Three-dimensional molecular simulation of chromatographic separations

A three-dimensional stochastic computer simulation has been developed in order to provide a detailed understanding of chromatographic separations. In this simulation, the migration of individual molecules is established through diffusion and convection within a fluid phase that is in contact with a surface, Molecular interaction and, hence, retention may arise by partitioning into permeable surfaces or by adsorption at solid surfaces. The molecular distribution and the corresponding zone profile may be examined and characterized by means of statistical moments at any specified time or spatial position during the simulation. This simulation provides a powerful and versatile model with which to characterize transport phenomena in complex chromatographic separation systems.