No abstract

A quantum-chemical analysis of the effect of a constant magnetic field on radical formation in the processes of chain oxidation of organic compounds by molecular oxygen is presented. The calculation of the total electronic energies and thermodynamic functions of the compounds involved in the reactions was performed by the density functional method with the hybrid exchange-correlation functional of Becke, Lee, Yang and Parr DFT B3LYP/6-311G** using the NWChem software package. The effect of the magnetic field on the individual stages of chain oxidation is associated with the evolution of radical pairs. It is assumed that the dipole–dipole interaction in a radical pair is not averaged by the diffusion of radicals and should be taken into account. To a large extent, the magnetic field effect (MFE) value is influenced by the ratio between the relaxation time of the oscillatory-excited state in the radical pair (tvib) and the relaxation time of the inter-combination transitions (tst). Although the developed technique refers to liquid-phase reactions, it can be used to study the MFE for oxidation of biologically significant compounds in multiphase systems, such as micelles, liposomes and membranes.

No abstract

No abstract

Numerical simulation based on finite element analysis is now widely used during the design optimization of tires, thereby drastically reducing the time investment in the design process and improving tire performance because it is obtained from the optimized solution. Rubber material models that are used in numerical calculations of stress–strain distributions are nonlinear and may include several parameters. The relations of these parameters with rubber formulations are usually unknown, so the designer has no information on whether the optimal set of parameters is reachable by the rubber technological possibilities. The aim of this work was to develop such relations. The most common approach to derive the equation of the state of rubber is based on the expansion of the strain energy in a series of invariants of the strain tensor. Here, we show that this approach has several drawbacks, one of which is problems that arise when trying to build on its basis the quantitative relations between the rubber composition and its properties. An alternative is to use a series expansion in orthogonal functions, thereby ensuring the linear independence of the coefficients of elasticity in evaluation of the experimental data and the possibility of constructing continuous maps of “the composition to the property.” In the case of orthogonal Legendre polynomials, the technique for constructing such maps is considered, and a set of empirical functions is proposed to adequately describe the dependence of the parameters of nonlinear elastic properties of general-purpose rubbers on the content of the main ingredients. The calculated sets of parameters were used in numerical tire simulations including static loading, footprint analysis, braking/acceleration, and cornering and also in design optimization procedures.