Purpose. To determine the change dependency of the potential energy of the chemical bond of a diatomic molecule on the value of the point charge and its distance to the bond using quantum mechanical calculation. Methodology. Numerical simulation of a quantum mechanical system consisting of a point charge and a diatomic molecule interacting with each other. Findings. The quantum-mechanical problem of the effect of an external Coulomb center on the chemical bond of diatomic molecules is solved. Originality. A quantum mechanical model of a physical system consisting of three interacting Coulomb centers (there is a chemical bond between two of them) is developed. The model makes it possible to understand the dynamics of the interaction of a molecule with an ion, the charge of which can be characterized by either integers or fractional numbers. The change in the energy of the chemical bond in the ion field depending on the distance to the bond and the magnitude of the charge is established. Practical value. The developed technique for calculating the energy of a chemical bond as a function of the magnitude of the electric charge was used in the development of the method for growing single crystals of metastable diamond, in calculating the limits of the chemical bond stability in metal azides, in developing the way of additional harmful gases formation during rock blasting and in calculating the stability of nanoscale hydrocarbon chains in coal, and others. The method can be used to decide on the catalyst and control the catalytic reactions.

No abstract

No abstract

Introduction: Within the framework of the phenomenological theory of phase transitions of the second kind of Ginzburg-Landau, the kinetics of ordering of a rapidly quenched highly nonequilibrium domain structure is considered using the lithium tantalate and lithium niobate crystals as an example. Experimental: Using the statistical approach, evolution equations describing the formation of the domain structure under the influence of a high-frequency alternating electric field in the form of a standing wave were obtained. Numerical analysis has shown the possibility of forming thermodynamically stable mono- and polydomain structures. It turned out that the process of relaxation of the system to the state of thermodynamic equilibrium can proceed directly or with the formation of intermediate quasi-stationary polydomain asymmetric phases. Results: It is shown that the formation of Regular Domain Structures (RDS) is of a threshold character and occurs under the influence of an alternating electric field with an amplitude less than the critical value, whose value depends on the field frequency. The conditions for the formation of RDSs with a micrometer spatial scale were determined. Conclusion: As shown by numerical studies, the RDSs obtained retain their stability, i.e. do not disappear even after turning off the external electric field. Qualitative analysis using lithium niobate crystals as an example has shown the possibility of RDSs formation in high-frequency fields with small amplitude under resonance conditions

No abstract

The formation kinetics of open half-monolayer films on solid substrates is studied by the deposition of particles from a gaseous (vapor) phase to a cold substrate (room temperature) provided the lateral interaction between the particles of adsorbed layer (adlayer) is attractive. A detailed analysis of two limiting cases is presented: when the half-monolayer film formation rate is limited by the adsorption of particles from the gas phase and when the formation of the half-monolayer film surface is determined by the rate of surface diffusion of the adsorbed particles. The asymptotic analysis of the coverage dispersion evolution and the characteristic spatial scale of coverage inhomogeneities at the early and late stages of relaxation of a submonolayer film after quenching under the spinodal is carried out. It is found that separation of the adlayer occurs, so inhomogeneities of submonolayer films at the later stages of the process tend to equilibrium values of coverage in any case. However, asymptotic and numerical analysis shows that in the second case for some relationship between the kinetic and thermodynamic parameters of the adlayer an intermediate asymptotic relaxation process can be observed. It testifies to a kinetic slowdown of the separation process at the spinodal values of coverages. This fact manifests as the appearance of the intermediate plateau in the evolution curves for the coverage dispersion and nonmonotonic change of the characteristic spatial scale of coverage inhomogeneities. Moreover, at the early stages of the coverage evolution, the incubation period is revealed in the development of its inhomogeneities. It is shown that at the later stages of the separation of the half-monolayer film, the characteristic spatial scale of coverage inhomogeneities increases with time according to the law τ {1/2} and the width of the transition region between enriched and depleted regions of adlayer decreases as 1/τ {1/2}.

No abstract

No abstract