NUMERICAL-SOLUTION OF STRUCTURE INTEGRAL-EQUATION THEORIES FOR 2-DIMENSIONAL FLUID MIXTURES

A robust and efficient numerical method for solving the structure inte gral equation theories of two-dimensional (2D) fluid mixtures has been developed. It is a hybrid of the Newton-Raphson (NR) and Picard itera tions. The Jacobian matrix is calculated analytically. With crude init ial estimates, converged solutions are obtained in about 10-20 total N R iterations. The integral equations for 2D fluid mixtures with an arb itrary number of components can now be solved in practice. To illustra te the method, we have solved the Percus-Yevick equation for a binary hard-disc mixture which was previously treated with Monte Carlo simula tion.