Radial Distribution Functions for Molecules in the Universal Equation of State Model for Gaseous/Fluid/Condensed Systems

详细

Analytical expressions and a numerical method for calculation of distribution functions of hard spheres g_ij(r) based on inverting the Laplace transform for functions rg_ij(r) obtained from the Percus—Yevick equation are obtained. The method for calculation of radial distribution functions is applicable for any distances between hard spheres; it is verified by comparison of numerical results and Monte Carlo simulations. The application of the developed method for calculation of the radial distribution functions of metal atoms is demonstrated. Distribution functions are required to construct a universal theoretical model of equation of state capable of describing both dense multicomponent gas and condensed substances (liquid or solid phases) with high accuracy which is substantially faster than computer experiments (Monte Carlo and molecular dynamics methods).