Computer simulation of diffusion-controlled reactions in dispersions of spherical sinks

Abstract

The diffusion-controlled reaction rate of dispersions of overlapping (fully penetrable) and nonoverlapping static sinks are determined through computer simulations. The diffusive or random-walk motions of the solutes are simulated in continuum space based on the first passage time probability distribution. This method yields accurate results for the reduced diffusion-controlled reaction rate k/ks where ks represents the dilute concentration Smoluchowski limit. Values of k/ks over a wide range of sink concentrations are obtained. These ‘‘exact’’ data are compared with a number of approximate theories. The merits and the regimes of validity of these theories are determined.