Radial distribution functions of non-additive hard sphere mixtures via Percus' test particle route.

Using fundamental density functional theory we calculate the partial radial distribution functions, g(ij)(r), of a binary non-additive hard sphere mixture using either Percus' test particle approach or inversion of the analytic structure factor obtained via the Ornstein-Zernike route. We find good agreement between the theoretical results and Monte Carlo simulation data for both positive and moderate negative non-additivities. We investigate the asymptotic, [Formula: see text], decay of the g(ij)(r) and show that this agrees with the analytic analysis of the contributions to the partial structure factors in the plane of complex wavevectors. We find the test particle density profiles to be free of unphysical artefacts, contrary to earlier reports.