(10h) Diffusion of Species in Nanostructures

In this work, we will describe a simulation effort to study diffusion of species in nanopores and nanotubes. As the fabrication process of nanostructures made giant progress, more and more applications are envisioned and realized. The use of nanostructure to control or direct the diffusion of species is not an exception to the rule. Nanoporous materials have captured the interest as electroded for fuel cells, the pores serving as a path for proton diffusion. Nanotechnology allows functionalizing surface with the aim of making the diffusion process a more effective one. The purpose of computer simulation is to test different alternative and explain the mechanisms that influence the diffusion process. Nanotubes is a different kind of nanostructure that is being investigated as possible host and carrier of species. For instance, drugs can be injected in the body inside nanotubes, specifically designed to deliver its load in the right place and at the right speed. However this is still in the drawing board, it has gain increased attention and molecular simulation made possible to test a number of conditions leading to the efficient performance of this system Molecular Dynamics simulation is used to study the diffusion of species as small as protons or as large as proteins. Different shapes, sizes, and chemical composition are treated and the effect on the diffusion process compared. Diffusion coefficients are provided based on velocity autocorrelation function and compared to available information.