall rupture of a high-pressure pipeline. The calculations were performed for shock wave amplitude at different times and modes of pipe rupture. The simulated pressure of a target-reflected shock wave is different from the theoretical value for ideal gas; this discrepancy between simulation and theory becomes lower at higher distances of flow from the nozzle exit. Comparative simulation study was performed for flow of two-phase coolant with account for slip flow effect and for different sizes of droplets. Simulation gave the limiting droplet size when the single-velocity homogeneous flow model is valid, i.e., the slip flow effect is insignificant.

The regularities of interaction of drops of ultra-high vacuum liquid working media of space drop emitters with surfaces of trapping devices were considered. Their comparison with the characteristics of the interaction of drops of distilled water was performed. The achievability of trapping regimes without secondary drop formation in space was justified.

The macroscopic patterns of a temperature change at the center of a droplet of three-component (coal, water, petroleum) composite liquid fuel (CLF) were studied using a low-inertia thermoelectric converter and system of high-speed (up to 10⁵ frames per second) video recording during the induction period at different heating intensity by the air flow with variable parameters: temperature of 670-870 K and motion velocity of 1-4 m/s. The studies were carried out for two groups of CLF compositions: fuel based on brown coal and coal cleaning rejects (filter cake). To assess the effect of liquid combustible component of CLF on characteristics of the ignition process, the corresponding composition of two-component coal-water fuel (CWF) was studied. The stages of inert heating of CLF and CWF droplets with characteristic size corresponding to radius of 0.75-1.5 mm, evaporation of moisture and liquid oil (for CLF), thermal decomposition of the organic part of coal, gas mixture ignition, and carbon burnout were identified. Regularities of changes in the temperature of CLF and CWF droplets at each of identified stages were identified for the co-occurrence of phase transitions and chemical reactions. Comparative analysis of the times of ignition delay and complete combustion of the droplets of examined fuel compositions was performed with varying droplet dimensions, temperatures, and oxidant flow velocity.

The paper studies ignition of fine particles, i.e., irreversible growth of particle temperature from an exothermal heterogeneous reaction, with the rate approximated with the Arrhenius law. The particles are suspended in gas with fluctuating temperature, and heat transfer from the particle surface occurs according to the Newtonian law. The equations take into account the temporal structure of gas temperature fluctuations. Modern methods of functional analysis were applied for deriving a closed equation for the probability density function for the particle temperature distribution. The gas temperature fluctuations lessen the threshold for the particle ignition in the hot gas as compared with the deterministic variant. The equations for probability density function produce a closed system of conjugate equations for the average temperature and dispersion of particle temperature fluctuations. The results of simulation illustrate the phenomenon of self-speeding drift of particle temperature towards the temperature of ignition startup.

Relative density changes dr_f of sodium, potassium, rubidium, and bismuth on melting-crystallization were studied using monochromatic gamma-ray attenuation technique. The measurement error of density changes was 0.1–0.12 %. A comparison of the obtained results with the known literature data was carried out, and the values of dr_f recommended as reference data were determined.

The structure and tribological properties of coatings made of PN85YU15 powder were studied. The coatings were deposited on the mild steel blanks by the technology of air-plasma spraying using a unit of annular input and gas-dynamic powder focusing. Efficiency of heating and acceleration of powder particles was studied preliminarily. Measurement results on temperature and velocity distributions of particles at a certain spraying distance by the method of spectral pyrometry and time-of-flight method are presented. The effect of plasmatorch arc current and amount of propane-butane in the plasma flow on the structure and properties of coatings is analyzed in this paper. It is determined that the phase composition of coatings and initial powder is the same: the main phase is Ni₃Al compound; moreover, the structure contains Ni₅Al₃ phase. It is shown that an increase in the amount of propane-butane increases coatings porosity. The densest coatings (5.77%) were obtained at the plasmatorch arc current of 200 A with the reduced amount of propane-butane. The coatings obtained at the minimal arc current of 100 A with an increased amount of propane-butane are characterized by maximal porosity (20.38%). The results of tribological testing of the coatings under the conditions of sliding friction with a lubricant by the disc-plane scheme are presented. From the standpoint of obtaining the densest coatings with high performance, the optimal regimes of plasma spraying of PN85YU15 powder are the current from 140 A to 200 and using the air and propane-butane mixture only as the shielding gas (anode curtain).

The work presents a comparison of numerical models of a far turbulent wake of a towed elongated body of revolution in a homogeneous fluid: model based on the direct numerical simulation, and two semi-empirical models involving the equation of the turbulence energy balance. Computational results demonstrate the self-similarity of the decay and agree with known experimental data.

The work presents the results of numerical modeling of a supersonic flow around a blunted cone with an isolated cylindrical roughness on the forebody surface in the three-dimensional formulation. The roughness element is shown to distort the mean flow and to give rise to small-amplitude disturbances with distinguished spectral peaks in the boundary layer.

The backflow formation under gas outflow from the supersonic nozzle into vacuum was studied in detail both experimentally and numerically. Possibilities of backflow control (minimization) by using the gas-dynamic protective devices (screens) mounted at the nozzle outlet were discussed. It was shown that certain screen configurations can increase the backflow instead of decreasing it.

Using the method of molecular dynamics, the simulation of folding of an α-helical protein from the unfolded to compact and functional (native) state is performed. The protein folding is interpreted as a stationary motion of a compressible “folding fluid”. It is shown that the densities of folding fluxes obey the same similarity relations as the velocities of an incompressible fluid in the Kolmogorov’s turbulence theory, except that instead of the rate of change of kinetic energy per mass unit, the rate of change of flux variance per volume unit plays the role of the key parameter.

A theoretical description of the relaxation kinetics of photoexcited states in chains of exchange clusters is developed in the mean-field approximation. It is found that in contrast to the analog of this phenomenon in the light-induced electron spin-state trapping (LIESST) effect well known for the conventional spin crossover compounds of Fe(II), the relaxation kinetics in chains of exchange clusters can be self-decelerating due to the different relaxation rates of two types of photoexcited states in the chain. The proposed theoretical approach qualitatively explains the experimentally observed difference in relaxation kinetics at different initial excitation intensities of the system during photoexcitation of breathing crystal compounds.

A model of Li₂MgZn X ₂ half-Heusler compounds with the chalcopyrite structure is considered. The electronic structure is studied from first principles, showing that Li₂MgZn X ₂ are direct-gap crystals, except for pseudo-direct-gap Li₂MgZnP₂, with a band gap of 2.7 eV, 2.2 eV, 3.3 eV, and 2.5 eV for X = N, P, As, and Sb, respectively. The band structure and chemical bonding in the model crystals are found to be similar to those in LiMg X and LiZn X half-Heusler crystals. Total electron density and deformation electron density distributions are obtained. It is found that Mg- X and Zn- X ionic-covalent bonds are stronger than Li- X ionic bonds in Li₂MgZn X ₂ crystals, which allows Li atoms to move in the space between Mg X ₄ and Zn X ₄ cation tetrahedra.

The electronic structure and lattice parameters of several quasi-one-dimensional compounds - known VS₄, NbCl₄, and NbS₃ and hypothetical NbS₄ and VS₃ - are obtained using density functional theory. Comparative analysis of chemical bonding and charge distribution in all these compounds reveals the possible origin of the structural instability of NbS₄ and VS₃.

Density functional theory was used to study pressure-induced phase transitions of zircon to monazite in doped yttrium orthophosphate, Y_{1- х} La _х PO₄, for х = 0, 0.0625, 0.125. The pressures of the phase transition, the elastic moduli and the universal elastic anisotropy index were calculated. It was shown that with increasing lanthanum concentration in Y_{1- x} La _x PO₄, the transition pressure increases. According to the Birch-Murnaghan equation of state, this effect is associated with a decrease in the critical volume. The increased stability of the doped zircon phase compared to YPO₄ is attributed to the more significant increase in the anisotropy and distortions of REO₈ polyhedra and RE-O-P chains found for the optimized structures at critical volumes.

Novel transition metal complexes with the repaglinide ligand [2-ethoxy-4-[N-[1-(2piperidinophenyl)- 3-methyl-1-1butyl] aminocarbonylmethyl]benzoic acid] (HL) are prepared from chloride salts of manganese(II), iron(III), copper(II), and zinc(II) ions in water-alcoholic media. The mononuclear and non-electrolyte [M(L)₂(H₂O)₂]× n H₂O (M = Mn²⁺, n = 2, M = Cu²⁺, n = 5 and M = Zn²⁺, n = 1) and [M(L)₂(H₂O)(OH)]×H₂O (M = Fe³⁺) complexes are obtained with the metal:ligand ratio of 1:2 and the L-deprotonated form of repaglinide. They are characterized using the elemental and molar conductance. The infrared, ¹H and ¹³C NMR spectra show the coordination mode of the metal ions to the repaglinide ligand. Magnetic susceptibility measurements and electronic spectra confirm the octahedral geometry around the metal center. The experimental values of FT-IR, ¹H, NMR, and electronic spectra are compared with theoretical data obtained by the density functional theory (DFT) using the B3LYP method with the LANL2DZ basis set. Analytical and spectral results suggest that the HL ligand is coordinated to the metal ions via two oxygen atoms of the ethoxy and carboxyl groups. The structural parameters of the optimized geometries of the ligand and the studied complexes are evaluated by theoretical calculations. The order of complexation energies for the obtained structures is as follows: Fe(III) complex < Cu(II) complex < Zn(II) complex < Mn(II) complex. The redox behavior of repaglinide and metal complexes are studied by cyclic voltammetry revealing irreversible redox processes. The presence of repaglinide in the complexes shifts the reduction potentials of the metal ions towards more negative values.

A new molecular structural characterization (MSC) method called the molecular vertex eigenvalue correlative index (MVECI) is constructed and used to describe the structures of 122 alkylbenzene compounds. Through multiple linear regression (MLR) and stepwise multiple regression (SMR), a quantitative structure-retention relationship (QSRR) model with correlation coefficient ( R ) of 0.995 is obtained. Through partial least-square regression (PLS), another QSRR model with correlation coefficient ( R ) of 0.991 is obtained. The estimation stability and prediction ability of the two models are strictly analyzed by both internal and external validations. For the internal validation, the cross-validation (CV) correlation coefficients ( R _CV) of the two models are 0.993 and 0.988. For the external validation, the correlation coefficients ( R _test) of the two models are 0.996 and 0.995, respectively. The results show that the stability and predictability of the models are good, and the molecular vertex eigenvalue correlative index can successfully describe the structures of alkylbenzene compounds.

A comparative study of the band structure and magnetic properties of the hexagonal and cubic modifications of aluminum nitride doped with boron, carbon, and oxygen in the nitrogen sublattice has been performed using the ab initio FLAPW-GGA method. Preliminary conclusions on the comparative chemical activity of these phases are drawn from estimates for the energies of substitution of nitrogen atoms by dopants. It has been shown that the doping with boron and nitrogen leads to transition of hexagonal AlN into a magnetic state with high spin polarization of near-Fermi electrons, but for cubic AlN, this effect is absent.

The molecular structures, conformational stabilities, and infrared vibrational wavenumbers of 2-thiophenecarboxaldehyde and 3-thiophenecarboxaldehyde are computed using Becke-3-Lee-Yang-Parr (B3LYP) with the 6-311++G** basis set. From the computations, cis -2-thiophenecarboxaldehyde is found to be more stable than the transfer conformer with an energy difference of 1.22 kcal/mol, while trans -3-thiophenecarboxaldehyde is found to be more stable than the cis conformer by 0.89 kcal/mol. The computed dipole moments, structural parameters, relative stabilities of the conformers and infrared vibrational wavenumbers of the two molecules coherently support the experimental data in the literature. The normal vibrational wavenumbers are characterized in terms of the potential energy distribution using the VEDA4 program. The effect of solvents on the conformational stability of the molecules in nine different solvents is investigated using the polarizable continuum model.

The title compound is synthesized from the precursors 1,2-diaminobenzene and 2,2¢-bipyridine-4,4¢-dicarboxylic acid (dcbpy) and characterized using ESI-Mass, ¹H NMR, FT-IR and single crystal X-ray analysis. We are the first to report the crystal structure of the 4,4¢-bis(benzimidazolyl)-2,2¢-bipyridine (bimbpy) ligand. The photophysical properties of the compound in dimethyl sulfoxide and in the aqueous medium are studied. The interaction studies of bimbpy with bovine serum albumin (BSA) were performed with the fluorescence technique and it strongly binds with BSA.

A Fourier IR spectroscopic study has shown that during injection solubilization of HCl solutions ( V _s/ V _o = 1.0-3.5 vol.%) at a concentration of 1-4 M by Triton N-42 reverse micelles in n -decane, the number of water molecules bound to protons is equal to 2.7±0.1. Protons form (70%) and (30%) cations in equilibrium, which are localized in the aqueous cores of the micelles.

The chlorobenzene (CB)- o -dichlorobenzene ( o -DCB) liquid system has been studied by classical molecular dynamics simulation over the entire range of concentrations. The structure of the solutions is characterized by using radial angular distribution functions for the distances between the planes of benzene rings and the angle between them, using radial distribution functions for the distances between chlorine atoms, and by calculating the self-diffusion coefficients and local dipole moments. Halogen aggregation in the pure components and solutions is analyzed. It is found that in pure CB, chlorine aggregates consisting of four to ten molecules are most likely to form. The sizes of chlorine aggregates increase with increasing o -DCB concentration, and at a o -DCB concentration of 0.50-1.00 ppm, an extended system of chlorine-chlorine contacts is formed. In pure o -DCB, the chlorine aggregation system includes 99% of the molecules of the simulated system. The agglomeration of solute molecules in the range of dilute solutions ( x < 0.1 ppm) is investigated.

Using the aggregation numbers of micelles and the effective sizes of hydrated surfactant ions and counterions of the first coordination sphere, we calculated the average geometric characteristics of the surface layer of ionic spherical micelles in solutions of the sodium n -alkyl sulfate homologues with n _C = 8, 10, 12, and 14 carbon atoms in the molecule; in particular, we established 1) the size of the micelle core; 2) the thickness of the electrical double layer on the surface; 3) the mutual arrangement parameters of hydrophilic and hydrophobic ions; 4) the number of “free” water molecules and showed their dependence on the homologue number and the degree of binding of counterions.