Simulations of adiabatic chemical reactions in condensed media

Algorithms of the simulation of adiabatic chemical reactions in condensed media have been developed. The time behavior of a newly introduced collective coordinate of the media has been studied for model reaction of electron excitation of a single active particle. Theoretical justification of the algorithms has been carried out. The dependence of correlation functions of the collective coordinate of media on temperature has been studied numerically. The dependency of the reaction rate on temperature has been numerically calculated based on the algorithms developed. The correspondence between the calculated rate-temperature curve and simple formulas of chemical kinetics has been shown.     

Monitoring stressed state of pipelines by magnetic parameters of metal

A method is described for assessing the residual life of pipelines and articles made of structural steels. Dependences between applied stresses and parameters of registered magnetic noises are shown. Criteria are suggested for assessing the in-service destruction of pipeline metal by its magnetic parameters.     

Simulation of quantum dynamics of a wave packet in a semiclassical limit

A new algorithm for modeling quantum dynamics of wave packets in a semiclassical limit was formulated and justified. The algorithm is valid in the case of two-particle systems and in the case of a single particle in any arbitrary central potential. The profile of the wave packet depending on the time for a single wave packet evolving in a one-dimensional (1D) Morse potential was obtained by direct computer simulations using the new algorithm. The results were compared with the calculation which was previously performed using the Initial Value Representation (IVR) method.     

Numerical simulation of two-particle resonant scattering with the formation of a molecular ion

Using numerical simulation, the process of formation of a positively charged molecular ion during resonant scattering of a positive ion by the intrinsic atom is considered. The method of calculation of physical characteristics of the process based on the notion of evolution of classic Ψ function of the system as classic evolution of all pairs of initial particles is suggested. Integrated characteristics of model processes of formation of the molecular ion are calculated. The probabilistic estimates of formation of the positive molecular ion of hydrogen are obtained.