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We study an appearance of gravitational convection in a porous medium saturated by the double-diffusive fluid. The rectangle heated from below is considered with anisotropy of media properties. We analyze Darcy – Boussinesq equations for a binary fluid with Soret effect.

Resulting system for the stream function, the deviation of temperature and concentration is cosymmetric under some additional conditions for the parameters of the problem. It means that the quiescent state (mechanical equilibrium) loses its stability and a continuous family of stationary regimes branches off. We derive explicit formulas for the critical values of the Rayleigh numbers both for temperature and concentration under these conditions of the cosymmetry. It allows to analyze monotonic instability of mechanical equilibrium, the results of corresponding computations are presented.

A finite-difference discretization of a second-order accuracy is developed with preserving of the cosymmetry of the underlying system. The derived numerical scheme is applied to analyze the stability of mechanical equilibrium.

The appearance of stationary and nonstationary convective regimes is studied. The neutral stability curves for the mechanical equilibrium are presented. The map for the plane of the Rayleigh numbers (temperature and concentration) are displayed. The impact of the parameters of thermal diffusion on the Rayleigh concentration number is established, at which the oscillating instability precedes the monotonic instability. In the general situation, when the conditions of cosymmetry are not satisfied, the derived formulas of the critical Rayleigh numbers can be used to estimate the thresholds for the convection onset.

The article considers a mathematical model of decomposition of a complex product into assembly units. This is an important engineering problem, which affects the organization of discrete production and its operational management. A review of modern approaches to mathematical modeling and automated computer-aided of decompositions is given. In them, graphs, networks, matrices, etc. serve as mathematical models of structures of technical systems. These models describe the mechanical structure as a binary relation on a set of system elements. The geometrical coordination and integrity of machines and mechanical devices during the manufacturing process is achieved by means of basing. In general, basing can be performed on several elements simultaneously. Therefore, it represents a variable arity relation, which can not be correctly described in terms of binary mathematical structures. A new hypergraph model of mechanical structure of technical system is described. This model allows to give an adequate formalization of assembly operations and processes. Assembly operations which are carried out by two working bodies and consist in realization of mechanical connections are considered. Such operations are called coherent and sequential. This is the prevailing type of operations in modern industrial practice. It is shown that the mathematical description of such operation is normal contraction of an edge of the hypergraph. A sequence of contractions transforming the hypergraph into a point is a mathematical model of the assembly process. Two important theorems on the properties of contractible hypergraphs and their subgraphs proved by the author are presented. The concept of $s$-hypergraphs is introduced. $S$-hypergraphs are the correct mathematical models of mechanical structures of any assembled technical systems. Decomposition of a product into assembly units is defined as cutting of an $s$-hypergraph into $s$-subgraphs. The cutting problem is described in terms of discrete mathematical programming. Mathematical models of structural, topological and technological constraints are obtained. The objective functions are proposed that formalize the optimal choice of design solutions in various situations. The developed mathematical model of product decomposition is flexible and open. It allows for extensions that take into account the characteristics of the product and its production.

A mathematical model describing the irreversible processes of polarization and deformation of polycrystalline ferroelectrics in external electric and mechanical fields of high intensity is presented, as a result of which the internal structure changes and the properties of the material change. Irreversible phenomena are modeled in a three-dimensional setting for the case of simultaneous action of an electric field and mechanical stresses. The object of the research is a representative volume in which the residual phenomena in the form of the induced and irreversible parts of the polarization vector and the strain tensor are investigated. The main task of modeling is to construct constitutive relations connecting the polarization vector and strain tensor, on the one hand, and the electric field vector and mechanical stress tensor, on the other hand. A general case is considered when the direction of the electric field may not coincide with any of the main directions of the tensor of mechanical stresses. For reversible components, the constitutive relations are constructed in the form of linear tensor equations, in which the modules of elasticity and dielectric permeability depend on the residual strain, and the piezoelectric modules depend on the residual polarization. The constitutive relations for irreversible parts are constructed in several stages. First, an auxiliary model was constructed for the ideal or unhysteretic case, when all vectors of spontaneous polarization can rotate in the fields of external forces without mutual influence on each other. A numerical method is proposed for calculating the resulting values of the maximum possible polarization and deformation values of an ideal case in the form of surface integrals over the unit sphere with the distribution density obtained from the statistical Boltzmann law. After that the estimates of the energy costs required for breaking down the mechanisms holding the domain walls are made, and the work of external fields in real and ideal cases is calculated. On the basis of this, the energy balance was derived and the constitutive relations for irreversible components in the form of equations in differentials were obtained. A scheme for the numerical solution of these equations has been developed to determine the current values of the irreversible required characteristics in the given electrical and mechanical fields. For cyclic loads, dielectric, deformation and piezoelectric hysteresis curves are plotted.

The developed model can be implanted into a finite element complex for calculating inhomogeneous residual polarization and deformation fields with subsequent determination of the physical modules of inhomogeneously polarized ceramics as a locally anisotropic body.

This article discusses the mechanical properties of carbon nanotube (CNT)-reinforced platinum under uniaxial tensile loading using the molecular dynamics method. A review of current computational and experimental studies on the use of carbon nanotube-reinforced composites from a structural point of view. However, quantitative and qualitative studies of CNTs to improve the properties of composites are still rare. Composite selection is a promising application for platinum alloys in many cases where they may be subjected to mechanical stress, including in biocompatibility sources. Pt-reinforced with CNTs may have additional possibilities for implantation of the implant and at the same time obtain the required mechanical characteristics.

The structure of the composite is composed of a Pt crystal with a face-centered cubic lattice with a constant of 3.92 Å and a carbon nanotube. The Pt matrix has the shape of a cube with dimensions of $43.1541 Å \times 43.1541 Å \times 43.1541 Å$. The hole size in the average platinum dimension is the radius of the carbon nanotube of the «zigzag» type (8,0), which is 2.6 Å. A carbon nanotube is placed in a hole with a radius of 4.2 Å. At such parameters, the maximum energy level was mutually observed. The model under consideration is contained in 320 atomic bombs and 5181 atomic platinum. The volume fraction of deaths in the Pt-C composite is 5.8%. At the first stage of the study, the strain rate was analyzed for stress-strain and energy change during uniaxial action on the Pt-C composite.

Analysis of the strain rate study showed that the consumption yield strength increases with high strain rate, and the elasticity has increased density with decreasing strain rate. This work also increased by 40% for Pt-C, the elasticity of the composite decreased by 42.3%. In general, fracture processes are considered in detail, including plastic deformation on an atomistic scale.

The paper formulates a mathematical model for hydroelastic oscillations of a plate resting on a nonlinear hardening elastic foundation and interacting with a pulsating fluid layer. The main feature of the proposed model, unlike the wellknown ones, is the joint consideration of the elastic properties of the plate, the nonlinearity of elastic foundation, as well as the dissipative properties of the fluid and the inertia of its motion. The model is represented by a system of equations for a twodimensional hydroelasticity problem including dynamics equation of Kirchhoff’s plate resting on the elastic foundation with hardening cubic nonlinearity, Navier – Stokes equations, and continuity equation. This system is supplemented by boundary conditions for plate deflections and fluid pressure at plate ends, as well as for fluid velocities at the bounding walls. The model was investigated by perturbation method with subsequent use of iteration method for the equations of thin layer of viscous fluid. As a result, the fluid pressure distribution at the plate surface was obtained and the transition to an integrodifferential equation describing bending hydroelastic oscillations of the plate is performed. This equation is solved by the Bubnov –Galerkin method using the harmonic balance method to determine the primary hydroelastic response of the plate and phase response due to the given harmonic law of fluid pressure pulsation at plate ends. It is shown that the original problem can be reduced to the study of the generalized Duffing equation, in which the coefficients at inertial, dissipative and stiffness terms are determined by the physical and mechanical parameters of the original system. The primary hydroelastic response and phases response for the plate are found. The numerical study of these responses is performed for the cases of considering the inertia of fluid motion and the creeping fluid motion for the nonlinear and linearly elastic foundation of the plate. The results of the calculations showed the need to jointly consider the viscosity and inertia of the fluid motion together with the elastic properties of the plate and its foundation, both for nonlinear and linear vibrations of the plate.

We present a novel model for the dynamical trap of the stimulus – response type that mimics human control over dynamic systems when the bounded capacity of human cognition is a crucial factor. Our focus lies on scenarios where the subject modulates a control variable in response to a certain stimulus. In this context, the bounded capacity of human cognition manifests in the uncertainty of stimulus perception and the subsequent actions of the subject. The model suggests that when the stimulus intensity falls below the (blurred) threshold of stimulus perception, the subject suspends the control and maintains the control variable near zero with accuracy determined by the control uncertainty. As the stimulus intensity grows above the perception uncertainty and becomes accessible to human cognition, the subject activates control. Consequently, the system dynamics can be conceptualized as an alternating sequence of passive and active modes of control with probabilistic transitions between them. Moreover, these transitions are expected to display hysteresis due to decision-making inertia.

Generally, the passive and active modes of human control are governed by different mechanisms, posing challenges in developing efficient algorithms for their description and numerical simulation. The proposed model overcomes this problem by introducing the dynamical trap of the stimulus-response type, which has a complex structure. The dynamical trap region includes two subregions: the stagnation region and the hysteresis region. The model is based on the formalism of stochastic differential equations, capturing both probabilistic transitions between control suspension and activation as well as the internal dynamics of these modes within a unified framework. It reproduces the expected properties in control suspension and activation, probabilistic transitions between them, and hysteresis near the perception threshold. Additionally, in a limiting case, the model demonstrates the capability of mimicking a similar subject’s behavior when (1) the active mode represents an open-loop implementation of locally planned actions and (2) the control activation occurs only when the stimulus intensity grows substantially and the risk of the subject losing the control over the system dynamics becomes essential.

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.

Numerical calculations of structures and vibrational spectra of small water clusters are performed by solution of the molecular Schrodinger equation in the density functional theory framework using B3LYP and X3LYP hybrid functionals. Spectral features and evolution of hydrogen bond properties in clusters with their size increasing are discussed. The vibrotational Hamiltonian parameters and Fermi and Darling-Dennison anharmonic resonances in small water oligomers are determined. Obtained results may be used in quantum mechanics/molecular dynamics simulations of water and processes in active site of enzyme.

The adequate complexity three-dimensional finite element model of biomechanical system with space, shell and beam-type elements was built. The model includes the Ilizarov fixator and tibial bone’s simulator with the regenerating tissue at the fracture location. The proposed model allows us to specify the orthotropic elastic properties of tibial bone model in cortical and trabecular zones. It is also possible to change the basic geometrical and mechanical characteristics of biomechanical system, change the finite element mash density and define the different external loads, such as pressure on the bone and compression or distraction between the repositioned rings of Ilizarov device.

By using special APDL ANSYS program macros the mode of deformation was calculated in the fracture zone for various static loads on the simulator bone, for compression or distraction between the repositioned rings and for various mechanical properties during different stages of the bone regenerate formation (gelatinous, cartilaginous, trabecular and cortical bone remodeling). The obtained results allow us to estimate the permissible values of the external pressure on the bone and of the displacements of the Ilizarov fixator rings for different stages of the bone regeneration, based on the admittance criterion for the maximum of the stresses in the callus. The presented data can be used in a clinical condition for planning, realization and monitoring of the power modes for transosseous osteosynthesis with the external Ilizarov fixator.

Actin is a conserved structural protein that is expressed in all eukaryotic cells. When polymerized, it forms long filaments of fibrillar actin, or F-actin, which are involved in the formation of the cytoskeleton, in muscle contraction and its regulation, and in many other processes. The dynamic and mechanical properties of actin are important for interaction with other proteins and the realization of its numerous functions in the cell. We performed 204.8 ns long molecular dynamics (MD) simulations of an actin filament segment consisting of 24 monomers in the absence and the presence of MgADP at 300 K in the presence of a solvent and at physiological ionic strength using the AMBER99SBILDN and CHARMM36 force fields in the GROMACS software environment, using modern structural models as the initial structure obtained by high-resolution cryoelectron microscopy. MD calculations have shown that the stationary regime of fluctuations in the structure of the F-actin long segment is developed 80–100 ns after the start of the MD trajectory. Based on the results of MD calculations, the main parameters of the actin helix and its bending, longitudinal, and torsional stiffness were estimated using a section of the calculation model that is far enough away from its ends. The estimated subunit axial (2.72–2.75 nm) and angular (165–168^◦) translation of the F-actin helix, its bending (2.8–4.7 · 10⁻²⁶ N·m²), longitudinal (36–47·10⁻⁹ N), and torsional (2.6–3.1·10⁻²⁶ N·m²) stiffness are in good agreement with the results of the most reliable experiments. The results of MD calculations have shown that modern structural models of F-actin make it possible to accurately describe its dynamics and mechanical properties, provided that computational models contain a sufficiently large number of monomers, modern force fields, and relatively long MD trajectories are used. The inclusion of actin partner proteins, in particular, tropomyosin and troponin, in the MD model can help to understand the molecular mechanisms of such important processes as the regulation of muscle contraction.