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Kinetics of complex formation between components of the photosynthetic electron transport chain — flavodoxin and membrane complex photosystem I has been studied using computer model based on methods of multiparticle simulation and Brownian dynamics. We simulated Brownian motion of several hundreds of flavodoxin molecules, taking into account electrostatic interactions and complex shape of the molecules. Our model could describe experimental nonmonotonic dependence of the association rate constant for flavodoxin and photosystem I. This lets us conclude that electrostatic interactions are sufficient to form such kind of nonmonotonic dependence.

In present work we used the methods of molecular dynamics simulations and quantum chemistry to study the concept, according to which aspartic and glutamic residues play a key role in initiation of helix formation in oligopeptides. It has been shown, that the first turn of the alpha-helix can be organized from various amino acid sequences with Asp and Glu residues on the N-terminus. Thermodynamic properties of such a process were analyzed. The obtained results do not interfere with known experimental and statistical data and they substantially elaborate present views on the processes of early peptide folding stages.

In the article, the questions of application of a optimization method for support of planning processes in warehouse systems by means of simulation are considered. Mechanisms of interrelation of optimization and simulation models are investigated, and also the algorithm of simulation optimization model development of warehouse system for support of planning processes is described in detail.

This paper is dedicated to discussing methods of statistical modeling the outcomes of sport events and, particularly, matches with continuous time. We propose a simulation-based approach to predicting the outcome of a match, somehow medium between pure statistical methods and agent simulation of individual players. An example of retrospective prediction is given.

By method of molecular dynamics investigated the interaction of nonlinear localized modes with bivacancies Pt crystal Pt₃Al. Identified dependences of the lifetime of the nonlinear localized modes from the initial temperature of the crystal model, the initial atom Al deviation from its equilibrium position, as well as the distance to the introduced bivacancy Pt in (111) plane of the crystal.

High-purity hydrogen is required for clean energy and a variety of chemical technology processes. A considerable part of hydrogen is to be obtained by methane conversion. Different alloys, which may be wellsuited for use in gas-separation plants, were investigated by measuring specific hydrogen permeability. One had to estimate the parameters of diffusion and sorption to numerically model the different scenarios and experimental conditions of the material usage (including extreme ones), and identify the limiting factors. This paper presents a nonlinear model of hydrogen permeability in accordance with the specifics of the experiment, the numerical method for solving the boundary-value problem, and the results of parametric identification for the alloy V₈₅Ni₁₅.

Theoretical and experimental investigations of water vapor interaction with porous materials are carried out both at the macro level and at the micro level. At the macro level, the influence of the arrangement structure of individual pores on the processes of water vapor interaction with porous material as a continuous medium is studied. At the micro level, it is very interesting to investigate the dependence of the characteristics of the water vapor interaction with porous media on the geometry and dimensions of the individual pore.

In this paper, a study was carried out by means of mathematical modelling of the processes of water vapor interaction with suffering pore of the cylindrical type. The calculations were performed using a model of a hybrid type combining a molecular-dynamic and a macro-diffusion approach for describing water vapor interaction with an individual pore. The processes of evolution to the state of thermodynamic equilibrium of macroscopic characteristics of the system such as temperature, density, and pressure, depending on external conditions with respect to pore, were explored. The dependence of the evolution parameters on the distribution of the diffusion coefficient in the pore, obtained as a result of molecular dynamics modelling, is examined. The relevance of these studies is due to the fact that all methods and programs used for the modelling of the moisture and heat conductivity are based on the use of transport equations in a porous material as a continuous medium with known values of the transport coefficients, which are usually obtained experimentally.

Magnetic systems, in which due to competition between the direct Heisenberg exchange and the Dzyaloshinskii –Moriya interaction, magnetic vortex structures — skyrmions appear, were studied using the Metropolis algorithm.

The conditions for the nucleation and stable existence of magnetic skyrmions in two-dimensional magnetic films in the frame of the classical Heisenberg model were considered in the article. A thermal stability of skyrmions in a magnetic film was studied. The processes of the formation of various states in the system at different values of external magnetic fields were considered, various phases into which the Heisenberg spin system passes were recognized. The authors identified seven phases: paramagnetic, spiral, labyrinth, spiralskyrmion, skyrmion, skyrmion-ferromagnetic and ferromagnetic phases, a detailed analysis of the configurations is given in the article.

Two phase diagrams were plotted: the first diagram shows the behavior of the system at a constant $D$ depending on the values of the external magnetic field and temperature $(T, B)$, the second one shows the change of the system configurations at a constant temperature $T$ depending on the magnitude of the Dzyaloshinskii – Moriya interaction and external magnetic field: $(D, B)$.

The data from these numerical experiments will be used in further studies to determine the model parameters of the system for the formation of a stable skyrmion state and to develop methods for controlling skyrmions in a magnetic film.

The numerical methods used to simulate the evolution of hydrodynamic systems require the considerable use of computational resources thus limiting the number of possible simulations. The data-driven simulation technique is one promising approach to the development of heuristic models, which may speed up the study of such models. In this approach, machine learning methods are used to tune the weights of an artificial neural network that predicts the state of a physical system at a given point in time based on initial conditions. This article describes an original neural network architecture and a novel multi-stage training procedure which create a heuristic model of a two-phase flow in a heterogeneous porous medium. The neural network-based model predicts the states of the grid cells at an arbitrary timestep (within the known constraints), taking in only the initial conditions: the properties of the heterogeneous permeability of the medium and the location of sources and sinks. The proposed model requires orders of magnitude less processor time in comparison with the classical numerical method, which served as a criterion for evaluating the effectiveness of the trained model. The proposed architecture includes a number of subnets trained in various combinations on several datasets. The techniques of adversarial training and weight transfer are utilized.

A previously developed model that describes the dynamics of social tension in a society divided into two groups: the elite and the people was considered. This model took into account the impact of economic situation changes and the elite–people interaction. The model has been modified by including in the equation describing the tension of the people, a term that takes into account the adaptation of the people to the current situation.

The model coefficients estimation is an important task, the solution of which allows obtaining information about the nature of the interaction between elite and people. We believe that the solution of the system of model equations with optimal coefficients is closest to the values of the indicator characterizing social tension. We used the normalized level of homicide rate as an indicator of social tension.

The model contains seven coefficients. Two coefficients characterizing the influence of economic situation changes on elite and people are taken equal to each other and the same for all countries. We obtained their estimations using a simplified model that takes into account only the change in the economic situation and allows an analytical solution.

The Bayesian approach was used to estimate the remaining five coefficients of model for post-Soviet countries. The prior probability densities of the four coefficients for all countries under consideration were taken to be the same. The prior probability density of fifth coefficient was considered to depend on the regime of government (authoritarian or «transitional»). We assumed that the calculated tension matches with the corresponding indicator of tension in cases where the difference between them does not exceed 5%.

The calculations showed that for the post-Soviet countries, a good coincidence was obtained between the calculated values of the people tension and the normalized level of homicide rate. The coincidence is satisfactory only on average.

The following main results was obtained at the work: under the influence of some «significant» events in 40% of post-Soviet countries, there was a rapid change in the nature of interaction between the elite and the people; regional feature have some influence on the elite–people interaction; the type of government does not significantly affect the elite–people interaction; the method for assessing the stability of the country by the value of the model coefficients is proposed.