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

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