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Posts in category 05.13.00: Computer science, computer facilities and management

Khozyainova T. V.
A comprehensive analysis of the information infrastructure development ways for the research geological institution

The chronology of the information infrastructure development for the research geological institution is desribed, attributes of high labour intensity of information process within the framework of geological prospecting are highlighted, ways of improving the information infrastructure in order to increase its efficacy are elicited.

Lyutoev A. A, Bykov I. Yu., Smirnov Yu. G.
Magnetic separator for water purification from emulsified particles of oil

Research of the magnetic separator designed for water purification from emulsified oil products, together with highly dispersed magnetic nanoparticles is carried out in this work. Some structural features are identified for it and the principal diagram of the implementation of installation is proposed. In particular, simulation of the magnetic field of the magnets NeFeB is carried out. Due to this the size of the ferromagnetic cartridge is determined. In addition, the optimal arrangement of steel rods for magnetic cartridge is defined.

Zasovskaya M. А.
Computer simulation methods in quantum-chemical study of complexes and clusters of water, thionyl chloride and its hydrolysis products in the gas phase

To determine the most probable channels of thionyl chloride hydrolysis pa-rameters of formation reactions of complexes and water clusters, thionyl chloride and its hydrolysis products in a gas phase were investigated by methods of quan-tum and chemical simulation B3LYP/6–311++G(2d, 2р), MP2/aug-cc-pVTZ and G4. Structural, thermodynamic and spectral characteristics of such complexes as H2O(H2O)n, n = 1–5,7, SOCl2(H2O)n, H+(H2O)n, OH–(H2O)n, Cl–(H2O)n, SOCl+(H2O)n, (SOCl2(H2O)n)–, SOCl(OH)(H2O)n, n = 1–4; HCl(H2O)n, n = 1–5 were determined. Various variants of formation and decomposition of these parti-cles were considered. It was established that we should consider reactions of neu-tral clusters (H2O)n и SOCl2(H2O)n as the most probable channels of hydrolysis.

Smirnov Yu. G., Batkin I. S.
Mathematical model of the conductivity of oil-water emulsion

Theoretical analysis and mathematical model of the behavior of oil-water emulsion droplets in an electric field was completed. It is shown that the real time monitoring of emulsion conductivity allows control the dynamics of the emulsion droplets consolidation in the electrocoalescence process.

Zasovskaya M. А.
Computer modeling in quantum chemical studies hydrolysis of thionyl chlorid dihydrate part of mono- and dicomplex

Methods of quantum chemistry (DFT, MP2, G4 and CCSD (T)) calculated energies, thermodynamical and kinetic coordinates of the partial reactions of hydrolysis of thionyl chloride (SOCl2) in a gas phase as a part of mono- and dihydrated complexes. Optimization of molecular geometry and searching of all intermediates and transient states were executed on B3LYP/6-311 ++ by G (2d, 2r) and MP2/6-311 ++G (3df, 3pd) levels. For key stationary points optimization at the CCSD (T)/cc-pVDZ and CCSD (T)/aug-cc-pVTZ levels was executed. For di- and trimolecular reactions complete, continuous paths of reaction of minimum energy were constructed to connect all found stationary points. Results show that padding coordination of a molecule of water leads to the considerable decrease of activation energy. Also there is an increase in reaction rate of hydrolysis in 6 (B3LYP/6-311 ++ G (2d, 2p)) and 36 times (CCSD (T, full) / aug-cc-pVTZ//B3LYP/6-311 ++ G (2d, 2p)).

Smirnov Yu. G., Batkin I. S.
Mathematical model of the combined effects of electric and magnetic fields in oil emulsion

A mathematical model describing the combined action of external electric and magnetic fields with dosed admixture of superparamagnetic nanoparticles in wateroil emulsion was constructed. It was shown that the proposed approach enables ensure optimal conditions for the management of the destruction of emulsions.

Yagubov Z. Kh., Yagubov E. Z., Shichev P. S.
Simulation of influence of a defect in the pump and compressor installations on the stator current of the drive motor

In the article considered the possibility of increasing the effectiveness of methods of technical diagnostics equipment such as compressors, which is used as an electric induction motor with squirrel-cage rotor. The essence of the process lies in the manifestation of disturbances on the part of the mechanical part of the machine in the stator of the motor current signal. This effect can be the basis of effective methods of equipment diagnosis, that is characterized by high precision and practicality. Using the software package Matlab version (R2010a) made simulations of the stator current of the motor fluctuations that occur due to the occurrence of oscillations of torque on the motor shaft due to the birth and development of mechanical defects. Simulation model of induction motor based on a system of differential equations that describe the electromechanical energy conversion in an asynchronous machine, expressed in the x, y coordinate a speed of the rotor flux. This structure is complemented by a set of model units defining fluctuations in torque on the shaft.

Kobrunov A. I., Dorogobed A. N., Kozhevnikova P. V.
The use of technology multivariate modeling based on fuzzy set theory for approximation of multivariate relationships (for example, three-dimensional)

This paper considers the problem of prediction the parameters of physical-geological model of the environment for heterogeneous environments based on a synthesis of the principles of fuzzy inference and models of scattering. The heterogeneity of the environment is presented in the form of scattering parameters, which implements the model prediction. The prediction of parameters is replaced with the prediction of their stray fields. We consider the calculation of the approximation of the membership function on the example of 3-dimensional relationships.

Semerikov А. V.
Special cases of solving linear programming problems using simulation method

The article discusses the solution of linear programming problem by means of simulation. When implementing this method, it is possible to consider special cases inherent to the linear programming problem: given the wobble hypothesis, the availability of alternative solutions, the unboundedness of the domain of definition, the lack of feasible solutions.

Kobrunov A. I., Kuntsev V. E., Motryuk E. N.
Theoretical prerequisites and principles of realization passive hydrodynamic tomography of a permeable reservoir

This article provides the passive hydrodynamic tomography technology to analyze the spatial distribution of filtration resistance in a permeable formation. For this technology initial data as time gaps are planned to obtain by means of mathematical model for well connectivity evaluation which based on production history.

Zasovskaya M. A.
Quantum-chemical modeling of the cluster hydrolysis process SOCl2 water dimers using Gaussian and Moltran software packages

Considering significance, a new important method of chemical research such as quantum-chemical calculation, which allows to predict geometrical structure, energy and other properties of the known and unknown molecules is compared to nuclear magnetic resonance (NMR). It should be noted that quantum-chemical research increases the number of chemical compounds not confined only to the synthesized one.
All calculations were performed on the program Gaussian03. This pro-gram predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments. Gaussian 03’s models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally (e.g., short-lived intermediates and transition structures).

Smirnov Yu. G.
Theoretical analysis of the coalescence of oil emulsion droplets in the electric field

The theoretical analysis of the model describing the effect of an external electric field in the water-oil emulsion is performed. On the basis of computer simulations it was shown that the introduction of a small number of large emulsion droplets into the system can accelerate the process of emulsion coalescence.