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Metal hydrides are an interesting class of chemical compounds that can reversibly bind a large amount of hydrogen and are, therefore, of interest for energy applications. Understanding the factors affecting the kinetics of hydride formation and decomposition is especially important. Features of the material, experimental setup and conditions affect the mathematical description of the processes, which can undergo significant changes during the processing of experimental data. The article proposes a general approach to numerical modeling of the formation and decomposition of metal hydrides and solving inverse problems of estimating material parameters from measurement data. The models are divided into two classes: diffusive ones, that take into account the gradient of hydrogen concentration in the metal lattice, and models with fast diffusion. The former are more complex and take the form of non-classical boundary value problems of parabolic type. A rather general approach to the grid solution of such problems is described. The second ones are solved relatively simply, but can change greatly when model assumptions change. Our experience in processing experimental data shows that a flexible software tool is needed; a tool that allows, on the one hand, building models from standard blocks, freely changing them if necessary, and, on the other hand, avoiding the implementation of routine algorithms. It also should be adapted for high-performance systems of different paradigms. These conditions are satisfied by the HIMICOS library presented in the paper, which has been tested on a large number of experimental data. It allows simulating the kinetics of formation and decomposition of metal hydrides, as well as related tasks, at three levels of abstraction. At the low level, the user defines the interface procedures, such as calculating the time layer based on the previous layer or the entire history, calculating the observed value and the independent variable from the task variables, comparing the curve with the reference. Special algorithms can be used for solving quite general parabolic-type boundary value problems with free boundaries and with various quasilinear (i.e., linear with respect to the derivative only) boundary conditions, as well as calculating the distance between the curves in different metric spaces and with different normalization. This is the middle level of abstraction. At the high level, it is enough to choose a ready tested model for a particular material and modify it in relation to the experimental conditions.

Our purpose is to study the spatio-temporal population wave behavior observed in the predator-prey system. It is assumed that predators move both directionally and randomly, and prey spread only diffusely. The model does not take into account demographic processes in the predator population; it’s total number is constant and is a parameter. The variables of the model are the prey and predator densities and the predator speed, which are connected by a system of three reaction – diffusion – advection equations. The system is considered on an annular range, that is the periodic conditions are set at the boundaries of the interval. We have studied the bifurcations of wave modes arising in the system when two parameters are changed — the total number of predators and their taxis acceleration coefficient.

The main research method is a numerical analysis. The spatial approximation of the problem in partial derivatives is performed by the finite difference method. Integration of the obtained system of ordinary differential equations in time is carried out by the Runge –Kutta method. The construction of the Poincare map, calculation of Lyapunov exponents, and Fourier analysis are used for a qualitative analysis of dynamic regimes.

It is shown that, population waves can arise as a result of existence of directional movement of predators. The population dynamics in the system changes qualitatively as the total predator number increases. А stationary homogeneous regime is stable at low value of parameter, then it is replaced by self-oscillations in the form of traveling waves. The waveform becomes more complicated as the bifurcation parameter increases; its complexity occurs due to an increase in the number of temporal vibrational modes. A large taxis acceleration coefficient leads to the possibility of a transition from multi-frequency to chaotic and hyperchaotic population waves. A stationary regime without preys becomes stable with a large number of predators.

The article is devoted to the construction and investigation of an averaged mathematical model of an aluminum-cobalt-molybdenum hydrocracking catalyst oxidative regeneration. The oxidative regeneration is an effective means of restoring the activity of the catalyst when its granules are coating with coke scurf.

The mathematical model of this process is a nonlinear system of ordinary differential equations, which includes kinetic equations for reagents’ concentrations and equations for changes in the temperature of the catalyst granule and the reaction mixture as a result of isothermal reactions and heat transfer between the gas and the catalyst layer. Due to the heterogeneity of the oxidative regeneration process, some of the equations differ from the standard kinetic ones and are based on empirical data. The article discusses the scheme of chemical interaction in the regeneration process, which the material balance equations are compiled on the basis of. It reflects the direct interaction of coke and oxygen, taking into account the degree of coverage of the coke granule with carbon-hydrogen and carbon-oxygen complexes, the release of carbon monoxide and carbon dioxide during combustion, as well as the release of oxygen and hydrogen inside the catalyst granule. The change of the radius and, consequently, the surface area of coke pellets is taken into account. The adequacy of the developed averaged model is confirmed by an analysis of the dynamics of the concentrations of substances and temperature.

The article presents a numerical experiment for a mathematical model of oxidative regeneration of an aluminum-cobalt-molybdenum hydrocracking catalyst. The experiment was carried out using the Kutta–Merson method. This method belongs to the methods of the Runge–Kutta family, but is designed to solve stiff systems of ordinary differential equations. The results of a computational experiment are visualized.

The paper presents the dynamics of the concentrations of substances involved in the oxidative regeneration process. A conclusion on the adequacy of the constructed mathematical model is drawn on the basis of the correspondence of the obtained results to physicochemical laws. The heating of the catalyst granule and the release of carbon monoxide with a change in the radius of the granule for various degrees of initial coking are analyzed. There are a description of the results.

In conclusion, the main results and examples of problems which can be solved using the developed mathematical model are noted.

In this paper, compared fundamentally different turbulence models for calculating a strongly swirling flow in an abrupt expanding pipe. This task is not only of great importance in practice, but also in theoretical terms. Because in such a flow a very complex anisotropic turbulence with recirculation zones arises and the study of the ongoing processes allows us to find an answer to many questions about turbulence. The flow under consideration has been well studied experimentally. Therefore, it is a very complex and interesting test problem for turbulence models. In the paper compared the numerical results of the one-parameter v_t-92 model, the SSG/LRR-RSMw2012 Reynolds stress method and the new two-fluid model. These models are very different from each other. Because the Boussinesq hypothesis is used in the one-parameter v_t-92 model, in the SSG/LRR-RSM-w2012 model, its own equation is written for each stress, and for the new two-fluid model, the basis is a completely different approach to turbulence. A feature of the approach to turbulence for the new two-fluid model is that it allows one to obtain a closed system of equations. Comparison of these models is carried out not only by the correspondence of their results with experimental data, but also by the computational resources expended on the numerical implementation of these models. Therefore, in this work, for all models, the same technique was used to numerically calculate the turbulent swirling flow at the Reynolds number $Re=3\cdot 10^4$ and the swirl parameter $S_w=0.6$. In the paper showed that the new two-fluid model is effective for the study of turbulent flows, because has good accuracy in describing complex anisotropic turbulent flows and is simple enough for numerical implementation.

Laser damage to transparent solids is a major limiting factor output power of laser systems. For laser rangefinders, the most likely destruction cause of elements of the optical system (lenses, mirrors) actually, as a rule, somewhat dusty, is not an optical breakdown as a result of avalanche, but such a thermal effect on the dust speck deposited on an element of the optical system (EOS), which leads to its ignition. It is the ignition of a speck of dust that initiates the process of EOS damage.

The corresponding model of this process leading to the ignition of a speck of dust takes into account the nonlinear Stefan –Boltzmann law of thermal radiation and the infinite thermal effect of periodic radiation on the EOS and the speck of dust. This model is described by a nonlinear system of differential equations for two functions: the EOS temperature and the dust particle temperature. It is proved that due to the accumulating effect of periodic thermal action, the process of reaching the dust speck ignition temperature occurs almost at any a priori possible changes in this process of the thermophysical parameters of the EOS and the dust speck, as well as the heat exchange coefficients between them and the surrounding air. Averaging these parameters over the variables related to both the volume and the surfaces of the dust speck and the EOS is correct under the natural constraints specified in the paper. The entire really significant spectrum of thermophysical parameters is covered thanks to the use of dimensionless units in the problem (including numerical results).

A thorough mathematical study of the corresponding nonlinear system of differential equations made it possible for the first time for the general case of thermophysical parameters and characteristics of the thermal effect of periodic laser radiation to find a formula for the value of the permissible radiation intensity that does not lead to the destruction of the EOS as a result of the ignition of a speck of dust deposited on the EOS. The theoretical value of the permissible intensity found in the general case in the special case of the data from the Grasse laser ranging station (south of France) almost matches that experimentally observed in the observatory.

In parallel with the solution of the main problem, we derive a formula for the power absorption coefficient of laser radiation by an EOS expressed in terms of four dimensionless parameters: the relative intensity of laser radiation, the relative illumination of the EOS, the relative heat transfer coefficient from the EOS to the surrounding air, and the relative steady-state temperature of the EOS.

The paper presents a physical and numerical analysis of the dynamics and radiation of explosion products formed during the Russian-American experiment in the ionosphere using an explosive generator based on hexogen (RDX) and trinitrotoluene (TNT). The main attention is paid to the radiation of the perturbed region and the dynamics of the products of explosion (PE). The detailed chemical composition of the explosion products is analyzed and the initial concentrations of the most important molecules capable of emitting in the infrared range of the spectrum are determined, and their radiative constants are given. The initial temperature of the explosion products and the adiabatic exponent are determined. The nature of the interpenetration of atoms and molecules of a highly rarefied ionosphere into a spherically expanding cloud of products is analyzed. An approximate mathematical model of the dynamics of explosion products under conditions of mixing rarefied ionospheric air with them has been developed and the main thermodynamic characteristics of the system have been calculated. It is shown that for a time of 0,3–3 sec there is a significant increase in the temperature of the scattering mixture as a result of its deceleration. In the problem under consideration the explosion products and the background gas are separated by a contact boundary. To solve this two-region gas dynamic problem a numerical algorithm based on the Lagrangian approach was developed. It was necessary to fulfill special conditions at the contact boundary during its movement in a stationary gas. In this case there are certain difficulties in describing the parameters of the explosion products near the contact boundary which is associated with a large difference in the size of the mass cells of the explosion products and the background due to a density difference of 13 orders of magnitude. To reduce the calculation time of this problem an irregular calculation grid was used in the area of explosion products. Calculations were performed with different adiabatic exponents. The most important result is temperature. It is in good agreement with the results obtained by the method that approximately takes into account interpenetration. The time behavior of the IR emission coefficients of active molecules in a wide range of the spectrum is obtained. This behavior is qualitatively consistent with experiments for the IR glow of flying explosion products.

This article is devoted to the development of an algorithm for trajectory control of a highly maneuverable four-wheeled robotic transport platform equipped with mecanum wheels, in order to organize its movement behind some moving object. The calculation of the kinematic ratios of this platform in a fixed coordinate system is presented, which is necessary to determine the angular velocities of the robot wheels depending on a given velocity vector. An algorithm has been developed for the robot to follow a mobile object on a plane without obstacles based on the use of a modified chase method using different types of control functions. The chase method consists in the fact that the velocity vector of the geometric center of the platform is co-directed with the vector connecting the geometric center of the platform and the moving object. Two types of control functions are implemented: piecewise and constant. The piecewise function means control with switching modes depending on the distance from the robot to the target. The main feature of the piecewise function is a smooth change in the robot’s speed. Also, the control functions are divided according to the nature of behavior when the robot approaches the target. When using one of the piecewise functions, the robot’s movement slows down when a certain distance between the robot and the target is reached and stops completely at a critical distance. Another type of behavior when approaching the target is to change the direction of the velocity vector to the opposite, if the distance between the platform and the object is the minimum allowable, which avoids collisions when the target moves in the direction of the robot. This type of behavior when approaching the goal is implemented for a piecewise and constant function. Numerical simulation of the robot control algorithm for various control functions in the task of chasing a target, where the target moves in a circle, is performed. The pseudocode of the control algorithm and control functions is presented. Graphs of the robot’s trajectory when moving behind the target, speed changes, changes in the angular velocities of the wheels from time to time for various control functions are shown.

Instrument of numerical-analytical modeling of characteristics of propagation of electromagnetic waves in chaotic space plasma with taking into account effects of gravitation is developed for interpretation of data of measurements of astrophysical precision instruments of new education. The task of propagation of waves in curved (Riemann’s) space is solved in Euclid’s space by introducing of the effective index of refraction of vacuum. The gravitational potential can be calculated for various model of distribution of mass of astrophysical objects and at solution of Poisson’s equation. As a result the effective index of refraction of vacuum can be evaluated. Approximate model of the effective index of refraction is suggested with condition that various objects additively contribute in total gravitational field. Calculation of the characteristics of electromagnetic waves in the gravitational field of astrophysical objects is performed by the approximation of geometrical optics with condition that spatial scales of index of refraction a lot more wavelength. Light differential equations in Euler’s form are formed the basis of numerical-analytical instrument of modeling of trajectory characteristic of waves. Chaotic inhomogeneities of space plasma are introduced by model of spatial correlation function of index of refraction. Calculations of refraction scattering of waves are performed by the approximation of geometrical optics. Integral equations for statistic moments of lateral deviations of beams in picture plane of observer are obtained. Integrals for moments are reduced to system of ordinary differential equations the firsts order with using analytical transformations for cooperative numerical calculation of arrange and meansquare deviations of light. Results of numerical-analytical modeling of trajectory picture of propagation of electromagnetic waves in interstellar space with taking into account impact of gravitational fields of space objects and refractive scattering of waves on inhomogeneities of index of refraction of surrounding plasma are shown. Based on the results of modeling quantitative estimation of conditions of stochastic blurring of the effect of gravitational lensing of electromagnetic waves at various frequency ranges is performed. It’s shown that operating frequencies of meter range of wavelengths represent conditional low-frequency limit for observational of the effect of gravitational lensing in stochastic space plasma. The offered instrument of numerical-analytical modeling can be used for analyze of structure of electromagnetic radiation of quasar propagating through group of galactic.

Hemostasis system is one of the key body’s defense systems, which is presented in all the liquid tissues and especially important in blood. Hemostatic response is triggered as a result of the vessel injury. The interaction between specialized cells and humoral systems leads to the formation of the initial hemostatic clot, which stops bleeding. After that the slow process of clot dissolution occurs. The formation of hemostatic plug is a unique physiological process, because during several minutes the hemostatic system generates complex structures on a scale ranging from microns for microvessel injury or damaged endothelial cell-cell contacts, to centimeters for damaged systemic arteries. Hemostatic response depends on the numerous coordinated processes, which include platelet adhesion and aggregation, granule secretion, platelet shape change, modification of the chemical composition of the lipid bilayer, clot contraction, and formation of the fibrin mesh due to activation of blood coagulation cascade. Computer modeling is a powerful tool, which is used to study this complex system at different levels of organization. This includes study of intracellular signaling in platelets, modelling humoral systems of blood coagulation and fibrinolysis, and development of the multiscale models of thrombus growth. There are two key issues of the computer modeling in biology: absence of the adequate physico-mathematical description of the existing experimental data due to the complexity of the biological processes, and high computational complexity of the models, which doesn’t allow to use them to test physiologically relevant scenarios. Here we discuss some key unresolved problems in the field, as well as the current progress in experimental research of hemostasis and thrombosis. New findings lead to reevaluation of the existing concepts and development of the novel computer models. We focus on the arterial thrombosis, venous thrombosis, thrombosis in microcirculation and the problems of fibrinolysis and thrombolysis. We also briefly discuss basic types of the existing mathematical models, their computational complexity, and principal issues in simulation of thrombus growth in arteries.

To research dynamics of inhomogeneous polynucleotide DNA chain the Y-model with no dissipation term was used. Basing on this model using numerical methods calculations were carried out, which have shown the behaviour of nonlinear conformational excitation (kink), spreading along the inhomogeneous polynucleotide chain, consisting of two different homogeneous nucleotide sequences. As numerical analysis shows there are three ways of behaviour of the nonlinear kink excitation spreading along the DNA chain. After reaching the interface between two homogeneous sequences consisting of different types of bases kink can a) reflect, b) pass the interface with acceleration (increase its velocity), c) pass the interface with deceleration (decrease its velocity).