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A model of combustion of premixed mixture of gases with one global chemical reaction is considered, the model includes equations of the second order for temperature of mixture and concentrations of fuel and oxidizer, and the right-hand sides of these equations contain the reaction rate function. This function depends on five unknown parameters of the global reaction and serves as approximation to multistep reaction mechanism. The model is reduced, after replacement of variables, to one equation of the second order for temperature of mixture that transforms to a first-order equation for temperature derivative depending on temperature that contains a parameter of flame propagation velocity. Thus, for computing the parameter of burning velocity, one has to solve Dirichlet problem for first-order equation, and after that a model dependence of burning velocity on mixture equivalence ratio at specified reaction rate parameters will be obtained. Given the experimental data of dependence of burning velocity on mixture equivalence ratio, the problem of optimal selection of reaction rate parameters is stated, based on minimization of the mean square deviation of model values of burning velocity on experimental ones. The aim of our study is analysis of uniqueness of this problem solution. To this end, we apply computational experiment during which the problem of global search of optima is solved using multistart of gradient descent. The computational experiment clarifies that the inverse problem in this statement is underdetermined, and every time, when running gradient descent from a selected starting point, it converges to a new limit point. The structure of the set of limit points in the five-dimensional space is analyzed, and it is shown that this set can be described with three linear equations. Therefore, it might be incorrect to tabulate all five parameters of reaction rate based on just one match criterion between model and experimental data of flame propagation velocity. The conclusion of our study is that in order to tabulate reaction rate parameters correctly, it is necessary to specify the values of two of them, based on additional optimality criteria.

The work is devoted to the construction of efficient and applicable to real tasks first-order methods of convex optimization, that is, using only values of the target function and its derivatives. Construction uses OGMG, fast gradient method which is optimal by complexity, but requires to know the Lipschitz constant for gradient and the strong convexity constant to determine the number of steps and step length. This requirement makes practical usage very hard. An adaptive on the constant for strong convexity algorithm ACGM is proposed, based on restarts of the OGM-G with update of the strong convexity constant estimate, and an adaptive on the Lipschitz constant for gradient ALGM, in which the use of OGM-G restarts is supplemented by the selection of the Lipschitz constant with verification of the smoothness conditions used in the universal gradient descent method. This eliminates the disadvantages of the original method associated with the need to know these constants, which makes practical usage possible. Optimality of estimates for the complexity of the constructed algorithms is proved. To verify the results obtained, experiments on model functions and real tasks from machine learning are carried out.

The article is devoted to solving ill-posed problems of mathematical physics for elliptic and parabolic equations, such as the Cauchy problem for the Helmholtz equation and the retrospective Cauchy problem for the heat equation with constant coefficients. These problems are reduced to problems of convex optimization in Hilbert space. The gradients of the corresponding functionals are calculated approximately by solving two well-posed problems. A new method is proposed for solving the optimization problems under study, it is component-by-component descent in the basis of eigenfunctions of a self-adjoint operator associated with the problem. If it was possible to calculate the gradient exactly, this method would give an arbitrarily exact solution of the problem, depending on the number of considered elements of the basis. In real cases, the inaccuracy of calculations leads to a violation of monotonicity, which requires the use of restarts and limits the achievable quality. The paper presents the results of experiments confirming the effectiveness of the constructed method. It is determined that the new approach is superior to approaches based on the use of gradient optimization methods: it allows to achieve better quality of solution with significantly less computational resources. It is assumed that the constructed method can be generalized to other problems.

An algorithm is proposed to identify parameters of a 2D vortex structure used on information about the flow velocity at a finite (small) set of reference points. The approach is based on using a set of point vortices as a model system and minimizing a functional that compares the model and known sets of velocity vectors in the space of model parameters. For numerical implementation, the method of gradient descent with step size control, approximation of derivatives by finite differences, and the analytical expression of the velocity field induced by the point vortex model are used. An experimental analysis of the operation of the algorithm on test flows is carried out: one and a system of several point vortices, a Rankine vortex, and a Lamb dipole. According to the velocity fields of test flows, the velocity vectors utilized for identification were arranged in a randomly distributed set of reference points (from 3 to 200 pieces). Using the computations, it was determined that: the algorithm converges to the minimum from a wide range of initial approximations; the algorithm converges in all cases when the reference points are located in areas where the streamlines of the test and model systems are topologically equivalent; if the streamlines of the systems are not topologically equivalent, then the percentage of successful calculations decreases, but convergence can also take place; when the method converges, the coordinates of the vortices of the model system are close to the centers of the vortices of the test configurations, and in many cases, the values of their circulations also; con-vergence depends more on location than on the number of vectors used for identification. The results of the study allow us to recommend the proposed algorithm for identifying 2D vortex structures whose streamlines are topologically close to systems of point vortices.

The study of the structural characteristics of composites and nanostructures is of fundamental importance in materials science. Theoretical and numerical modeling and simulation of the mechanical properties of nanostructures is the main tool that allows for complex studies that are difficult to conduct only experimentally. One example of nanostructures considered in this work are carbon nanotubes (CNTs), which have good thermal and electrical properties, as well as low density and high Young’s modulus, making them the most suitable reinforcement element for composites, for potential applications in aerospace, automotive, metallurgical and biomedical industries. In this review, we reviewed the modeling methods, mechanical properties, and applications of CNT-reinforced metal matrix composites. Some modeling methods applicable in the study of composites with polymer and metal matrices are also considered. Methods such as the gradient descent method, the Monte Carlo method, methods of molecular statics and molecular dynamics are considered. Molecular dynamics simulations have been shown to be excellent for creating various composite material systems and studying the properties of metal matrix composites reinforced with carbon nanomaterials under various conditions. This paper briefly presents the most commonly used potentials that describe the interactions of composite modeling systems. The correct choice of interaction potentials between parts of composites directly affects the description of the phenomenon being studied. The dependence of the mechanical properties of composites on the volume fraction of the diameter, orientation, and number of CNTs is detailed and discussed. It has been shown that the volume fraction of carbon nanotubes has a significant effect on the tensile strength and Young’s modulus. The CNT diameter has a greater impact on the tensile strength than on the elastic modulus. An example of works is also given in which the effect of CNT length on the mechanical properties of composites is studied. In conclusion, we offer perspectives on the direction of development of molecular dynamics modeling in relation to metal matrix composites reinforced with carbon nanomaterials.

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.

The article is devoted to first-order adaptive methods for optimization problems with relatively strongly convex functionals. The concept of relatively strong convexity significantly extends the classical concept of convexity by replacing the Euclidean norm in the definition by the distance in a more general sense (more precisely, by Bregman’s divergence). An important feature of the considered classes of problems is the reduced requirements concerting the level of smoothness of objective functionals. More precisely, we consider relatively smooth and relatively Lipschitz-continuous objective functionals, which allows us to apply the proposed techniques for solving many applied problems, such as the intersection of the ellipsoids problem (IEP), the Support Vector Machine (SVM) for a binary classification problem, etc. If the objective functional is convex, the condition of relatively strong convexity can be satisfied using the problem regularization. In this work, we propose adaptive gradient-type methods for optimization problems with relatively strongly convex and relatively Lipschitzcontinuous functionals for the first time. Further, we propose universal methods for relatively strongly convex optimization problems. This technique is based on introducing an artificial inaccuracy into the optimization model, so the proposed methods can be applied both to the case of relatively smooth and relatively Lipschitz-continuous functionals. Additionally, we demonstrate the optimality of the proposed universal gradient-type methods up to the multiplication by a constant for both classes of relatively strongly convex problems. Also, we show how to apply the technique of restarts of the mirror descent algorithm to solve relatively Lipschitz-continuous optimization problems. Moreover, we prove the optimal estimate of the rate of convergence of such a technique. Also, we present the results of numerical experiments to compare the performance of the proposed methods.

In the first part of the paper we present convergence analysis of AGMsDR method on a new class of functions — in general non-convex with $M$-Lipschitz-continuous gradients that satisfy Polyak – Lojasiewicz condition. Method does not need the value of $\mu^{PL}>0$ in the condition and converges linearly with a scale factor $\left(1 - \frac{\mu^{PL}}{M}\right)$. It was previously proved that method converges as $O\left(\frac1{k^2}\right)$ if a function is convex and has $M$-Lipschitz-continuous gradient and converges linearly with a~scale factor $\left(1 - \sqrt{\frac{\mu^{SC}}{M}}\right)$ if the value of strong convexity parameter $\mu^{SC}>0$ is known. The novelty is that one can save linear convergence if $\frac{\mu^{PL}}{\mu^{SC}}$ is not known, but without square root in the scale factor.

The second part presents modification of AGMsDR method for solving problems that allow alternating minimization (Alternating AGMsDR). The similar results are proved.

As the result, we present adaptive accelerated methods that converge as $O\left(\min\left\lbrace\frac{M}{k^2},\,\left(1-{\frac{\mu^{PL}}{M}}\right)^{(k-1)}\right\rbrace\right)$ on a class of convex functions with $M$-Lipschitz-continuous gradient that satisfy Polyak – Lojasiewicz condition. Algorithms do not need values of $M$ and $\mu^{PL}$. If Polyak – Lojasiewicz condition does not hold, the convergence is $O\left(\frac1{k^2}\right)$, but no tuning needed.

We also consider the adaptive catalyst envelope of non-accelerated gradient methods. The envelope allows acceleration up to $O\left(\frac1{k^2}\right)$. We present numerical comparison of non-accelerated adaptive gradient descent which is accelerated using adaptive catalyst envelope with AGMsDR, Alternating AGMsDR, APDAGD (Adaptive Primal-Dual Accelerated Gradient Descent) and Sinkhorn's algorithm on the problem dual to the optimal transport problem.

Conducted experiments show faster convergence of alternating AGMsDR in comparison with described catalyst approach and AGMsDR, despite the same asymptotic rate $O\left(\frac1{k^2}\right)$. Such behavior can be explained by linear convergence of AGMsDR method and was tested on quadratic functions. Alternating AGMsDR demonstrated better performance in comparison with AGMsDR.