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The results of the experimental and theoretical researches of kinetics of erythrosine penetration into collagenase molecules have represented in this paper. The case with introduction of the compound (fluorescent probe) which has dimers to enzyme solution as an injection has been considered. It was shown that monomers and dimers can penetrate into enzyme molecules with formation complexes monomer — enzyme, dimer- enzyme. Moreover, transformation of probe fluorescence spectra is at each time moment. Spectrum maximum shift, and its form change. At a time, the immobilized dye dimers greatly impact to formation of end fluorescence spectrum. Well correlation between experimental and theoretical results confirms reality of the obtained data.

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.

Functional modeling of blood clotting and fibrin-polymer mesh formation is of a significant value for medical and biophysics applications. Despite the fact of some discrepancies present in simplified functional models their results are of the great interest for the experimental science as a handy tool of the analysis for research planning, data processing and verification. Under conditions of the good correspondence to the experiment functional models can be used as an element of the medical treatment methods and biophysical technologies. The aim of the paper in hand is a modeling of a point system of the fibrin-polymer formation as a multistage polymerization process with a sol-gel transition at the final stage. Complex-value Rosenbroke method of second order (CROS) used for computational experiments. The results of computational experiments are presented and discussed. It was shown that in the physiological range of the model coefficients there is a lag period of approximately 20 seconds between initiation of the reaction and fibrin gel appearance which fits well experimental observations of fibrin polymerization dynamics. The possibility of a number of the consequent $(n = 1–3)$ sol-gel transitions demonstrated as well. Such a specific behavior is a consequence of multistage nature of fibrin polymerization process. At the final stage the solution of fibrin oligomers of length 10 can reach a semidilute state, leading to an extremely fast gel formation controlled by oligomers’ rotational diffusion. Otherwise, if the semidilute state is not reached the gel formation is controlled by significantly slower process of translational diffusion. Such a duality in the sol-gel transition led authors to necessity of introduction of a switch-function in an equation for fibrin-polymer formation kinetics. Consequent polymerization events can correspond to experimental systems where fibrin mesh formed gets withdrawn from the volume by some physical process like precipitation. The sensitivity analysis of presented system shows that dependence on the first stage polymerization reaction constant is non-trivial.

In the framework of modern non-equilibrium thermodynamics (macroscopic approach of description and mathematical modeling of the dynamics of real physical and chemical processes), the authors developed a potential- flow method for describing and mathematical modeling of real physical and chemical processes applicable in the general case of real macroscopic physicochemical systems. In accordance with the potential-flow method, the description and mathematical modeling of these processes consists in determining through the interaction potentials of the thermodynamic forces driving these processes and the kinetic matrix determined by the kinetic properties of the system in question, which in turn determine the dynamics of the course of physicochemical processes in this system under the influence of the thermodynamic forces in it. Knowing the thermodynamic forces and the kinetic matrix of the system, the rates of the flow of physicochemical processes in the system are determined, and according to these conservation laws the rates of change of its state coordinates are determined. It turns out in this way a closed system of equations of physical and chemical processes in the system. Knowing the interaction potentials in the system, the kinetic matrices of its simple subsystems (individual processes that are conjugate to each other and not conjugate with other processes), the coefficients entering into the conservation laws, the initial state of the system under consideration, external flows into the system, one can obtain a complete dynamics of physicochemical processes in the system. However, in the case of a complex physico-chemical system in which a large number of physicochemical processes take place, the dimension of the system of equations for these processes becomes appropriate. Hence, the problem arises of automating the formation of the described system of equations of the dynamics of physical and chemical processes in the system under consideration. In this article, we develop a library of software data types that implement a user-defined physicochemical system at the level of its design scheme (coordinates of the state of the system, energy degrees of freedom, physico-chemical processes, flowing, external flows and the relationship between these listed components) and algorithms references in these types of data, as well as calculation of the described system parameters. This library includes both program types of the calculation scheme of the user-defined physicochemical system, and program data types of the components of this design scheme (coordinates of the system state, energy degrees of freedom, physicochemical processes, flowing, external flows). The relationship between these components is carried out by reference (index) addressing. This significantly speeds up the calculation of the system characteristics, because faster access to data.

Mathematical models of gas dynamics and its computational industry, in our opinion, are far from perfect. We will look at this problem from the point of view of a clear probabilistic micro-model of a gas from hard spheres, relying on both the theory of random processes and the classical kinetic theory in terms of densities of distribution functions in phase space, namely, we will first construct a system of nonlinear stochastic differential equations (SDE), and then a generalized random and nonrandom integro-differential Boltzmann equation taking into account correlations and fluctuations. The key feature of the initial model is the random nature of the intensity of the jump measure and its dependence on the process itself.

Briefly recall the transition to increasingly coarse meso-macro approximations in accordance with a decrease in the dimensionalization parameter, the Knudsen number. We obtain stochastic and non-random equations, first in phase space (meso-model in terms of the Wiener — measure SDE and the Kolmogorov – Fokker – Planck equations), and then — in coordinate space (macro-equations that differ from the Navier – Stokes system of equations and quasi-gas dynamics systems). The main difference of this derivation is a more accurate averaging by velocity due to the analytical solution of stochastic differential equations with respect to the Wiener measure, in the form of which an intermediate meso-model in phase space is presented. This approach differs significantly from the traditional one, which uses not the random process itself, but its distribution function. The emphasis is placed on the transparency of assumptions during the transition from one level of detail to another, and not on numerical experiments, which contain additional approximation errors.

The theoretical power of the microscopic representation of macroscopic phenomena is also important as an ideological support for particle methods alternative to difference and finite element methods.

An isolated system, which possesses a discrete set of microscopic states, is considered. The system performs spontaneous random transitions between the microstates. Kinetic equations for the probabilities of the system staying in various microstates are formulated. A general dimensionless expression for entropy of such a system, which depends on the probability distribution, is considered. Two problems are stated: 1) to study the effect of possible unequal probabilities of different microstates, in particular, when the system is in its internal equilibrium, on the system entropy value, and 2) to study the kinetics of microstate probability distribution and entropy evolution of the system in nonequilibrium states. The kinetics for the rates of transitions between the microstates is assumed to be first-order. Two variants of the effects of possible nonequiprobability of the microstates are considered: i) the microstates form two subgroups the probabilities of which are similar within each subgroup but differ between the subgroups, and ii) the microstate probabilities vary arbitrarily around the point at which they are all equal. It is found that, under a fixed total number of microstates, the deviations of entropy from the value corresponding to the equiprobable microstate distribution are extremely small. The latter is a rigorous substantiation of the known hypothesis about the equiprobability of microstates under the thermodynamic equilibrium. On the other hand, based on several characteristic examples, it is shown that the structure of random transitions between the microstates exerts a considerable effect on the rate and mode of the establishment of the system internal equilibrium, on entropy time dependence and expression of the entropy production rate. Under definite schemes of these transitions, there are possibilities of fast and slow components in the transients and of the existence of transients in the form of damped oscillations. The condition of universality and stability of equilibrium microstate distribution is that for any pair of microstates, a sequence of transitions should exist, which provides the passage from one microstate to next, and, consequently, any microstate traps should be absent.

The paper presents the methodology of «line-by-line» calculations of the Earth and atmosphere thermal radiation. Intensity of radiation is computed by numerical integration of the radiative transfer kinetic equation and the system of the angular momentum equations using quasi-diffusion method. Data from HITRAN molecular spectroscopic database [Rothman et al., 2009] are used to calculate the atmosphere optical parameters.

The physical and mathematical model of combustion of the polydisperse suspension of coal dust was developed. The formulation of the problem takes into account the evaporation of particle volatile components during the heating, the particle emitting and the gas heat transfer to a surrounding area via the sphere volume side surface, heat transfer coefficient as a function of temperature. The polydisperse of coal-dust is taken into consideration. N — the number of fraction. Fractions are subdivided into inert and reacting particles. The oxidizer mass balance equation takes into consideration the oxidizer consumption per each reaction (heterogeneous on the particle surface and homogenous in the gas). Exothermic chemical reactions in gas are determined by Arrhenius equation with second-order kinetics. The heterogeneous reaction on the particle surface was first-order reaction. The numerical simulation was solved by Runge–Kutta–Merson method. Reliability of the calculations was verified by solving the partial problems. During the numerical calculation the percentage composition of inert and reacting particles in coal-dust and their total mass were changed for each simulation. We have determined the influence of the percentage composition of inert and reacting particles on burning characteristics of polydisperse coal-dust methane-air mixture. The results showed that the percent increase of volatile components in the mixture lead to the increase of total pressure in the volume. The value of total pressure decreases with the increasing of the inert components in the mixture. It has been determined that there is the extremism radius value of coarse particles by which the maximum pressure reaches the highest value.

The paper presents a physico-mathematical model of the perturbed region formed in the lower D-layer of the ionosphere under the action of directed radio emission flux from a terrestrial stand of the megahertz frequency range, obtained as a result of comprehensive theoretical studies. The model is based on the consideration of a wide range of kinetic processes taking into account their nonequilibrium and in the two-temperature approximation for describing the transformation of the radio beam energy absorbed by electrons. The initial data on radio emission achieved by the most powerful radio-heating stands are taken in the paper. Their basic characteristics and principles of functioning, and features of the altitude distribution of the absorbed electromagnetic energy of the radio beam are briefly described. The paper presents the decisive role of the D-layer of the ionosphere in the absorption of the energy of the radio beam. On the basis of theoretical analysis, analytical expressions are obtained for the contribution of various inelastic processes to the distribution of the absorbed energy, which makes it possible to correctly describe the contribution of each of the processes considered. The work considers more than 60 components. The change of the component concentration describe about 160 reactions. All the reactions are divided into five groups according to their physical content: ionization-chemical block, excitation block of metastable electronic states, cluster block, excitation block of vibrational states and block of impurities. Blocks are interrelated and can be calculated both jointly and separately. The paper presents the behavior of the parameters of the perturbed region in daytime and nighttime conditions is significantly different at the same radio flux density: under day conditions, the maximum electron concentration and temperature are at an altitude of ~45–55 km; in night ~80 km, with the temperature of heavy particles rapidly increasing, which leads to the occurrence of a gas-dynamic flow. Therefore, a special numerical algorithm are developed to solve two basic problems: kinetic and gas dynamic. Based on the altitude and temporal behavior of concentrations and temperatures, the algorithm makes it possible to determine the ionization and emission of the ionosphere in the visible and infrared spectral range, which makes it possible to evaluate the influence of the perturbed region on radio engineering and optoelectronic devices used in space technology.

Theory of anomalous diffusion, which describe a vast number of transport processes with power law mean squared displacement, is actively advancing in recent years. Diffusion of liquids in porous media, carrier transport in amorphous semiconductors and molecular transport in viscous environments are widely known examples of anomalous deceleration of transport processes compared to the standard model.

Direct Monte Carlo simulation is a convenient tool for studying such processes. An efficient stochastic simulation algorithm is developed in the present paper. It is based on simple renewal process with interarrival times that have power law asymptotics. Analytical derivations show a deep connection between this class of random process and equations with fractional derivatives. The algorithm is further generalized by coupling it with chemical reaction simulation. It makes stochastic approach especially useful, because the exact form of integrodifferential evolution equations for reaction — subdiffusion systems is still a matter of debates.

Proposed algorithm relies on non-markovian random processes, hence one should carefully account for qualitatively new effects. The main question is how molecules leave the system during chemical reactions. An exact scheme which tracks all possible molecule combinations for every reaction channel is computationally infeasible because of the huge number of such combinations. It necessitates application of some simple heuristic procedures. Choosing one of these heuristics greatly affects obtained results, as illustrated by a series of numerical experiments.