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The paper considers mathematical modeling of layered Benard–Marangoni convection of a viscous incompressible fluid. The fluid moves in an infinitely extended layer. The Oberbeck–Boussinesq system describing layered Benard–Marangoni convection is overdetermined, since the vertical velocity is zero identically. We have a system of five equations to calculate two components of the velocity vector, temperature and pressure (three equations of impulse conservation, the incompressibility equation and the heat equation). A class of exact solutions is proposed for the solvability of the Oberbeck–Boussinesq system. The structure of the proposed solution is such that the incompressibility equation is satisfied identically. Thus, it is possible to eliminate the «extra» equation. The emphasis is on the study of heat exchange on the free layer boundary, which is considered rigid. In the description of thermocapillary convective motion, heat exchange is set according to the Newton’s law of cooling. The application of this heat distribution law leads to the third-kind initial-boundary value problem. It is shown that within the presented class of exact solutions to the Oberbeck–Boussinesq equations the overdetermined initial-boundary value problem is reduced to the Sturm–Liouville problem. Consequently, the hydrodynamic fields are expressed using trigonometric functions (the Fourier basis). A transcendental equation is obtained to determine the eigenvalues of the problem. This equation is solved numerically. The numerical analysis of the solutions of the system of evolutionary and gradient equations describing fluid flow is executed. Hydrodynamic fields are analyzed by a computational experiment. The existence of counterflows in the fluid layer is shown in the study of the boundary value problem. The existence of counterflows is equivalent to the presence of stagnation points in the fluid, and this testifies to the existence of a local extremum of the kinetic energy of the fluid. It has been established that each velocity component cannot have more than one zero value. Thus, the fluid flow is separated into two zones. The tangential stresses have different signs in these zones. Moreover, there is a fluid layer thickness at which the tangential stresses at the liquid layer equal to zero on the lower boundary. This physical effect is possible only for Newtonian fluids. The temperature and pressure fields have the same properties as velocities. All the nonstationary solutions approach the steady state in this case.

In the paper, it is represented a linearization method for the stress-strain curves of nonlinearly deformable beams and circular plates in order to generalize the pure bending vibration equations. It is considered composite, on average isotropic prismatic beams of a constant rectangular cross-section and circular plates of a constant thickness made of nonlinearly elastic materials. The technique consists in determining the approximate Young’s moduli from the initial stress-strain state of beam and plate subjected to the action of the bending moment.

The paper proposes two criteria for linearization: the equality of the specific potential energy of deformation and the minimization of the standard deviation in the state equation approximation. The method allows obtaining in the closed form the estimated value of the natural frequencies of layered and structurally heterogeneous, on average isotropic nonlinearly elastic beams and circular plates. This makes it possible to significantly reduce the resources in the vibration analysis and modeling of these structural elements. In addition, the paper shows that the proposed linearization criteria allow to estimate the natural frequencies with the same accuracy.

Since in the general case even isotropic materials exhibit different resistance to tension and compression, it is considered the piecewise-linear Prandtl’s diagrams with proportionality limits and tangential Young’s moduli that differ under tension and compression as the stress-strain curves of the composite material components. As parameters of the stress-strain curve, it is considered the effective Voigt’s characteristics (under the hypothesis of strain homogeneity) for a longitudinally layered material structure; the effective Reuss’ characteristics (under the hypothesis of strain homogeneity) for a transversely layered beam and an axially laminated plate. In addition, the effective Young’s moduli and the proportionality limits, obtained by the author’s homogenization method, are given for a structurally heterogeneous, on average isotropic material. As an example, it is calculated the natural frequencies of two-phase beams depending on the component concentrations.

Seismic survey process is the common method of prospecting and exploration of deposits: oil and natural gas. Invented at the beginning of the XX century, it has received significant development and is currently used by almost all service oil companies. Its main advantages are the acceptable cost of fieldwork (in comparison with drilling wells) and the accuracy of estimating the characteristics of the subsurface area. However, with the discovery of non-traditional deposits (for example, the Arctic shelf, the Bazhenov Formation), the task of improving existing and creating new seismic data processing technologies became important. Significant development in this direction is possible with the use of numerical simulation of the propagation of seismic waves in realistic models of the geological medium, since it is possible to specify an arbitrary internal structure of the medium with subsequent evaluation of the synthetic signal-response.

The present work is devoted to the study of spatial dynamic processes occurring in geological medium containing fractured inclusions in the process of seismic exploration. The authors constructed a three-dimensional model of a layered massif containing a layer of fluid-saturated cracks, which makes it possible to estimate the signal-response when the structure of the inhomogeneous inclusion is varied. To describe physical processes, we use a system of equations for a linearly elastic body in partial derivatives of the second order, which is solved numerically by a grid-characteristic method on hexahedral grid. In this case, the crack planes are identified at the stage of constructing the grid, and further an additional correction is used to ensure a correct seismic response for the model parameters typical for geological media.

In the paper, three-component area seismograms with a common explosion point were obtained. On their basis, the effect of the structure of a fractured medium on the anisotropy of the seismic response recorded on the day surface at a different distance from the source was estimated. It is established that the kinematic characteristics of the signal remain constant, while the dynamic characteristics for ordered and disordered models can differ by tens of percents.

We consider one of the problems of transport modelling — searching the equilibrium distribution of traffic flows in the network. We use the classic Beckman’s model to describe time costs and flow distribution in the network represented by directed graph. Meanwhile agents’ behavior is not completely rational, what is described by the introduction of Markov logit dynamics: any driver selects a route randomly according to the Gibbs’ distribution taking into account current time costs on the edges of the graph. Thus, the problem is reduced to searching of the stationary distribution for this dynamics which is a stochastic Nash – Wardrope equilibrium in the corresponding population congestion game in the transport network. Since the game is potential, this problem is equivalent to the problem of minimization of some functional over flows distribution. The stochasticity is reflected in the appearance of the entropy regularization, in contrast to non-stochastic case. The dual problem is constructed to obtain a solution of the optimization problem. The universal primal-dual gradient method is applied. A major specificity of this method lies in an adaptive adjustment to the local smoothness of the problem, what is most important in case of the complex structure of the objective function and an inability to obtain a prior smoothness bound with acceptable accuracy. Such a situation occurs in the considered problem since the properties of the function strongly depend on the transport graph, on which we do not impose strong restrictions. The article describes the algorithm including the numerical differentiation for calculation of the objective function value and gradient. In addition, the paper represents a theoretical estimate of time complexity of the algorithm and the results of numerical experiments conducted on a small American town.

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 paper considers the problem of stationary mixed convection and heat transfer of a viscous heatconducting fluid in a plane square lid-driven cavity. The hot top cover of the cavity has any temperature $T_\mathrm{H}$ and cold bottom wall has temperature $T_\mathrm{0} (T_\mathrm{H} > T_\mathrm{0})$, whereas in contrast the side walls are insulated. The fact that the fluid density can take arbitrary values depending on the amount of overheating of the cavity cover is a feature of the problem. The mathematical formulation includes the Navier–Stokes equations in the ’velocity–pressure’ variables and the heat balance equation which take into account the incompressibility of the fluid flow and the influence of volumetric buoyancy force. The difference approximation of the original differential equations has been performed by the control volume method. Numerical solutions of the problem have been obtained on the $501 \times 501$ grid for the following values of similarity parameters: Prandtl number Pr = 0.70; Reynolds number Re = 100 and 1000; Richardson number Ri = 0.1, 1, and 10; and the relative cover overheating $(T_\mathrm{H}-T_\mathrm{0})/T_\mathrm{0} = 0, 1, 2, 3$. Detailed flow patterns in the form of streamlines and isotherms of relative overheating of the fluid flow are given in the work. It is shown that the increase in the value of the Richardson number (the increase in the influence of buoyancy force) leads to a fundamental change in the structure of the liquid stream. It is also found out that taking into account the variability of the liquid density leads to weakening of the influence of Ri growth on the transformation of the flow structure. The change in density in a closed volume is the cause of this weakening, since it always leads to the existence of zones with negative buoyancy in the presence of a volumetric force. As a consequence, the competition of positive and negative volumetric forces leads in general to weakening of the buoyancy effect. The behaviors of heat exchange coefficient (Nusselt number) and coefficient of friction along the bottom wall of the cavity depending on the parameters of the problem are also analyzed. It is revealed that the greater the values of the Richardson number are, the greater, ceteris paribus, the influence of density variation on these coefficients is.

In this work we have developed a new efficient program for the numerical simulation of 3D global chemical transport on an adaptive finite-difference grid which allows us to concentrate grid points in the regions where flow variables sharply change and coarsen the grid in the regions of their smooth behavior, which significantly minimizes the grid size. We represent the adaptive grid with a combination of several dynamic (tree, linked list) and static (array) data structures. The dynamic data structures are used for a grid reconstruction, and the calculations of the flow variables are based on the static data structures. The introduction of the static data structures allows us to speed up the program by a factor of 2 in comparison with the conventional approach to the grid representation with only dynamic data structures.

We wrote and tested our program on a computer with 6 CPU cores. Using the computer microarchitecture simulator gem5, we estimated the scalability property of the program on a significantly greater number of cores (up to 32), using several models of a computer system with the design “computational cores – cache – main memory”. It has been shown that the microarchitecture of a computer system has a significant impact on the scalability property, i.e. the same program demonstrates different efficiency on different computer microarchitectures. For example, we have a speedup of 14.2 on a processor with 32 cores and 2 cache levels, but we have a speedup of 22.2 on a processor with 32 cores and 3 cache levels. The execution time of a program on a computer model in gem5 is 104–105 times greater than the execution time of the same program on a real computer and equals 1.5 hours for the most complex model.

Also in this work we describe how to configure gem5 and how to perform simulations with gem5 in the most optimal way.

The article considers a mathematical model of decomposition of a complex product into assembly units. This is an important engineering problem, which affects the organization of discrete production and its operational management. A review of modern approaches to mathematical modeling and automated computer-aided of decompositions is given. In them, graphs, networks, matrices, etc. serve as mathematical models of structures of technical systems. These models describe the mechanical structure as a binary relation on a set of system elements. The geometrical coordination and integrity of machines and mechanical devices during the manufacturing process is achieved by means of basing. In general, basing can be performed on several elements simultaneously. Therefore, it represents a variable arity relation, which can not be correctly described in terms of binary mathematical structures. A new hypergraph model of mechanical structure of technical system is described. This model allows to give an adequate formalization of assembly operations and processes. Assembly operations which are carried out by two working bodies and consist in realization of mechanical connections are considered. Such operations are called coherent and sequential. This is the prevailing type of operations in modern industrial practice. It is shown that the mathematical description of such operation is normal contraction of an edge of the hypergraph. A sequence of contractions transforming the hypergraph into a point is a mathematical model of the assembly process. Two important theorems on the properties of contractible hypergraphs and their subgraphs proved by the author are presented. The concept of $s$-hypergraphs is introduced. $S$-hypergraphs are the correct mathematical models of mechanical structures of any assembled technical systems. Decomposition of a product into assembly units is defined as cutting of an $s$-hypergraph into $s$-subgraphs. The cutting problem is described in terms of discrete mathematical programming. Mathematical models of structural, topological and technological constraints are obtained. The objective functions are proposed that formalize the optimal choice of design solutions in various situations. The developed mathematical model of product decomposition is flexible and open. It allows for extensions that take into account the characteristics of the product and its production.

A mathematical model describing the irreversible processes of polarization and deformation of polycrystalline ferroelectrics in external electric and mechanical fields of high intensity is presented, as a result of which the internal structure changes and the properties of the material change. Irreversible phenomena are modeled in a three-dimensional setting for the case of simultaneous action of an electric field and mechanical stresses. The object of the research is a representative volume in which the residual phenomena in the form of the induced and irreversible parts of the polarization vector and the strain tensor are investigated. The main task of modeling is to construct constitutive relations connecting the polarization vector and strain tensor, on the one hand, and the electric field vector and mechanical stress tensor, on the other hand. A general case is considered when the direction of the electric field may not coincide with any of the main directions of the tensor of mechanical stresses. For reversible components, the constitutive relations are constructed in the form of linear tensor equations, in which the modules of elasticity and dielectric permeability depend on the residual strain, and the piezoelectric modules depend on the residual polarization. The constitutive relations for irreversible parts are constructed in several stages. First, an auxiliary model was constructed for the ideal or unhysteretic case, when all vectors of spontaneous polarization can rotate in the fields of external forces without mutual influence on each other. A numerical method is proposed for calculating the resulting values of the maximum possible polarization and deformation values of an ideal case in the form of surface integrals over the unit sphere with the distribution density obtained from the statistical Boltzmann law. After that the estimates of the energy costs required for breaking down the mechanisms holding the domain walls are made, and the work of external fields in real and ideal cases is calculated. On the basis of this, the energy balance was derived and the constitutive relations for irreversible components in the form of equations in differentials were obtained. A scheme for the numerical solution of these equations has been developed to determine the current values of the irreversible required characteristics in the given electrical and mechanical fields. For cyclic loads, dielectric, deformation and piezoelectric hysteresis curves are plotted.

The developed model can be implanted into a finite element complex for calculating inhomogeneous residual polarization and deformation fields with subsequent determination of the physical modules of inhomogeneously polarized ceramics as a locally anisotropic body.