Kinetic equation for the processes of local reorganization of molecular systems with charged species

Abstract

A molecular dynamic theory based on the lattice-gas model for the local reorganization of multi-component systems containing charged species is considered. Expressions for the mono- and bimolecular stages of the elementary processes that describe chemical reactions and displacements and rotations of molecules in dense gases and liquids are derived, with consideration given to direct and indirect effects of the initiation of electron and proton transfer. The proposed kinetic equations describe small-scale restructuring of solutions containing components of different sizes under the influence of changes in the external parameters of the molecular system at the kinetic stage of evolution of the system. The theory retains the effects of direct spatial correlations in the distribution of all the components of the mixture with the help of pair distribution functions in the quasi-chemical approximation. The dynamics of the local reorganization of molecules includes the kinetic equations for the local densities and pair distribution functions. The equations derived are intended to describe liquid-phase reactions, ion charge exchange, mutual diffusion of components of different sizes in multicomponent solutions, extraction processes at liquid phase boundaries, and photochemical processes in condensed phases.