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Computational algorithm for solving the nonlinear boundary-value problem of hydrogen permeability with dynamic boundary conditions and concentration-dependent diffusion coefficient
Computer Research and Modeling, 2024, v. 16, no. 5, pp. 1179-1193The article deals with the nonlinear boundary-value problem of hydrogen permeability corresponding to the following experiment. A membrane made of the target structural material heated to a sufficiently high temperature serves as the partition in the vacuum chamber. Degassing is performed in advance. A constant pressure of gaseous (molecular) hydrogen is built up at the inlet side. The penetrating flux is determined by mass-spectrometry in the vacuum maintained at the outlet side.
A linear model of dependence on concentration is adopted for the coefficient of dissolved atomic hydrogen diffusion in the bulk. The temperature dependence conforms to the Arrhenius law. The surface processes of dissolution and sorptiondesorption are taken into account in the form of nonlinear dynamic boundary conditions (differential equations for the dynamics of surface concentrations of atomic hydrogen). The characteristic mathematical feature of the boundary-value problem is that concentration time derivatives are included both in the diffusion equation and in the boundary conditions with quadratic nonlinearity. In terms of the general theory of functional differential equations, this leads to the so-called neutral type equations and requires a more complex mathematical apparatus. An iterative computational algorithm of second-(higher- )order accuracy is suggested for solving the corresponding nonlinear boundary-value problem based on explicit-implicit difference schemes. To avoid solving the nonlinear system of equations at every time step, we apply the explicit component of difference scheme to slower sub-processes.
The results of numerical modeling are presented to confirm the fitness of the model to experimental data. The degrees of impact of variations in hydrogen permeability parameters (“derivatives”) on the penetrating flux and the concentration distribution of H atoms through the sample thickness are determined. This knowledge is important, in particular, when designing protective structures against hydrogen embrittlement or membrane technologies for producing high-purity hydrogen. The computational algorithm enables using the model in the analysis of extreme regimes for structural materials (pressure drops, high temperatures, unsteady heating), identifying the limiting factors under specific operating conditions, and saving on costly experiments (especially in deuterium-tritium investigations).
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Numerical modeling of the occurrence of a stress peak during the reflection of a shock wave pulse from a granular porous medium
Computer Research and Modeling, 2026, v. 18, no. 2, pp. 359-375The study of elastic waves in porous media is relevant for mineral exploration, the use of porous screens for shock wave damping, and the study of the structure of the earth’s crust. The elastic properties of a porous medium, which can be judged by the propagation velocity of various types of waves, depend on the degree of consolidation of the porous medium. For example, bulk media (sand, glass beads, granular materials) have a low sound velocity (about 100 m/s); compaction of such media is accompanied by a slight increase in velocity, while their consolidation (sandstone, gas hydrate cementation) leads to a multiple increase in the acoustic wave velocity, on the order of 2000–3000 m/s. This paper theoretically investigates the dynamics of a wave pulse in a shock tube containing a layer of a bulk medium. Numerical modeling was performed under experimental conditions. A description of a shock tube experimental setup is provided. The setup consists of a high-pressure volume (HPV), a low-pressure volume (LPV), and a bulk medium section. A shock wave pulse (SWP) is generated by the rupture of a diaphragm between the HPV and LPV. The SWP dynamics are recorded by piezoelectric sensors located flush on the inside of the tube. In the shock tube, equipped with a bulk medium section, the wave experiences multiple reflections from the surface of the porous medium under study and the upper end of the tube. The reflected signals are used as probe pulses to study changes in the porous medium caused by repeated passages of the shock wave pulse, with a period of approximately 10 ms. A mathematical model is used that includes the equations of conservation of mass, momentum, and energy for the gas phase and solid particles with closure relations. The process is described for one-dimensional planar motion of the gas and dispersed phases. The numerical solution utilizes an approximation of the equations based on the control volume method. Numerical results have shown that the proposed model accurately describes, qualitatively and quantitatively, the occurrence of a sharp, short-term increase in the total voltage (peak) during repeated pulse passage through a layer of bulk material, as observed in experiments.
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The stoichiometry of metabolic pathways in the dynamics of cellular populations
Computer Research and Modeling, 2011, v. 3, no. 4, pp. 455-475Views (last year): 5. Citations: 1 (RSCI).The problem has been considered, to what extent the kinetic models of cellular metabolism fit the matter which they describe. Foundations of stoichiometry of the whole metabolism and its large regions have been stated. A bioenergetic representation of stoichiometry based on a universal unit of chemical compound reductivity, viz., redoxon, has been described. Equations of mass-energy balance (bioenergetic variant of stoichiometry) have been derived for metabolic flows including those of protons possessing high electrochemical potential μH+, and high-energy compounds. Interrelations have been obtained which determine the biomass yield, rate of uptake of energy source for cell growth and other important physiological quantities as functions of biochemical characteristics of cellular energetics. The maximum biomass energy yield values have been calculated for different energy sources utilized by cells. These values coincide with those measured experimentally.
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The long-term empirical macro model of world dynamics
Computer Research and Modeling, 2013, v. 5, no. 5, pp. 883-891Views (last year): 4. Citations: 3 (RSCI).The work discusses the methodological basis and problems of modeling of world dynamics. Outlines approaches to the construction of a new simulation model of global development and the results of the simulation. The basis of the model building is laid empirical approach which based on the statistical analysis of the main socio-economic indicators. On the basis of this analysis identified the main variables. Dynamic equations (in continuous differential form) were written for these variables. Dependencies between variables were selected based on the dynamics of indicators in the past and on the basis of expert assessments, while econometric techniques were used, based on regression analysis. Calculations have been performed for the resulting dynamic equations system, the results are presented in the form of a trajectories beam for those indicators that are directly observable, and for which statistics are available. Thus, it is possible to assess the scatter of the trajectories and understand the predictive capability of this model.
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The analysis of respiratory reactions of the person in the conditions of the changed gas environment on mathematical model
Computer Research and Modeling, 2017, v. 9, no. 2, pp. 281-296Views (last year): 5.The aim of the work was to study and develop methods of forecasting the dynamics of the human respiratory reactions, based on mathematical modeling. To achieve this goal have been set and solved the following tasks: developed and justified the overall structure and formalized description of the model Respiro-reflex system; built and implemented the algorithm in software models of gas exchange of the body; computational experiments and checking the adequacy of the model-based Lite-ture data and our own experimental studies.
In this embodiment, a new comprehensive model entered partial model modified version of physicochemical properties and blood acid-base balance. In developing the model as the basis of a formalized description was based on the concept of separation of physiologically-fi system of regulation on active and passive subsystems regulation. Development of the model was carried out in stages. Integrated model of gas exchange consisted of the following special models: basic biophysical models of gas exchange system; model physicochemical properties and blood acid-base balance; passive mechanisms of gas exchange model developed on the basis of mass balance equations Grodinza F.; chemical regulation model developed on the basis of a multifactor model D. Gray.
For a software implementation of the model, calculations were made in MatLab programming environment. To solve the equations of the method of Runge–Kutta–Fehlberga. It is assumed that the model will be presented in the form of a computer research program, which allows implements vat various hypotheses about the mechanism of the observed processes. Calculate the expected value of the basic indicators of gas exchange under giperkap Britain and hypoxia. The results of calculations as the nature of, and quantity is good enough co-agree with the data obtained in the studies on the testers. The audit on Adek-vatnost confirmed that the error calculation is within error of copper-to-biological experiments. The model can be used in the theoretical prediction of the dynamics of the respiratory reactions of the human body in a changed atmosphere.
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Views (last year): 9.
It is known that the internal mobility of DNA molecules plays an important role in the functioning of these molecules. This explains the great interest of researchers in studying the internal dynamics of DNA. Complexity, laboriousness and high cost of research in this field stimulate the search and creation of simpler physical analogues, convenient for simulating the various dynamic regimes possible in DNA. One of the directions of such a search is connected with the use of a mechanical analogue of DNA — a chain of coupled pendulums. In this model, pendulums imitate nitrous bases, horizontal thread on which pendulums are suspended, simulates a sugarphosphate chain, and gravitational field simulates a field induced by a second strand of DNA. Simplicity and visibility are the main advantages of the mechanical analogue. However, the model becomes too cumbersome in cases where it is necessary to simulate long (more than a thousand base pairs) DNA sequences. Another direction is associated with the use of an electronic analogue of the DNA molecule, which has no shortcomings of the mechanical model. In this paper, we investigate the possibility of using the Josephson line as an electronic analogue. We calculated the coefficients of the direct and indirect transformations for the simple case of a homogeneous, synthetic DNA, the sequence of which contains only adenines. The internal mobility of the DNA molecule was modeled by the sine-Gordon equation for angular vibrations of nitrous bases belonging to one of the two polynucleotide chains of DNA. The second polynucleotide chain was modeled as a certain average field in which these oscillations occur. We obtained the transformation, allowing the transition from DNA to an electronic analog in two ways. The first includes two stages: (1) the transition from DNA to the mechanical analogue (a chain of coupled pendulums) and (2) the transition from the mechanical analogue to the electronic one (the Josephson line). The second way is direct. It includes only one stage — a direct transition from DNA to the electronic analogue.
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Mathematical modeling of the human capital dynamic
Computer Research and Modeling, 2019, v. 11, no. 2, pp. 329-342Views (last year): 34.In the conditions of the development of modern economy, human capital is one of the main factors of economic growth. The formation of human capital begins with the birth of a person and continues throughout life, so the value of human capital is inseparable from its carriers, which in turn makes it difficult to account for this factor. This has led to the fact that currently there are no generally accepted methods of calculating the value of human capital. There are only a few approaches to the measurement of human capital: the cost approach (by income or investment) and the index approach, of which the most well-known approach developed under the auspices of the UN.
This paper presents the assigned task in conjunction with the task of demographic dynamics solved in the time-age plane, which allows to more fully take into account the temporary changes in the demographic structure on the dynamics of human capital.
The task of demographic dynamics is posed within the framework of the Mac-Kendrick – von Foerster model on the basis of the equation of age structure dynamics. The form of distribution functions for births, deaths and migration of the population is determined on the basis of the available statistical information. The numerical solution of the problem is given. The analysis and forecast of demographic indicators are presented. The economic and mathematical model of human capital dynamics is formulated on the basis of the demographic dynamics problem. The problem of modeling the human capital dynamics considers three components of capital: educational, health and cultural (spiritual). Description of the evolution of human capital components uses an equation of the transfer equation type. Investments in human capital components are determined on the basis of budget expenditures and private expenditures, taking into account the characteristic time life cycle of demographic elements. A one-dimensional kinetic equation is used to predict the dynamics of the total human capital. The method of calculating the dynamics of this factor is given as a time function. The calculated data on the human capital dynamics are presented for the Russian Federation. As studies have shown, the value of human capital increased rapidly until 2008, in the future there was a period of stabilization, but after 2014 there is a negative dynamics of this value.
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Molecular-dynamic simulation of water vapor interaction with suffering pores of the cylindrical type
Computer Research and Modeling, 2019, v. 11, no. 3, pp. 493-501Views (last year): 9.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.
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The modeling of nonlinear pulse waves in elastic vessels using the Lattice Boltzmann method
Computer Research and Modeling, 2019, v. 11, no. 4, pp. 707-722Views (last year): 2.In the present paper the application of the kinetic methods to the blood flow problems in elastic vessels is studied. The Lattice Boltzmann (LB) kinetic equation is applied. This model describes the discretized in space and time dynamics of particles traveling in a one-dimensional Cartesian lattice. At the limit of the small times between collisions LB models describe hydrodynamic equations which are equivalent to the Navier – Stokes for compressible if the considered flow is slow (small Mach number). If one formally changes in the resulting hydrodynamic equations the variables corresponding to density and sound wave velocity by luminal area and pulse wave velocity then a well-known 1D equations for the blood flow motion in elastic vessels are obtained for a particular case of constant pulse wave speed.
In reality the pulse wave velocity is a function of luminal area. Here an interesting analogy is observed: the equation of state (which defines sound wave velocity) becomes pressure-area relation. Thus, a generalization of the equation of state is needed. This procedure popular in the modeling of non-ideal gas and is performed using an introduction of a virtual force. This allows to model arbitrary pressure-area dependence in the resulting hemodynamic equations.
Two test case problems are considered. In the first problem a propagation of a sole nonlinear pulse wave is studied in the case of the Laplace pressure-area response. In the second problem the pulse wave dynamics is considered for a vessel bifurcation. The results show good precision in comparison with the data from literature.
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Modeling of a channel wall interaction with an end seal flexibly restrained at the edge
Computer Research and Modeling, 2020, v. 12, no. 2, pp. 387-400The paper proposes a new mathematical model to study the interaction dynamics of the longitudinal wall of a narrow channel with its end seal. The end seal was considered as the edge wall on a spring, i.e. spring-mass system. These walls interaction occurs via a viscous liquid filling the narrow channel; thus required the formulation and solution of the hydroelasticity problem. However, this problem has not been previously studied. The problem consists of the Navier–Stokes equations, the continuity equation, the edge wall dynamics equation, and the corresponding boundary conditions. Two cases of fluid motion in a narrow channel with parallel walls were studied. In the first case, we assumed the liquid motion as the creeping one, and in the second case as the laminar, taking into account the motion inertia. The hydroelasticty problem solution made it possible to determine the distribution laws of velocities and pressure in the liquid layer, as well as the motion law of the edge wall. It is shown that during creeping flow, the liquid physical properties and the channel geometric dimensions completely determine the damping in the considered oscillatory system. Both the end wall velocity and the longitudinal wall velocity affect the damping properties of the liquid layer. If the fluid motion inertia forces were taken into account, their influence on the edge wall vibrations was revealed, which manifested itself in the form of two added masses in the equation of its motion. The added masses and damping coefficients of the liquid layer due to the joint consideration of the liquid layer inertia and its viscosity were determined. The frequency and phase responses of the edge wall were constructed for the regime of steady-state harmonic oscillations. The simulation showed that taking into account the fluid layer inertia and its damping properties leads to a shift in the resonant frequencies to the low-frequency region and an increase in the oscillation amplitudes of the edge wall.
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