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A method and a complex of computer programs are developed for the numerical simulation of the polaron states excitation process in condensed media. A numerical study of the polaron states formation in water under the action of the ultraviolet range laser irradiation is carried out. Our approach allows to reproduce the experimental data of the hydrated electrons formation. A numerical scheme is presented for the solution of the respective system of nonlinear partial differential equations. Parallel implementation is based on the MPI technique. The numerical results are given in comparison with the experimental data and theoretical estimations.

The article contains the description of developed mathematical models of fractures which can be used for numerical solution of exploration seismology problems with use of grid-characteristic method on unstructured triangular and tetrahedral meshes. The base of developed models is the concept of infinitely thin fracture. This fracture is represented by contact boundary. Such approach significantly reduces the consumption of computer resources by the absence of the mesh definition inside of fracture necessity. By the other side it lets state the fracture discretely in integration domain, therefore one can observe qualitative new effects which are not available to observe by use of effective models of fractures, actively used in computational seismic.

The main target in the development of models have been getting the most accurate result. Developed models thet can receive the response close to the actual response of the existing fracture in geological environment. We considered fluid-filled fractures, glued and partially glued fractures, and also fractures with dynamical friction force. Fracture behavior determinated by the nature of condition on the border.

Empty fracture was represented as free boundary condition. This condition give us opportunity for total reflection of wave fronts from fracture. Fluid-filling provided the condition for sliding on the border. Under this condition, there was a passage of longitudinal and total reflection of converted waves. For the real fractures, which has unequal distance between the borders has been proposed the model of partially glued fracture. At different points of the fracture's boundary were sat different conditions. Almost the same effect is achieved by using a fracture model of dynamic friction condition. But its disadvantage is the inabillity to specify the proportion of fracture's glued area due to the friction factor can take values from zero to infinity. The model of partially glued fracture is devoid of this disadvantage.

The paper reviews the existing approaches to calculating the destruction of solids. The main attention is paid to algorithms using a unified approach to the calculation of deformation both for nondestructive and for the destroyed states of the material. The thermodynamic derivation of the unified rheological relationships taking into account the elastic, viscous and plastic properties of materials and describing the loss of the deformation resistance ability with the accumulation of microdamages is presented. It is shown that the mathematical model under consideration provides a continuous dependence of the solution on input parameters (parameters of the material medium, initial and boundary conditions, discretization parameters) with softening of the material.

Explicit and implicit non-matrix algorithms for calculating the evolution of deformation and fracture development are presented. Non-explicit schemes are implemented using iterations of the conjugate gradient method, with the calculation of each iteration exactly coinciding with the calculation of the time step for two-layer explicit schemes. So, the solution algorithms are very simple.

The results of solving typical problems of destruction of solid deformable bodies for slow (quasistatic) and fast (dynamic) deformation processes are presented. Based on the experience of calculations, recommendations are given for modeling the processes of destruction and ensuring the reliability of numerical solutions.

Solution of Dynamic Light Scattering problem makes it possible to determine particle size distribution (PSD) from the spectrum of the intensity of scattered light. As a result of experiment, an intensity curve is obtained. The experimentally obtained spectrum of intensity is compared with the theoretically expected spectrum, which is the Lorentzian line. The main task is to determine on the basis of these data the relative concentrations of particles of each class presented in the solution. The article presents a method for constructing and using a neural network trained on synthetic data to determine PSD in a solution in the range of 1–500 nm. The neural network has a fully connected layer of 60 neurons with the RELU activation function at the output, a layer of 45 neurons and the same activation function, a dropout layer and 2 layers with 15 and 1 neurons (network output). The article describes how the network has been trained and tested on synthetic and experimental data. On the synthetic data, the standard deviation metric (rmse) gave a value of 1.3157 nm. Experimental data were obtained for particle sizes of 200 nm, 400 nm and a solution with representatives of both sizes. The results of the neural network and the classical linear methods are compared. The disadvantages of the classical methods are that it is difficult to determine the degree of regularization: too much regularization leads to the particle size distribution curves are much smoothed out, and weak regularization gives oscillating curves and low reliability of the results. The paper shows that the neural network gives a good prediction for particles with a large size. For small sizes, the prediction is worse, but the error quickly decreases as the particle size increases.

The purpose of this work is to develop a universal computer program (solver) which solves kinetic Boltzmann equation for simulations of rarefied gas flows in complexly shaped devices. The structure of the solver is described in details. Its efficiency is demonstrated on an example of calculations of a modern many tubes Knudsen pump. The kinetic Boltzmann equation is solved by finite-difference method on discrete grid in spatial and velocity spaces. The differential advection operator is approximated by finite difference method. The calculation of the collision integral is based on the conservative projection method.

In the developed computational program the unstructured spatial mesh is generated using GMSH and may include prisms, tetrahedrons, hexahedrons and pyramids. The mesh is denser in areas of flow with large gradients of gas parameters. A three-dimensional velocity grid consists of cubic cells of equal volume.

A huge amount of calculations requires effective parallelization of the algorithm which is implemented in the program with the use of Message Passing Interface (MPI) technology. An information transfer from one node to another is implemented as a kind of boundary condition. As a result, every MPI node contains the information about only its part of the grid.

The main result of the work is presented in the graph of pressure difference in 2 reservoirs connected by a multitube Knudsen pump from Knudsen number. This characteristic of the Knudsen pump obtained by numerical methods shows the quality of the pump. Distributions of pressure, temperature and gas concentration in a steady state inside the pump and the reservoirs are presented as well.

The correctness of the solver is checked using two special test solutions of more simple boundary problems — test with temperature distribution between 2 planes with different temperatures and test with conservation of total gas mass.

The correctness of the obtained data for multitube Knudsen pump is checked using denser spatial and velocity grids, using more collisions in collision integral per time step.

The Arctic region contains large hydrocarbon deposits. The presence of different ice formations, such as icebergs, ice hummocks, ice fields, complicates the process of carrying out seismic works on the territory. The last of them, ice fields, bring multiple reflections, spreading all over the surface of ice, into seismogramms. These multiple reflections are necessary to be taken into account while analyzing the seismograms, and geologists should be able to exclude them in order to obtain the reflected waves from the lower geological layers, including hydrocarbon layers.

In this work, we solve the problem of the seismic waves spread in the heterogeneous medium. The systems of equations for the linear elastic medium and for the acoustic medium describe the geological layers. We present the detailed description of the numerical solution of these systems of equations with the help of the grid-characteristic method. The final 1D transfer equations are solved with the use of the Rusanov scheme of the third order of accuracy. In the work, we examine the way of multiple waves decrease in ice by establishing the source of impulse deep into the ice field on border with water. We present the results of computer modelling of the seismic waves spread in geological layers, where the seismic source of impulse is situated on the contact border between ice and water, and also with the seismic source of impulse on the surface of ice for the 3D case. The results of the numerical modelling are presented by wave fields, graphs of the velocity x-components and seismogramms for the two problem formulations. We carry out the analysis of influence of establishing the source of impulse on the border between ice and water on the decrease of the x-components of seismic wave velocities, on seismogramms and on wave fields. As a result, the model, where the seismic source of impulse is situated on the contact border between ice and water, makes worse the final result. The model with the source of impulse on the surface of ice demonstrates a decrease of the x-components of seismic wave velocities.

Inverse geophysical problems are difficult to solve due to their mathematically incorrect formulation and large computational complexity. Geophysical exploration in frontier areas is even more complicated due to the lack of reliable geological information. In this case, inversion methods that allow interpretation of several types of geophysical data together are recognized to be of major importance. This paper is dedicated to one of such inversion methods, which is based on minimization of the determinant of the Gram matrix for a set of model vectors. Within the framework of this approach, we minimize a nonlinear functional, which consists of squared norms of data residual of different types, the sum of stabilizing functionals and a term that measures the structural similarity between different model vectors. We apply this approach to seismic and electromagnetic synthetic data set. Specifically, we study joint inversion of acoustic pressure response together with controlled-source electrical field imposing structural constraints on resulting electrical conductivity and P-wave velocity distributions.

We start off this note with the problem formulation and present the numerical method for inverse problem. We implemented the conjugate-gradient algorithm for non-linear optimization. The efficiency of our approach is demonstrated in numerical experiments, in which the true 3D electrical conductivity model was assumed to be known, but the velocity model was constructed during inversion of seismic data. The true velocity model was based on a simplified geology structure of a marine prospect. Synthetic seismic data was used as an input for our minimization algorithm. The resulting velocity model not only fit to the data but also has structural similarity with the given conductivity model. Our tests have shown that optimally chosen weight of the Gramian term may improve resolution of the final models considerably.

We study the computational properties of a parametric class of finite-volume schemes with customizable dissipative properties with splitting by physical processes into Lagrangian, Eulerian, and the final stages (the hybrid large-particle method). The method has a second-order approximation in space and time on smooth solutions. The regularization of a numerical solution at the Lagrangian stage is performed by nonlinear correction of artificial viscosity. Regardless of the grid resolution, the artificial viscosity value tends to zero outside the zone of discontinuities and extremes in the solution. At Eulerian and final stages, primitive variables (density, velocity, and total energy) are first reconstructed by an additive combination of upwind and central approximations weighted by a flux limiter. Then numerical divergent fluxes are formed from them. In this case, discrete analogs of conservation laws are performed.

The analysis of dissipative properties of the method using known viscosity and flow limiters, as well as their linear combination, is performed. The resolution of the scheme and the quality of numerical solutions are demonstrated by examples of two-dimensional benchmarks: a gas flow around the step with Mach numbers 3, 10 and 20, the double Mach reflection of a strong shock wave, and the implosion problem. The influence of the scheme viscosity of the method on the numerical reproduction of a gases interface instability is studied. It is found that a decrease of the dissipation level in the implosion problem leads to the symmetric solution destruction and formation of a chaotic instability on the contact surface.

Numerical solutions are compared with the results of other authors obtained using higher-order approximation schemes: CABARET, HLLC (Harten Lax van Leer Contact), CFLFh (CFLF hybrid scheme), JT (centered scheme with limiter by Jiang and Tadmor), PPM (Piecewise Parabolic Method), WENO5 (weighted essentially non-oscillatory scheme), RKGD (Runge –Kutta Discontinuous Galerkin), hybrid weighted nonlinear schemes CCSSR-HW4 and CCSSR-HW6. The advantages of the hybrid large-particle method include extended possibilities for solving hyperbolic and mixed types of problems, a good ratio of dissipative and dispersive properties, a combination of algorithmic simplicity and high resolution in problems with complex shock-wave structure, both instability and vortex formation at interfaces.

One of the promising technologies for enhanced oil recovery in the development of unconventional oil reservoirs is the thermo-gas method. The method is based on the injection of an oxygen-containing mixture into the formation and its transformation into a highly efficient displacing agent miscible with the formation of oil due to spontaneous in-situ oxidative processes. In some cases, this method has great potential compared to other methods of enhanced oil recovery. This paper discusses some issues of the propagation of in-situ combustion waves. Depending on the parameters of the reservoir and the injected mixture, such waves can propagate in different modes. In this paper, only the direct-flow inverse propagation mode is considered. In this mode, the combustion wave propagates in the direction of the oxidant flow and the reaction front lags behind the heatwave, in which the substance (hydrocarbon fractions, porous skeleton, etc.) is heated to temperatures sufficient for the oxidation reaction to occur. The paper presents the results of an analytical study and numerical simulation of the structure of the inverse wave of in-situ combustion. in two-phase flow in a porous layer. Some simplifying assumptions about the thermal properties of fluid phases was accepted, which allow, on the one hand, to modify the in-situ combustion model observable for analysis, and with another is to convey the main features of this process. The solution of the “running wave” type is considered and the conditions of its implementation are specified. Selected two modes of reaction trailing front regime in-situ combustion waves: hydrodynamic and kinetic. Numerical simulation of the in-situ combustion wave propagation was carried out with using the thermohydrodynamical simulator developed for the numerical integration of non-isothermal multicomponent filtration flows accompanied by phase transitions and chemical reaction.

For a non-homogeneous model transport equation with source terms, the stability analysis of a linear hybrid scheme (a combination of upwind and central approximations) is performed. Stability conditions are obtained that depend on the hybridity parameter, the source intensity factor (the product of intensity per time step), and the weight coefficient of the linear combination of source power on the lower- and upper-time layer. In a nonlinear case for the non-equilibrium by velocities and temperatures equations of gas suspension motion, the linear stability analysis was confirmed by calculation. It is established that the maximum permissible Courant number of the hybrid large-particle method of the second order of accuracy in space and time with an implicit account of friction and heat exchange between gas and particles does not depend on the intensity factor of interface interactions, the grid spacing and the relaxation times of phases (K-stability). In the traditional case of an explicit method for calculating the source terms, when a dimensionless intensity factor greater than 10, there is a catastrophic (by several orders of magnitude) decrease in the maximum permissible Courant number, in which the calculated time step becomes unacceptably small.

On the basic ratios of Riemann’s problem in the equilibrium heterogeneous medium, we obtained an asymptotically exact self-similar solution of the problem of interaction of a shock wave with a layer of gas-suspension to which converge the numerical solution of two-velocity two-temperature dynamics of gassuspension when reducing the size of dispersed particles.

The dynamics of the shock wave in gas and its interaction with a limited gas suspension layer for different sizes of dispersed particles: 0.1, 2, and 20 ìm were studied. The problem is characterized by two discontinuities decay: reflected and refracted shock waves at the left boundary of the layer, reflected rarefaction wave, and a past shock wave at the right contact edge. The influence of relaxation processes (dimensionless phase relaxation times) to the flow of a gas suspension is discussed. For small particles, the times of equalization of the velocities and temperatures of the phases are small, and the relaxation zones are sub-grid. The numerical solution at characteristic points converges with relative accuracy $O \, (10^{-4})$ to self-similar solutions.