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In the paper we construct the adjoint problem for the explicit and implicit parabolic quazi-linear grid boundary-value problems with one spatial variable; the coefficients of the problems depend on the solution at the same time and earlier times. Dependence on the history of the solution is via the state vector; its evolution is described by the differential equation. Many models of diffusion mass transport are reduced to such boundary-value problems. Having solutions to the direct and adjoint problems, one can obtain the exact value of the gradient of a functional in the space of parameters the problem also depends on. We present solving algorithms, including the parallel one.

Mathematical simulation of natural convection and surface radiation in a square air enclosure having isothermal vertical walls with a local heat source of constant temperature has been carried out. Mathematical model has been formulated on the basis of the dimensionless variables such as stream function, vorticity and temperature by using the Boussinesq approximation and diathermancy of air. Distributions of streamlines and isotherms reflecting an effect of Rayleigh number $ 10^3 \leqslant Ra \leqslant 10^6 $, surface emissivity $0 \leqslant ε < 1$, ratio between the length of heat source and the size of enclosure $0.2 \leqslant l/L \leqslant 0.6$ and dimensionless time $0 \leqslant τ \leqslant 100$ on fluid flow and heat transfer have been obtained. Correlations for the average heat transfer coefficient in dependence on $Ra$, $ε$ and $l/L$ have been ascertained.

We investigate machine learning methods with a certain kind of decision rule. In particular, inverse-distance method of interpolation, method of interpolation by radial basis functions, the method of multidimensional interpolation and approximation, based on the theory of random functions, the last method of interpolation is kriging. This paper shows a method of rapid retraining “model” when adding new data to the existing ones. The term “model” means interpolating or approximating function constructed from the training data. This approach reduces the computational complexity of constructing an updated “model” from $O(n^3)$ to $O(n^2)$. We also investigate the possibility of a rapid assessment of generalizing opportunities “model” on the training set using the method of cross-validation leave-one-out cross-validation, eliminating the major drawback of this approach — the necessity to build a new “model” for each element which is removed from the training set.

In this paper, we propose the unified procedure for the development and calibration of mathematical model for multilane urban road traffic flow. We use macroscopic approach, describing traffic flow with the system of second-order nonlinear hyperbolic equations (for traffic density and velocity). We close the resulting model with the equation of vehicle flow as a function of density, obtained empirically for each segment of road network using data from traffic detectors and vehicles’ GPS tracks. We verify the developed new model and calibration methods by using it to model segment of Moscows Ring Road.

This article explores a method of machine learning based on the theory of random functions. One of the main problems of this method is that decision rule of a model becomes more complicated as the number of training dataset examples increases. The decision rule of the model is the most probable realization of a random function and it's represented as a polynomial with the number of terms equal to the number of training examples. In this article we will show the quick way of the number of training dataset examples reduction and, accordingly, the complexity of the decision rule. Reducing the number of examples of training dataset is due to the search and removal of weak elements that have little effect on the final form of the decision function, and noise sampling elements. For each $(x_i,y_i)$-th element sample was introduced the concept of value, which is expressed by the deviation of the estimated value of the decision function of the model at the point $x_i$, built without the $i$-th element, from the true value $y_i$. Also we show the possibility of indirect using weak elements in the process of training model without increasing the number of terms in the decision function. At the experimental part of the article, we show how changed amount of data affects to the ability of the method of generalizing in the classification task.

The technique of simplification of mathematical model of a chemical reaction by reducing the number of steps of the reaction scheme, based on an analysis of sensitivity to changes in the objective function of the model parameters, is proposed. The reduced scheme of model reaction of formaldehyde oxidation is received. Functional characterizes the measure of proximity to the calculated values for the initial kinetic reaction scheme and the scheme resulting disturbance of its parameters. The advantage of this technique is the ability to analyze complex kinetic schemes and reduction of kinetic models to a size suitable for practical use. The results of computational experiments under different reaction conditions can be included in the functional and thus to receive the reduce scheme, which is consistent the detailed scheme for the desired range of conditions. Sensitivity analysis of the functional model allows to identify those parameters, which provide the largest (or smallest) the contribution to the result of the process simulation. The mathematical model can contain parameters, which change of values do not affect the qualitative and quantitative description of the process. The contribution of these parameters in the functional value won’t be of great importance. Thus it can be eliminated from consideration, which do not serve for modeling kinetic curves substances. The kinetic scheme of formaldehyde oxidation, the detailed mechanism which includes 25 stages and 15 substances, were investigated using this method. On the basis of the local and global sensitivity analysis, the most important stage of the process that affect the overall dynamics of the target concentrations of the reaction. The reduced scheme of model reaction of formaldehyde oxidation is received. This scheme also describes the behavior of the main substances, as detailed scheme, but has a much smaller number of reaction stages. The results of the comparative analysis of modeling of formaldehyde oxidation on detailed and reduced schemes are given. Computational aspects of the problems of chemical kinetics by Sobol’ global method an example of this reaction are specified. The comparison results are local, global and total sensitivity indices are given.

This article represents numerical simulation technique for determining effective spectral electromagnetic properties (effective electrical conductivity and relative dielectric permittivity) of saturated porous media. Information about these properties is vastly applied during the interpretation of petrophysical exploration data of boreholes and studying of rock core samples. The main feature of the present paper consists in the fact, that it involves three-dimensional saturated digital rock models, which were constructed based on the combined data considering microscopic structure of the porous media and the information about capillary equilibrium of oil-water mixture in pores. Data considering microscopic structure of the model are obtained by means of X-ray microscopic tomography. Information about distributions of saturating fluids is based on hydrodynamic simulations with density functional technique. In order to determine electromagnetic properties of the numerical model time-domain Fourier transform of Maxwell equations is considered. In low frequency approximation the problem can be reduced to solving elliptic equation for the distribution of complex electric potential. Finite difference approximation is based on discretization of the model with homogeneous isotropic orthogonal grid. This discretization implies that each computational cell contains exclusively one medium: water, oil or rock. In order to obtain suitable numerical model the distributions of saturating components is segmented. Such kind of modification enables avoiding usage of heterogeneous grids and disregards influence on the results of simulations of the additional techniques, required in order to determine properties of cells, filled with mixture of media. Corresponding system of differential equations is solved by means of biconjugate gradient stabilized method with multigrid preconditioner. Based on the results of complex electric potential computations average values of electrical conductivity and relative dielectric permittivity is calculated. For the sake of simplicity, this paper considers exclusively simulations with no spectral dependence of conductivities and permittivities of model components. The results of numerical simulations of spectral dependence of effective characteristics of heterogeneously saturated porous media (electrical conductivity and relative dielectric permittivity) in broad range of frequencies and multiple water saturations are represented in figures and table. Efficiency of the presented approach for determining spectral electrical properties of saturated rocks is discussed in conclusion.

Efficiency of production directly depends on quality of the management of technology which, in turn, relies on the accuracy and efficiency of the processing of control and measuring information. Development of the mathematical methods of research of the system communications and regularities of functioning and creation of the mathematical models taking into account structural features of object of researches, and also writing of the software products for realization of these methods are an actual task. Practice has shown that the list of parameters that take place in the study of complex object of modern production, ranging from a few dozen to several hundred names, and the degree of influence of each factor in the initial time is not clear. Before working for the direct determination of the model in these circumstances, it is impossible — the amount of the required information may be too great, and most of the work on the collection of this information will be done in vain due to the fact that the degree of influence on the optimization of most factors of the original list would be negligible. Therefore, a necessary step in determining a model of a complex object is to work to reduce the dimension of the factor space. Most industrial plants are hierarchical group processes and mass volume production, characterized by hundreds of factors. (For an example of realization of the mathematical methods and the approbation of the constructed models data of the Moldavian steel works were taken in a basis.) To investigate the systemic linkages and patterns of functioning of such complex objects are usually chosen several informative parameters, and carried out their sampling. In this article the sequence of coercion of the initial indices of the technological process of the smelting of steel to the look suitable for creation of a mathematical model for the purpose of prediction is described. The implementations of new types became also creation of a basis for development of the system of automated management of quality of the production. In the course of weak correlation the following stages are selected: collection and the analysis of the basic data, creation of the table the correlated of the parameters, abbreviation of factor space by means of the correlative pleiads and a method of weight factors. The received results allow to optimize process of creation of the model of multiple-factor process.

Mathematical simulation of unsteady natural convection and thermal surface radiation within a rotating square enclosure was performed. The considered domain of interest had two isothermal opposite walls subjected to constant low and high temperatures, while other walls are adiabatic. The walls were diffuse and gray. The considered cavity rotated with constant angular velocity relative to the axis that was perpendicular to the cavity and crossed the cavity in the center. Mathematical model, formulated in dimensionless transformed variables “stream function – vorticity” using the Boussinesq approximation and diathermic approach for the medium, was performed numerically using the finite difference method. The vorticity dispersion equation and energy equation were solved using locally one-dimensional Samarskii scheme. The diffusive terms were approximated by central differences, while the convective terms were approximated using monotonic Samarskii scheme. The difference equations were solved by the Thomas algorithm. The approximated Poisson equation for the stream function was solved by successive over-relaxation method. Optimal value of the relaxation parameter was found on the basis of computational experiments. Radiative heat transfer was analyzed using the net-radiation method in Poljak approach. The developed computational code was tested using the grid independence analysis and experimental and numerical results for the model problem.

Numerical analysis of unsteady natural convection and thermal surface radiation within the rotating enclosure was performed for the following parameters: Ra = 10³–10⁶, Ta = 0–10⁵, Pr = 0.7, ε = 0–0.9. All distributions were obtained for the twentieth complete revolution when one can find the periodic behavior of flow and heat transfer. As a result we revealed that at low angular velocity the convective flow can intensify but the following growth of angular velocity leads to suppression of the convective flow. The radiative Nusselt number changes weakly with the Taylor number.

The article presents a method for linearization the effective function of material instantaneous deformation in order to generalize the torsional vibration equation to the case of nonlinearly deformable rheologically active shafts. It is considered layered and structurally heterogeneous, on average isotropic shafts made of nonlinearly viscoelastic components. The technique consists in determining the approximate shear modulus by minimizing the root-mean-square deviation in approximation of the effective diagram of instantaneous deformation.

The method allows to estimate analytically values of natural frequencies of layered and structurally heterogeneous nonlinearly viscoelastic shaft. This makes it possible to significantly reduce resources in vibration analysis, as well as to track changes in values of natural frequencies with changing geometric, physico-mechanical and structural parameters of shafts, which is especially important at the initial stages of modeling and design. In addition, the paper shows that only a pronounced nonlinearity of the effective state equation has an effect on the natural frequencies, and in some cases the nonlinearity in determining the natural frequencies can be neglected.

As equations of state of the composite material components, the article considers the equations of nonlinear heredity with instantaneous deformation functions in the form of the Prandtl’s bilinear diagrams. To homogenize the state equations of layered shafts, it is applied the Voigt’s hypothesis on the homogeneity of deformations and the Reuss’ hypothesis on the homogeneity of stresses in the volume of a composite body. Using these assumptions, effective secant and tangential shear moduli, proportionality limits, as well as creep and relaxation kernels of longitudinal, axial and transversely layered shafts are obtained. In addition, it is obtained the indicated effective characteristics of a structurally heterogeneous, on average isotropic shaft using the homogenization method previously proposed by the authors, based on the determination of the material deformation parameters by the rule of a mixture for the Voigt’s and the Reuss’ state equations.