Work in the active area of grand canonical molecular dynamics methods was first briefly reviewed followed by an overview of the dual control volume grand canonical molecular dynamics method, designed to enable the dynamic simulation of a system with a steady-state chemical potential gradient. A short review of the methods and systems used to prototype the dual control volume grand canonical molecular dynamics method and its parallel implementation follows. Finally a novel implementation of the dual control volume grand canonical molecular dynamics method was presented which permitted the establishment of a steady-state chemical potential gradient in a multi-component system without having to insert or delete one of the components.

Direct Molecular Simulation of Gradient-Driven Diffusion. Thompson, A.P., Ford, D.M., Heffelfinger, G.S.: Journal of Chemical Physics, 1998, 109, 6406