Gradient-Drive Diffusion of Multi-Atom Molecules Through Macromolecules and Membranes: LDRD 96-0021 Close-Out Report

The goals of this Laboratory Directed Research and Development (LDRD) effort were to develop and prototype a new molecular simulation method and companion parallel algorithm able to model diffusion of multi-atom molecules through macromolecules under conditions of a chemical potential gradient. At the start of the project no such method existed, thus many important industrial and technological materials problems where gradient driven diffusion of multi-atom molecules is the predominant phenomenon were beyond the reach of molecular simulation (e.g. diffusion in polymers, a fundamental problem underlying polymer degradation in aging weapons)