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The article is devoted to the construction and investigation of an averaged mathematical model of an aluminum-cobalt-molybdenum hydrocracking catalyst oxidative regeneration. The oxidative regeneration is an effective means of restoring the activity of the catalyst when its granules are coating with coke scurf.

The mathematical model of this process is a nonlinear system of ordinary differential equations, which includes kinetic equations for reagents’ concentrations and equations for changes in the temperature of the catalyst granule and the reaction mixture as a result of isothermal reactions and heat transfer between the gas and the catalyst layer. Due to the heterogeneity of the oxidative regeneration process, some of the equations differ from the standard kinetic ones and are based on empirical data. The article discusses the scheme of chemical interaction in the regeneration process, which the material balance equations are compiled on the basis of. It reflects the direct interaction of coke and oxygen, taking into account the degree of coverage of the coke granule with carbon-hydrogen and carbon-oxygen complexes, the release of carbon monoxide and carbon dioxide during combustion, as well as the release of oxygen and hydrogen inside the catalyst granule. The change of the radius and, consequently, the surface area of coke pellets is taken into account. The adequacy of the developed averaged model is confirmed by an analysis of the dynamics of the concentrations of substances and temperature.

The article presents a numerical experiment for a mathematical model of oxidative regeneration of an aluminum-cobalt-molybdenum hydrocracking catalyst. The experiment was carried out using the Kutta–Merson method. This method belongs to the methods of the Runge–Kutta family, but is designed to solve stiff systems of ordinary differential equations. The results of a computational experiment are visualized.

The paper presents the dynamics of the concentrations of substances involved in the oxidative regeneration process. A conclusion on the adequacy of the constructed mathematical model is drawn on the basis of the correspondence of the obtained results to physicochemical laws. The heating of the catalyst granule and the release of carbon monoxide with a change in the radius of the granule for various degrees of initial coking are analyzed. There are a description of the results.

In conclusion, the main results and examples of problems which can be solved using the developed mathematical model are noted.

The paper presents a physical and numerical analysis of the dynamics and radiation of explosion products formed during the Russian-American experiment in the ionosphere using an explosive generator based on hexogen (RDX) and trinitrotoluene (TNT). The main attention is paid to the radiation of the perturbed region and the dynamics of the products of explosion (PE). The detailed chemical composition of the explosion products is analyzed and the initial concentrations of the most important molecules capable of emitting in the infrared range of the spectrum are determined, and their radiative constants are given. The initial temperature of the explosion products and the adiabatic exponent are determined. The nature of the interpenetration of atoms and molecules of a highly rarefied ionosphere into a spherically expanding cloud of products is analyzed. An approximate mathematical model of the dynamics of explosion products under conditions of mixing rarefied ionospheric air with them has been developed and the main thermodynamic characteristics of the system have been calculated. It is shown that for a time of 0,3–3 sec there is a significant increase in the temperature of the scattering mixture as a result of its deceleration. In the problem under consideration the explosion products and the background gas are separated by a contact boundary. To solve this two-region gas dynamic problem a numerical algorithm based on the Lagrangian approach was developed. It was necessary to fulfill special conditions at the contact boundary during its movement in a stationary gas. In this case there are certain difficulties in describing the parameters of the explosion products near the contact boundary which is associated with a large difference in the size of the mass cells of the explosion products and the background due to a density difference of 13 orders of magnitude. To reduce the calculation time of this problem an irregular calculation grid was used in the area of explosion products. Calculations were performed with different adiabatic exponents. The most important result is temperature. It is in good agreement with the results obtained by the method that approximately takes into account interpenetration. The time behavior of the IR emission coefficients of active molecules in a wide range of the spectrum is obtained. This behavior is qualitatively consistent with experiments for the IR glow of flying explosion products.

The paper presents a computational model of the thermal state of the breast with an interstitial tumor. The model is based on the modified Pennes biothermal equation and describes a five-layered biological area including skin, subcutaneous fat, glandular and muscular tissues, as well as a neoplasm zone. Convective heat exchange with the environment is taken into account at the outer boundary, and body temperature is maintained at the internal boundary. In addition, the fabric surface is exposed to exponentially attenuating effects of spatial heating, such a heating scheme is actually based on the Bouguer – Lambert – Baer law. Tissue thermal conductivity and blood perfusion are modeled by linear functions of temperature, reflecting physiological thermoregulation. The boundary-value problem for the partial differential equation has been solved numerically using an explicit-implicit finite difference scheme; the system of algebraic equations getting after an approximation of the mentioned boundary-value problem is solved by the Thomas procedure. Numerical experiments have shown that even a small tumor increases the local temperature of tissues by half a degree due to increased metabolism and delayed blood perfusion. This anomaly is clearly manifested in tumors larger than ten millimeters. It was found that the depth of occurrence critically affects the thermal response: when the tumor is located closer to the surface, the maximum temperature shifts to the skin, whereas at a deeper position, a thermal peak forms inside the glandular tissue. The effectiveness of hyperthermic exposure was assessed by the integral criterion of thermal necrosis based on the Arrhenius law. At a radiation intensity that creates a surface thermal load of about five kilowatts per square meter and an attenuation factor of one hundred, tumor destruction begins after two to three minutes of exposure, while the surrounding healthy tissues remain within safe temperatures. Reducing the attenuation coefficient leads to the opposite effect: heat spreads deeper, and the glandular tissue is damaged first, which limits the therapeutic window. Additionally, maps of the distribution of temperature, time to necrosis, and the depth of thermal damage were constructed depending on the irradiation power, diameter, and position of the tumor.

The article covered results of three-dimensional modeling of ecologic situation of shallow water on the example of the Azov Sea with using schemes of increased order of accuracy on multiprocessor computer system of Southern Federal University. Discrete analogs of convective and diffusive transfer operators of the fourth order of accuracy in the case of partial occupancy of cells were constructed and studied. The developed scheme of the high (fourth) order of accuracy were used for solving problems of aquatic ecology and modeling spatial distribution of polluting nutrients, which caused growth of phytoplankton, many species of which are toxic and harmful. The use of schemes of the high order of accuracy are improved the quality of input data and decreased the error in solutions of model tasks of aquatic ecology. Numerical experiments were conducted for the problem of transportation of substances on the basis of the schemes of the second and fourth orders of accuracy. They’re showed that the accuracy was increased in 48.7 times for diffusion-convection problem. The mathematical algorithm was proposed and numerically implemented, which designed to restore the bottom topography of shallow water on the basis of hydrographic data (water depth at individual points or contour level). The map of bottom relief of the Azov Sea was generated with using this algorithm. It’s used to build fields of currents calculated on the basis of hydrodynamic model. The fields of water flow currents were used as input data of the aquatic ecology models. The library of double-layered iterative methods was developed for solving of nine-diagonal difference equations. It occurs in discretization of model tasks of challenges of pollutants concentration, plankton and fish on multiprocessor computer system. It improved the precision of the calculated data and gave the possibility to obtain operational forecasts of changes in ecologic situation of shallow water in short time intervals.

One of problems in developing the gas condensate fields lies on the fact that the condensed hydrocarbons in the gas-bearing layer can get stuck in the pores of the formation and hence cannot be extracted. In this regard, research is underway to increase the recoverability of hydrocarbons in such fields. This research includes a wide range of studies on mathematical simulations of the passage of gas condensate mixtures through a porous medium under various conditions.

In the present work, within the classical approach based on the Darcy law and the law of continuity of flows, we formulate an initial-boundary value problem for a system of nonlinear differential equations that describes a depletion of a multicomponent gas-condensate mixture in porous reservoir. A computational scheme is developed on the basis of the finite-difference approximation and the fourth order Runge .Kutta method. The scheme can be used for simulations both in the spatially one-dimensional case, corresponding to the conditions of the laboratory experiment, and in the two-dimensional case, when it comes to modeling a flat gas-bearing formation with circular symmetry.

The computer implementation is based on the combination of C++ and Maple tools, using the MPI parallel programming technique to speed up the calculations. The calculations were performed on the HybriLIT cluster of the Multifunctional Information and Computing Complex of the Laboratory of Information Technologies of the Joint Institute for Nuclear Research.

Numerical results are compared with the experimental data on the pressure dependence of output of a ninecomponent hydrocarbon mixture obtained at a laboratory facility (VNIIGAZ, Ukhta). The calculations were performed for two types of porous filler in the laboratory model of the formation: terrigenous filler at 25 .„R and carbonate one at 60 .„R. It is shown that the approach developed ensures an agreement of the numerical results with experimental data. By fitting of numerical results to experimental data on the depletion of the laboratory reservoir, we obtained the values of the parameters that determine the inter-phase transition coefficient for the simulated system. Using the same parameters, a computer simulation of the depletion of a thin gas-bearing layer in the circular symmetry approximation was carried out.

The work is devoted to the study of subgradient methods with different variations of the Polyak stepsize for minimization functions from the class of weakly convex and relatively weakly convex functions that have the corresponding analogue of a sharp minimum. It turns out that, under certain assumptions about the starting point, such an approach can make it possible to justify the convergence of the subgradient method with the speed of a geometric progression. For the subgradient method with the Polyak stepsize, a refined estimate for the rate of convergence is proved for minimization problems for weakly convex functions with a sharp minimum. The feature of this estimate is an additional consideration of the decrease of the distance from the current point of the method to the set of solutions with the increase in the number of iterations. The results of numerical experiments for the phase reconstruction problem (which is weakly convex and has a sharp minimum) are presented, demonstrating the effectiveness of the proposed approach to estimating the rate of convergence compared to the known one. Next, we propose a variation of the subgradient method with switching over productive and non-productive steps for weakly convex problems with inequality constraints and obtain the corresponding analog of the result on convergence with the rate of geometric progression. For the subgradient method with the corresponding variation of the Polyak stepsize on the class of relatively Lipschitz and relatively weakly convex functions with a relative analogue of a sharp minimum, it was obtained conditions that guarantee the convergence of such a subgradient method at the rate of a geometric progression. Finally, a theoretical result is obtained that describes the influence of the error of the information about the (sub)gradient available by the subgradient method and the objective function on the estimation of the quality of the obtained approximate solution. It is proved that for a sufficiently small error $\delta > 0$, one can guarantee that the accuracy of the solution is comparable to $\delta$.

The numerical methods developed by the author recently for calculating the molecular system based on the direct solution of the Schrodinger equation by the Monte Carlo method have shown a huge uncertainty in the choice of solutions. On the one hand, it turned out to be possible to build many new solutions; on the other hand, the problem of their connection with reality has become sharply aggravated. In ab initio quantum mechanical calculations, the problem of choosing solutions is not so acute after the transition to the classical format of describing a molecular system in terms of potential energy, the method of molecular dynamics, etc. In this paper, we investigate the problem of choosing solutions in the classical format of describing a molecular system without taking into account quantum mechanical prerequisites. As it turned out, the problem of choosing solutions in the classical format of describing a molecular system is reduced to a specific marking of the configuration space in the form of a set of stationary points and reconstruction of the corresponding potential energy function. In this formulation, the solution of the choice problem is reduced to two possible physical and mathematical problems: to find all its stationary points for a given potential energy function (the direct problem of the choice problem), to reconstruct the potential energy function for a given set of stationary points (the inverse problem of the choice problem). In this paper, using a computational experiment, the direct problem of the choice problem is discussed using the example of a description of a monoatomic cluster. The number and shape of the locally equilibrium (saddle) configurations of the binary potential are numerically estimated. An appropriate measure is introduced to distinguish configurations in space. The format of constructing the entire chain of multiparticle contributions to the potential energy function is proposed: binary, threeparticle, etc., multiparticle potential of maximum partiality. An infinite number of locally equilibrium (saddle) configurations for the maximum multiparticle potential is discussed and illustrated. A method of variation of the number of stationary points by combining multiparticle contributions to the potential energy function is proposed. The results of the work listed above are aimed at reducing the huge arbitrariness of the choice of the form of potential that is currently taking place. Reducing the arbitrariness of choice is expressed in the fact that the available knowledge about the set of a very specific set of stationary points is consistent with the corresponding form of the potential energy function.

A three-dimensional (3D) hydrodynamic model to describe the spatial patterns of wind and turbulence characteristics in the atmospheric surface layer over inhomogeneous vegetation cover is presented. To describe the interaction of air flow with vegetation the theory of contrast structures is used. The numerical experiments provided by a developed model to assess the impact of small clear-cutting on wind and turbulent regime in the atmospheric surface layer showed a significant influence of heterogeneous vegetation on the wind field and the turbulent exchange processes between the land surface and the atmosphere. Obtained results give a reasonable agreement with field experimental data and results of numerical experiments provided using alternative models.

Investigation of the influence of external fields on living systems is one of the most interesting and rapidly developing areas of modern biophysics. However, the mechanisms of such an impact are still not entirely clear. One approach to the study of this issue is associated with modeling the interaction of external fields with internal mobility of biological objects. In this paper, this approach is used to study the effect of external fields on the motion of local conformational distortions — kinks, in the DNA molecule. Realizing and taking into account that on the whole this task is closely connected with the problem of the mechanisms of regulation of vital processes of cells and cellular systems, we set the problem — to investigate the physical mechanisms regulating the motion of kinks and also to answer the question whether permanent and periodic fields can play the role of regulators of this movement. The paper considers the most general case, when constant and periodic fields are switching on and off asynchronously. Three variants of asynchronous switching on/off are studied in detail. In the first variant, the time intervals (or diapasons) of the actions of the constant and periodic fields do not overlap, in the second — overlap, and in the third — the intervals are putting in each other. The calculations were performed for the sequence of plasmid pTTQ18. The kink motion was modeled by the McLaughlin–Scott equation, and the coefficients of the equation were calculated in a quasi-homogeneous approximation. Numerical experiments showed that constant and periodic fields exert a significant influence on the character of the kink motion and regulate it. So the switching on of a constant field leads to a rapid increase of the kink velocity and to the establishment of a stationary velocity of motion, and the switching on of a periodic field leads to the steady oscillations of the kink with the frequency of the external periodic field. It is shown that the behavior of the kink depends on the mutual arrangement of the diapasons of the action of the external fields. As it turned out, events occurring in one of the two diapasons can affect the events in the other diapason, even when the diapasons are sufficiently far apart. It is shown that the overlapping of the diapasons of action of the constant and periodic fields leads to a significant increase in the path traversed by the kink to a complete stop. Maximal growth of the path is observed when one diapason is putting in each other. In conclusion, the question of how the obtained model results could be related to the most important task of biology — the problem of the mechanisms of regulation of the processes of vital activity of cells and cellular systems is discussed.

The article deals with the modeling of the number of employed population by branches of the economy at the national and regional levels. The lack of targeted distribution of workers in a market economy requires the study of systemic processes in the labor market that lead to different dynamics of the number of employed in the sectors of the economy. In this case, personal strategies for choosing labor activity by economic agents become important. The presence of different strategies leads to the emergence of strata in the labor market with a dynamically changing number of employees, unevenly distributed among the sectors of the economy. As a result, non-linear fluctuations in the number of employed population can be observed, the toolkit of agentbased modeling is relevant for the study of the fluctuations. In the article, we examined in-phase and anti-phase fluctuations in the number of employees by economic activity on the example of the Jewish Autonomous Region in Russia. The fluctuations found in the time series of statistical data for 2008–2016. We show that such fluctuations appear by age groups of workers. In view of this, we put forward a hypothesis that the agent in the labor market chooses a place of work by a strategy, related with his age group. It directly affects the distribution of the number of employed for different cohorts and the total number of employed in the sectors of the economy. The agent determines the strategy taking into account the socio-economic characteristics of the branches of the economy (different levels of wages, working conditions, prestige of the profession). We construct a basic agentoriented model of a three-branch economy to test the hypothesis. The model takes into account various strategies of economic agents, including the choice of the highest wages, the highest prestige of the profession and the best working conditions by the agent. As a result of numerical experiments, we show that the availability of various industry selection strategies and the age preferences of employers within the industry lead to periodic and complex dynamics of the number of different-aged employees. Age preferences may be a consequence, for example, the requirements of employer for the existence of work experience and education. Also, significant changes in the age structure of the employed population may result from migration.