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The basic subset of two-stage Rosenbrock schemes with complex coefficients for numerical solution of autonomous systems of ordinary differential equations (ODE) has been considered. Numerical realization of such schemes requires one LU-decomposition, two computations of right side function and one computation of Jacoby matrix of the system per one step. The full theoretical investigation of accuracy and stability of such schemes have been done. New A-stable methods of the 3-rd order of accuracy with different properties have been constructed. There are high order L-decremented schemes as well as schemes with simple estimation of the main term of truncation error which is necessary for automatic evaluation of time step. Testing of new methods has been performed.

Equations of motion in Newtonian and Hamiltonian forms are used for classical molecular dynamics simulation of particle system time evolution. When Newton equations of motion are used for finding of particle coordinates and velocities in $N$-particle system it takes to solve $3N$ ordinary differential equations of second order at every time step. Traditionally numerical schemes of Verlet method are used for solving Newtonian equations of motion of molecular dynamics. A step of integration is necessary to decrease for Verlet numerical schemes steadiness conservation on sufficiently large time intervals. It leads to a significant increase of the volume of calculations. Numerical schemes of Verlet method with Hamiltonian conservation control (the energy of the system) at every time moment are used in the most software packages of molecular dynamics for numerical integration of equations of motion. It can be used two complement each other approaches to decrease of computational time in molecular dynamics calculations. The first of these approaches is based on enhancement and software optimization of existing software packages of molecular dynamics by using of vectorization, parallelization and special processor construction. The second one is based on the elaboration of efficient methods for numerical integration for equations of motion. A procedure for constructing of explicit, implicit and symmetric symplectic numerical schemes with given approximation accuracy in relation to integration step for solving of molecular dynamic equations of motion in Hamiltonian form is proposed in this work. The approach for construction of proposed in this work procedure is based on the following points: Hamiltonian formulation of equations of motion; usage of Taylor expansion of exact solution; usage of generating functions, for geometrical properties of exact solution conservation, in derivation of numerical schemes. Numerical experiments show that obtained in this work symmetric symplectic third-order accuracy scheme conserves basic properties of the exact solution in the approximate solution. It is more stable for approximation step and conserves Hamiltonian of the system with more accuracy at a large integration interval then second order Verlet numerical schemes.

Comparative analysis of two numerical methods for simulation of unsteady natural convection and thermal surface radiation within a differentially heated cubical cavity has been carried out. The considered domain of interest had two isothermal opposite vertical faces, while other walls are adiabatic. The walls surfaces were diffuse and gray, namely, their directional spectral emissivity and absorptance do not depend on direction or wavelength but can depend on surface temperature. For the reflected radiation we had two approaches such as: 1) the reflected radiation is diffuse, namely, an intensity of the reflected radiation in any point of the surface is uniform for all directions; 2) the reflected radiation is uniform for each surface of the considered enclosure. Mathematical models formulated both in primitive variables “velocity–pressure” and in transformed variables “vector potential functions – vorticity vector” have been performed numerically using finite volume method and finite difference methods, respectively. It should be noted that radiative heat transfer has been analyzed using the net-radiation method in Poljak approach.

Using primitive variables and finite volume method for the considered boundary-value problem we applied power-law for an approximation of convective terms and central differences for an approximation of diffusive terms. The difference motion and energy equations have been solved using iterative method of alternating directions. Definition of the pressure field associated with velocity field has been performed using SIMPLE procedure.

Using transformed variables and finite difference method for the considered boundary-value problem we applied monotonic Samarsky scheme for convective terms and central differences for diffusive terms. Parabolic equations have been solved using locally one-dimensional Samarsky scheme. Discretization of elliptic equations for vector potential functions has been conducted using symmetric approximation of the second-order derivatives. Obtained difference equation has been solved by successive over-relaxation method. Optimal value of the relaxation parameter has been found on the basis of computational experiments.

As a result we have found the similar distributions of velocity and temperature in the case of these two approaches for different values of Rayleigh number, that illustrates an operability of the used techniques. The efficiency of transformed variables with finite difference method for unsteady problems has been shown.

We consider a numerically stable direct multiplicative algorithm of solving linear equations systems, which takes into account the sparseness of matrices presented in a packed form. The advantage of the algorithm is the ability to minimize the filling of the main rows of multipliers without losing the accuracy of the results. Moreover, changes in the position of the next processed row of the matrix are not made, what allows using static data storage formats. Linear system solving by a direct multiplicative algorithm is, like the solving with $LU$-decomposition, just another scheme of the Gaussian elimination method implementation.

In this paper, this algorithm is the basis for solving the following problems:

Problem 1. Setting the descent direction in Newtonian methods of unconditional optimization by integrating one of the known techniques of constructing an essentially positive definite matrix. This approach allows us to weaken or remove additional specific difficulties caused by the need to solve large equation systems with sparse matrices presented in a packed form.

Problem 2. Construction of a new mathematical formulation of the problem of quadratic programming and a new form of specifying necessary and sufficient optimality conditions. They are quite simple and can be used to construct mathematical programming methods, for example, to find the minimum of a quadratic function on a polyhedral set of constraints, based on solving linear equations systems, which dimension is not higher than the number of variables of the objective function.

Problem 3. Construction of a continuous analogue of the problem of minimizing a real quadratic polynomial in Boolean variables and a new form of defining necessary and sufficient conditions of optimality for the development of methods for solving them in polynomial time. As a result, the original problem is reduced to the problem of finding the minimum distance between the origin and the angular point of a convex polyhedron, which is a perturbation of the $n$-dimensional cube and is described by a system of double linear inequalities with an upper triangular matrix of coefficients with units on the main diagonal. Only two faces are subject to investigation, one of which or both contains the vertices closest to the origin. To calculate them, it is sufficient to solve $4n – 4$ linear equations systems and choose among them all the nearest equidistant vertices in polynomial time. The problem of minimizing a quadratic polynomial is $NP$-hard, since an $NP$-hard problem about a vertex covering for an arbitrary graph comes down to it. It follows therefrom that $P = NP$, which is based on the development beyond the limits of integer optimization methods.

In present paper we reexamine the properties of CABARET numerical scheme formulated for a weakly compressible fluid flow basing the results of free shear layer modeling. Kelvin–Helmholtz instability and successive generation of two-dimensional turbulence provide a wide field for a scheme analysis including temporal evolution of the integral energy and enstrophy curves, the vorticity patterns and energy spectra, as well as the dispersion relation for the instability increment. The most part of calculations is performed for Reynolds number $\text{Re} = 4 \times 10^5$ for square grids sequentially refined in the range of $128^2-2048^2$ nodes. An attention is paid to the problem of underresolved layers generating a spurious vortex during the vorticity layers roll-up. This phenomenon takes place only on a coarse grid with $128^2$ nodes, while the fully regularized evolution pattern of vorticity appears only when approaching $1024^2$-node grid. We also discuss the vorticity resolution properties of grids used with respect to dimensional estimates for the eddies at the borders of the inertial interval, showing that the available range of grids appears to be sufficient for a good resolution of small–scale vorticity patches. Nevertheless, we claim for the convergence achieved for the domains occupied by large-scale structures.

The generated turbulence evolution is consistent with theoretical concepts imposing the emergence of large vortices, which collect all the kinetic energy of motion, and solitary small-scale eddies. The latter resemble the coherent structures surviving in the filamentation process and almost noninteracting with other scales. The dissipative characteristics of numerical method employed are discussed in terms of kinetic energy dissipation rate calculated directly and basing theoretical laws for incompressible (via enstrophy curves) and compressible (with respect to the strain rate tensor and dilatation) fluid models. The asymptotic behavior of the kinetic energy and enstrophy cascades comply with two-dimensional turbulence laws $E(k) \propto k^{−3}, \omega^2(k) \propto k^{−1}$. Considering the instability increment as a function of dimensionless wave number shows a good agreement with other papers, however, commonly used method of instability growth rate calculation is not always accurate, so some modification is proposed. Thus, the implemented CABARET scheme possessing remarkably small numerical dissipation and good vorticity resolution is quite competitive approach compared to other high-order accuracy methods

One- and two-dimensional hydrodynamic models of turbulent transfer within the atmospheric surface layer under neutral thermal stratification are considered. Both models are based on the solution of system of the timeaveraged equations of Navier – Stokes and continuity using a 1.5-order closure scheme as well as equations for turbulent kinetic energy and the rate of its dissipation. The influence of the upper and lower boundary conditions on vertical profiles of wind speed and turbulence parameters within the atmospheric surface layer was derived using an one-dimensional model usually applied in case of an uniform ground surface. The boundary conditions in the model were prescribed in such way that the vertical wind and turbulence patterns were well agreed with widely used logarithmic vertical profile of wind speed, linear dependence of turbulent exchange coefficient on height above ground surface level and constancy of turbulent kinetic energy within the atmospheric surface layer under neutral atmospheric conditions. On the basis of the classical one-dimensional model it is possible to obtain a number of relationships which link the vertical wind speed gradient, turbulent kinetic energy and the rate of its dissipation. Each of these relationships can be used as a boundary condition in our hydrodynamic model. The boundary conditions for the wind speed and the rate of dissipation of turbulent kinetic energy were selected as parameters to provide the smallest deviations of model calculations from classical distributions of wind and turbulence parameters. The corresponding upper and lower boundary conditions were used to define the initial and boundary value problem in the two-dimensional hydrodynamic model allowing to consider complex topography and horizontal vegetation heterogeneity. The two-dimensional model with selected optimal boundary conditions was used to describe the spatial pattern of turbulent air flow when it interacted with the forest edge. The dynamics of the air flow establishment depending on the distance from the forest edge was analyzed. For all considered initial and boundary value problems the unconditionally stable implicit finite-difference schemes of their numerical solution were developed and implemented.

A set of implicit difference schemes on the five-pointwise stensil is under construction. The analysis of properties of difference schemes is carried out in a space of undetermined coefficients. The spaces were introduced for the first time by A. S. Kholodov. Usually for properties of difference schemes investigation the problem of the linear programming was constructed. The coefficient at the main term of a discrepancy was considered as the target function. The optimization task with inequalities type restrictions was considered for construction of the monotonic difference schemes. The limitation of such an approach becomes clear taking into account that approximation of the difference scheme is defined only on the classical (smooth) solutions of partial differential equations.

The functional which minimum will be found put in compliance to the difference scheme. The functional must be the linear on the difference schemes coefficients. It is possible that the functional depends on net function – the solution of a difference task or a grid projection of the differential problem solution. If the initial terms of the functional expansion in a Taylor series on grid parameters are equal to conditions of classical approximation, we will call that the functional will be the generalized condition of approximation. It is shown that such functionals exist. For the simple linear partial differential equation with constant coefficients construction of the functional is possible also for the generalized (non-smooth) solution of a differential problem.

Families of functionals both for smooth solutions of an initial differential problem and for the generalized solution are constructed. The new difference schemes based on the analysis of the functionals by linear programming methods are constructed. At the same time the research of couple of self-dual problems of the linear programming is used. The optimum monotonic difference scheme possessing the first order of approximation on the smooth solution of differential problem is found. The possibility of application of the new schemes for creation of hybrid difference methods of the raised approximation order on smooth solutions is discussed.

The example of numerical implementation of the simplest difference scheme with the generalized approximation is given.

A numerically stable direct multiplicative method for solving systems of linear equations that takes into account the sparseness of matrices presented in a packed form is considered. The advantage of the method is the calculation of the Cholesky factors for a positive definite matrix of the system of equations and its solution within the framework of one procedure. And also in the possibility of minimizing the filling of the main rows of multipliers without losing the accuracy of the results, and no changes are made to the position of the next processed row of the matrix, which allows using static data storage formats. The solution of the system of linear equations by a direct multiplicative algorithm is, like the solution with LU-decomposition, just another scheme for implementing the Gaussian elimination method.

The calculation of the Cholesky factors for a positive definite matrix of the system and its solution underlies the construction of a new mathematical formulation of the unconditional problem of quadratic programming and a new form of specifying necessary and sufficient conditions for optimality that are quite simple and are used in this paper to construct a new mathematical formulation for the problem of quadratic programming on a polyhedral set of constraints, which is the problem of finding the minimum distance between the origin ordinate and polyhedral boundary by means of a set of constraints and linear algebra dimensional geometry.

To determine the distance, it is proposed to apply the known exact method based on solving systems of linear equations whose dimension is not higher than the number of variables of the objective function. The distances are determined by the construction of perpendiculars to the faces of a polyhedron of different dimensions. To reduce the number of faces examined, the proposed method involves a special order of sorting the faces. Only the faces containing the vertex closest to the point of the unconditional extremum and visible from this point are subject to investigation. In the case of the presence of several nearest equidistant vertices, we investigate a face containing all these vertices and faces of smaller dimension that have at least two common nearest vertices with the first face.

Reduction of the fire hazard of polymeric materials is one of the important scientific and technical problems. Since complexity of experimental procedures associated with flame spread, establishing reacting flows theoretical basics turned out to be crucial field of modern fundamental science. In order to determine parameters of flame spread over solid combustible materials numerical modelling methods have to be improved. Large amount of physical and chemical processes taking place needed to be resolved not just separately one by one but in connection with each other in gas and solid phases.

Upward flame spread over vertical solid combustible material is followed by unsteady eddy structures of gas flow in the vicinity of flame zone caused by thermal instability and natural convection forces accelerating hot combustion products. At every moment different amount of heat energy is transferred from hot gas-phase flame to solid material because of eddy flow structures. Therefore, satisfactory heat flux and eddy flow modelling are important to estimate flame spread rate.

In the current study we evaluated parameters of numerical method for flame spread over solid combustible material problem taking into account coupled nature of complex interaction between gas phase, solid material and eddy flow resulted from natural convection. We studied aspects of different approximation schemes used in differential equations integration process over space and time, of fields relaxation during iterations procedure carried out inside time step, of different time step values.

Mathematical model formulated allows to simulate flame spread over solid combustible material. Fluid dynamics is modeled by Navier – Stokes system of equations, eddy flow is described by combined turbulent model RANS–LES (DDES), turbulent combustion is resolved by modified turbulent combustion model Eddy Break-Up taking into account kinetic effects, radiation transfer is modeled by spherical harmonics method of first order approximation (P1). The equations presented are solved in OpenFOAM software.

This paper is devoted to the application of the method of numerical solution of the Boltzmann equation for the solution of the problem of modeling the behavior of radionuclides in the cavity of the interelectric gap of a multielement electrogenerating channel. The analysis of gas-kinetic processes of thermionic converters is important for proving the design of the power-generating channel. The paper reviews two constructive schemes of the channel: with one- and two-way withdrawal of gaseous fission products into a vacuum-cesium system. The analysis uses a two-dimensional transport equation of the second-order accuracy for the solution of the left-hand side and the projection method for solving the right-hand side — the collision integral. In the course of the work, a software package was implemented that makes it possible to calculate on the cluster architecture by using the algorithm of parallelizing the left-hand side of the equation; the paper contains the results of the analysis of the dependence of the calculation efficiency on the number of parallel nodes. The paper contains calculations of data on the distribution of pressures of gaseous fission products in the gap cavity, calculations use various sets of initial pressures and flows; the dependency of the radionuclide pressure in the collector region was determined as a function of cesium pressures at the ends of the gap. The tests in the loop channel of a nuclear reactor confirm the obtained results.