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In a number of fundamental and practical problems, it is necessary to describe the dynamics of the motion of complexshaped particles in a high-speed gas flow. An example is the movement of coal particles behind the front of a strong shock wave during an explosion in a coal mine. The paper is devoted to numerical simulation of the dynamics of translational and rotational motion of a square-shaped body, as an example of a particle of a more complex shape than a round one, in a supersonic flow behind a passing shock wave. The formulation of the problem approximately corresponds to the experiments of Professor V. M. Boiko and Professor S. V. Poplavski (ITAM SB RAS).

Mathematical model is based on the two-dimensional Euler equations, which are solved in a region with varying boundaries. The defining system of equations is integrated using an explicit scheme and the Cartesian grid method which was developed and verified earlier. The computational algorithm at the time integration step includes: determining the step value, calculating the dynamics of the body movement (determining the force and moment acting on the body; determining the linear and angular velocities of the body; calculating the new coordinates of the body), calculating the gas parameters. To calculate numerical fluxes through the edges of the cell intersected by the boundaries of the body, we use a two-wave approximation for solving the Riemann problem and the Steger – Warming scheme.

The movement of a square with a side of 6 mm was initiated by the passage of a shock wave with a Mach number of 3,0 propagating in a flat channel 800 mm long and 60 mm wide. The channel was filled with air at low pressure. Different initial orientation of the square relative to the channel axis was considered. It is found that the initial position of the square with its side across the flow is less stable during its movement than the initial position with a diagonal across the flow. In this case, the calculated results qualitatively correspond to experimental observations. For the intermediate initial positions of a square, a typical mode of its motion is described, consisting of oscillations close to harmonic, turning into rotation with a constant average angular velocity. During the movement of the square, there is an average monotonous decrease in the distance between the center of mass and the center of pressure to zero.

The paper presents the physical and mathematical formulation of the problems of internal ballistics of an artillery shot for a charge consisting of a set of powder tubes and their stress-strain state. Combustion and movement of a bundle of powder tubes along the barrel channel is modeled by an equivalent tubular charge of all-round combustion. It is assumed that the equivalent tube moves along the axis of the bore. The speed of movement of an equivalent tubular charge and its current position are determined from Newton’s second law. When calculating the flow parameters, two-dimensional axisymmetric equations of gas dynamics were used, for the solution of which an axisymmetric orthogonalized difference grid is constructed, which adapts to the flow conditions. The control volume method is used to numerically solve the system of gas-dynamic equations. The gas parameters at the boundaries of the control volumes are determined using a self-similar solution to the Godunov’s problem of the decay of an arbitrary discontinuity. The stress-strain state is modeled for a separate burning powder tube located in the field of gas-dynamic parameters. The calculation of the gas-dynamic parameters of the shot is carried out without taking into account the deformed state of the powder elements. The behavior of powder elements during firing is considered under these conditions. The finite element method with the division of the calculation area into triangular elements is used to solve the problem of elasticity. In the process of powder tube burnout, the computational grid on each time layer of the dynamic problem is completely updated due to a change in the boundaries of the powder element due to combustion. The paper shows the time dependences of the parameters of the internal ballistics process and the stress-strain state of powder elements, as well as the distribution of the main parameters of the flow of combustion products at different points in time. It has been established that the tubular powder elements during the shot experience significant deformations, which must be taken into account when solving the basic problem of internal ballistics. The data obtained give an idea of the level of equivalent stresses acting at various points of the powder element. The results obtained indicate the relevance of the conjugate formulation of the problem of gas dynamics and the stress-strain state for charges consisting of tubular powders, since this allows a new approach to the design of tubular charges and opens up the possibility of determining the parameters on which the physics of the combustion process of gunpowder significantly depends, therefore, and the dynamics of the shot process.

The paper presents the results of three-dimensional numerical simulation of thermal-hydraulic processes in the Intermediate Heat Exchanger of the advanced Sodium-Cooled Fast-Neutron (BN) Reactor considering a developed methodological approach.

The Intermediate Heat Exchanger (IHX) is located in the reactor vessel and intended to transfer heat from the primary sodium circulating on the shell side to the secondary sodium circulating on the tube side. In case of an integral layout of the primary equipment in the BN reactor, upstream the IHX inlet windows there is a temperature stratification of the coolant due to incomplete mixing of different temperature flows at the core outlet. Inside the IHX, in the area of the input and output windows, a complex longitudinal and transverse flow of the coolant also takes place resulting in an uneven distribution of the coolant flow rate on the tube side and, as a consequence, in an uneven temperature distribution and heat transfer efficiency along the height and radius of the tube bundle.

In order to confirm the thermal-hydraulic parameters of the IHX of the advanced BN reactor applied in the design, a methodological approach for three-dimensional numerical simulation of the heat exchanger located in the reactor vessel was developed, taking into account the three-dimensional sodium flow pattern at the IHX inlet and inside the IHX, as well as justifying the recommendations for simplifying the geometry of the computational model of the IHX.

Numerical simulation of thermal-hydraulic processes in the IHX of the advanced BN reactor was carried out using the FlowVision software package with the standard $k-\varepsilon$ turbulence model and the LMS turbulent heat transfer model.

To increase the representativeness of numerical simulation of the IHX tube bundle, verification calculations of singletube and multi-tube sodium-sodium heat exchangers were performed with the geometric characteristics corresponding to the IHX design.

To determine the input boundary conditions in the IHX model, an additional three-dimensional calculation was performed taking into account the uneven flow pattern in the upper mixing chamber of the reactor.

The IHX computational model was optimized by simplifying spacer belts and selecting a sector model.

As a result of numerical simulation of the IHX, the distributions of the primary sodium velocity and primary and secondary sodium temperature were obtained. Satisfactory agreement of the calculation results with the design data on integral parameters confirmed the adopted design thermal-hydraulic characteristics of the IHX of the advanced BN reactor.

This article presents the results of an analytical and computer study of the chaotic evolution of a regular velocity field generated by a large-scale harmonic forcing. The authors obtained an analytical solution for the flow stream function and its derivative quantities (velocity, vorticity, kinetic energy, enstrophy and palinstrophy). Numerical modeling of the flow evolution was carried out using the OpenFOAM software package based on incompressible model, as well as two inhouse implementations of CABARET and McCormack methods employing nearly incompressible formulation. Calculations were carried out on a sequence of nested meshes with 64², 128², 256², 512², 1024² cells for two characteristic (asymptotic) Reynolds numbers characterizing laminar and turbulent evolution of the flow, respectively. Simulations show that blow-up of the analytical solution takes place in both cases. The energy characteristics of the flow are discussed relying upon the energy curves as well as the dissipation rates. For the fine mesh, this quantity turns out to be several orders of magnitude less than its hydrodynamic (viscous) counterpart. Destruction of the regular flow structure is observed for any of the numerical methods, including at the late stages of laminar evolution, when numerically obtained distributions are close to analytics. It can be assumed that the prerequisite for the development of instability is the error accumulated during the calculation process. This error leads to unevenness in the distribution of vorticity and, as a consequence, to the variance vortex intensity and finally leads to chaotization of the flow. To study the processes of vorticity production, we used two integral vorticity-based quantities — integral enstrophy ($\zeta$) and palinstrophy $(P)$. The formulation of the problem with periodic boundary conditions allows us to establish a simple connection between these quantities. In addition, $\zeta$ can act as a measure of the eddy resolution of the numerical method, and palinstrophy determines the degree of production of small-scale vorticity.

The paper simulates a mixture of gases in a multi-stage micro-pump and evaluates its effectiveness at separating the components of the mixture. A device in the form of a long channel with a series of transverse plates is considered. A temperature difference between the sides of the plates induces a radiometric gas flow within the device, and the differences in masses of the gases lead to differences in flow velocities and to the separation of the mixture. Modeling is based on the numerical solution of the Boltzmann kinetic equation, for which a splitting scheme is used, i. e., the advection equation and the relaxation problem are solved separately in alternation. The calculation of the collision integral is performed using the conservative projection method. This method ensures the strict fulfillment of the laws of conservation of mass, momentum, and energy, as well as the important asymptotic property of the equality of the integral of the Maxwell function to zero. Explicit first-order and second-order TVD-schemes are used to solve the advection equation. The calculations were performed for a neon-argon mixture using a model of solid spheres with real molecular diameters and masses. Software has been developed to allow calculations on personal computers and cluster systems. The use of parallelization leads to faster computation and constant time per iteration for devices of different sizes, enabling the modeling of large particle systems. It was found that the value of mixture separation, i. e. the ratio of densities at the ends of the device linearly depends on the number of cascades in the device, which makes it possible to estimate separation for multicascade systems, computer modeling of which is impossible. Flows and distributions of gas inside the device during its operation were analyzed. It was demonstrated that devices of this kind with a sufficiently large number of plates are suitable for the separation of gas mixtures, given that they have no moving parts and are quite simple in manufacture and less subject to wear.

The possibilities of cellular automata simulation applied to herbs and dwarf shrubs are described. Basicprinciples of discrete description of the ontogenesis of plants on which the mathematical modeling based are presents. The review discusses the main research results obtained with the use of models that revealing the patterns of functioning of populations and communities. The CAMPUS model and the results of computer experiment to study the growth of two clones of lingonberry with different geometry of the shoots are described. The paper is dedicated to the works of the founder of the direction of prof. A. S. Komarov. A list of his major publications on this subject is given.

Modern approach to modernization of the experimental techniques involves design of mathematical models of the wind-tunnel, which are also referred to as Electronic of Digital Wind-Tunnels. They are meant to supplement experimental data with computational analysis. Using Electronic Wind-Tunnels is supposed to provide accurate information on aerodynamic performance of an aircraft basing on a set of experimental data, to obtain agreement between data from different test facilities and perform comparison between computational results for flight conditions and data with the presence of support system and test section.

Completing this task requires some preliminary research, which involves extensive wind-tunnel testing as well as RANS-based computational research with the use of supercomputer technologies. At different stages of computational investigation one may have to model not only the aircraft itself but also the wind-tunnel test section and the model support system. Modelling such complex geometries will inevitably result in quite complex vertical and separated flows one will have to simulate. Another problem is that boundary layer transition is often present in wind-tunnel testing due to quite small model scales and therefore low Reynolds numbers.

In the current article the first stage of the Electronic Wind-Tunnel design program is covered. This stage involves computational investigation of aerodynamic characteristics of the generic flying-wing UAV model previously tested in TsAGI T-102 wind-tunnel. Since this stage is preliminary the model was simulated without taking test-section and support system geometry into account. The boundary layer was considered to be fully turbulent.

For the current research FlowVision computational code was used because of its automatic grid generation feature and stability of the solver when simulating complex flows. A two-equation k–ε turbulence model was used with special wall functions designed to properly capture flow separation. Computed lift force and drag force coefficients for different angles-of-attack were compared to the experimental data.

We consider an application of the Message Passing Interface (MPI) technology for parallelization of the program code which solves equation of the linear elasticity theory. The solution of this equation describes the propagation of elastic waves in demormable rigid bodies. The solution of such direct problem of seismic wave propagation is of interest in seismics and geophysics. Our implementation of solver uses grid-characteristic method to make simulations. We consider technique to reduce time of communication between MPI processes during the simulation. This is important when it is necessary to conduct modeling in complex problem formulations, and still maintain the high level of parallelism effectiveness, even when thousands of processes are used. A solution of the problem of effective communication is extremely important when several computational grids with arbirtrary geometry of contacts between them are used in the calculation. The complexity of this task increases if an independent distribution of the grid nodes between processes is allowed. In this paper, a generalized approach is developed for processing contact conditions in terms of nodes reinterpolation from a given section of one grid to a certain area of the second grid. An efficient way of parallelization and establishing effective interprocess communications is proposed. For provided example problems we provide wave fileds and seismograms for both 2D and 3D formulations. It is shown that the algorithm can be realized both on Cartesian and on structured (curvilinear) computational grids. The considered statements demonstrate the possibility of carrying out calculations taking into account the surface topographies and curvilinear geometry of curvilinear contacts between the geological layers. Application of curvilinear grids allows to obtain more accurate results than when calculating only using Cartesian grids. The resulting parallelization efficiency is almost 100% up to 4096 processes (we used 128 processes as a basis to find efficiency). With number of processes larger than 4096, an expected gradual decrease in efficiency is observed. The rate of decline is not great, so at 16384 processes the parallelization efficiency remains at 80%.

Ligand protected metal nanoclusters (NCs) have gained much attention due to their unique physicochemical properties and potential applications in material science. Noble metal NCs protected with thiolate ligands have been of interest because of their long-term stability. The detailed structures of most of the ligandstabilized metal NCs remain unknown due to the absence of crystal structure data for them. Theoretical calculations using quantum chemistry techniques appear as one of the most promising tools for determining the structure and electronic properties of NCs. That is why finding a cost-effective strategy for calculations is such an important and challenging task. In this work, we compare the performance of different theoretical methods of geometry optimization and absorption spectra calculation for silver-thiolate complexes. We show that second order Moller–Plesset perturbation theory reproduces nicely the geometries obtained at a higher level of theory, in particular, with RI-CC2 method. We compare the absorption spectra of silver-thiolate complexes simulated with different methods: EOM-CCSD, RI-CC2, ADC(2) and TDDFT. We show that the absorption spectra calculated with the ADC(2) method are consistent with the spectra obtained with the EOM-CCSD and RI-CC2 methods. CAM-B3LYP functional fails to reproduce the absorption spectra of the silver-thiolate complexes. However, M062X global hybrid meta-GGA functional seems to be a nice compromise regarding its low computational costs. In our previous study, we have already demonstrated that M062X functional shows good accuracy as compared to ADC(2) ab initio method predicting the excitation spectra of silver nanocluster complexes with nucleobases.

The mathematical model, finite-difference schemes and algorithms for computation of transient thermoand hydrodynamic processes involved in commissioning the unified system including the oil producing well, electrical submersible pump and fractured-porous reservoir with bottom water are developed. These models are implemented in the computer package to simulate transient processes with simultaneous visualization of their results along with computations. An important feature of the package Oil-RWP is its interaction with the special external program GCS which simulates the work of the surface electric control station and data exchange between these two programs. The package Oil-RWP sends telemetry data and current parameters of the operating submersible unit to the program module GCS (direct coupling). The station controller analyzes incoming data and generates the required control parameters for the submersible pump. These parameters are sent to Oil-RWP (feedback). Such an approach allows us to consider the developed software as the “Intellectual Well System”.

Some principal results of the simulations can be briefly presented as follows. The transient time between inaction and quasi-steady operation of the producing well depends on the well stream watering, filtration and capacitive parameters of oil reservoir, physical-chemical properties of phases and technical characteristics of the submersible unit. For the large time solution of the nonstationary equations governing the nonsteady processes is practically identical to the inverse quasi-stationary problem solution with the same initial data. The developed software package is an effective tool for analysis, forecast and optimization of the exploiting parameters of the unified oil-producing complex during its commissioning into the operating regime.