Calculation of distribution functions for two-component rigid-sphere molecules of a fluid

Abstract

Analytical expressions are derived and a computational algorithm and program for calculating distribution functions of rigid spheres g ij (r) necessary for calculations of the thermodynamic parameters of a binary fluid mixture are developed in the context of perturbation theory using the procedure based on the inversion of the Laplace transform for functions rg ij (r) obtained from the Percus-Yevick equation.

Application of a Theoretical Model of State Equation for Calculation of N2, O2, and CO2 Shock Adiabatic Curves

“…The technique presented here is based on the KLRR thermodynamic perturbation theory generalized to the case of two-component systems of interest to us. The reliability and the efficiency of the theoretical equation of state model for a two-component fluid (2f-model) proposed in [9,10] with the Exp-6 potentials was proved by good agreement with the results obtained by the MC method in a wide range of thermodynamic fluid states.…”

“…Then values of all necessary thermodynamic parameters can be determined by calculating the corresponding derivatives of the Helmholtz energy. The method that can be used to calculate accurately the excess Helmholtz energy of a two-component system consisting of molecules of two types that interact with each other with paired spherically symmetric intermolecular potentials φ ij (r) (the subscripts i and j indicate the type of molecules) was described in detail in [9,10]. The technique presented here is based on the KLRR thermodynamic perturbation theory generalized to the case of two-component systems of interest to us.…”