An algorithm permitting the implementation of dual control volume grand canonical molecular dynamics on massively parallel architectures was presented. Dual control volume grand canonical molecular dynamics could be thought of as hybridization of molecular dynamics and grand canonical Monte Carlo and was developed to make possible the simulation of gradient-driven diffusion. The method had broad application to such problems as membrane separations, drug delivery systems, diffusion in polymers and zeolites, etc. The massively parallel algorithm for the dual control volume grand canonical molecular dynamics method was implemented in a code named LADERA which employs the short range Lennard-Jones potential for pure fluids and multi-component mixtures including bulk and confined (single pore as well as amorphous solid materials) systems. Like dual control volume grand canonical molecular dynamics, LADERA's massively parallel algorithm could be thought of as a hybridization of two different algorithms, spatial molecular dynamics and spatial grand canonical Monte Carlo. The dual control volume grand canonical molecular dynamics method was described fully followed by the dual control volume grand canonical molecular dynamics parallel algorithm employed in LADERA. The scaling characteristics of the MP algorithm were presented together with the results of the application of LADERA to ternary and quaternary Lennard-Jones mixtures.

Massively Parallel Dual Control Volume Grand Canonical Molecular Dynamics with LADERA I. Gradient Driven Diffusion in Lennard-Jones Fluids. Heffelfinger, G.S., Ford, D.M.: Molecular Physics, 1998, 94[4], 659-71