NUMERICAL-SOLUTION OF THE BORN-GREEN-YVON EQUATION FOR THE RESTRICTED PRIMITIVE MODEL OF IONIC-SOLUTIONS

The Born-Green-Yvon integral equation under the Kirkwood superposition approximation is formulated for the restricted primitive model of electrolyte solutions. An iterative solution of this equation is discussed and results are presented for 1:1 and 2:2 electrolytes at concentrations up to 2 M. Various thermodynamic quantities are calculated and compared to hypernetted chain and Monte Carlo data. Agreement is found to be very good for both 1:1 electrolyte and 2:2 electrolyte solutions, except at the higher concentrations of 2:2 electrolyte solutions. It is suggested that the BGY formalism can provide numerically accessible theories for more complex Coulombic systems. © 1979 American Chemical Society.