INVERSION PROBLEM FOR DENSE CLASSICAL LIQUIDS - THE BINARY CASE

A few years ago Levesque, Weis, and Reatto (LWR) [D. Levesque, J.-J. Weis, and L. Reatto, Phys. Rev. Lett. 54, 451 (1985)] proposed an iterative procedure for the solution of the ''inversion problem'' of classical liquid state theory, i.e., the determination of an effective pair interaction from the pair structure. We present the generalization of this method to the binary case using in a first step computer simulation results instead of neutron-scattering data. We show that the LWR approach which is based on the modified hypernetted-chain approximation and on computer simulations also works successfully for two-component liquids even for rather high densities and nonadditive potentials. In order to guarantee a good accuracy of the simulation results and hence a satisfactory convergence of the procedure the number of particles of the minority component has to be sufficiently large for dilute systems.