Proposal Number: CTS-0413027 Principal Investigator: David Sholl Institution: Carnegie Mellon University
This research will focus on using atomically-detailed simulations of diffusion in zeolites in close connection with experimental studies to advance the understanding of macroscopic diffusion in nanoporous materials. Three closely linked topics will be examined: single-component diffusion of n-alkanes in silicalite, mixture diffusion of n-alkanes in silicalite, and effects of pore size and shape on mixture diffusion. Extensive atomistic simulations will be combined with membrane permeation experiments and neutron scattering experiments to self-consistently describe self and transport diffusion of n-alkanes in silicalite. Atomistic simulations will be combined with membrane permeation and neutron scattering experiments to assess the diffusion of multiple binary mixtures in silicalite. An extensive set of atomistic simulations will be performed to examine binary diffusion in a set of silica zeolites chosen to systematically vary pore size and connectivities. Similar simulations will be performed for carbon nanotubes, which are known to have very smooth pore walls, to probe the influence of pore wall corrugation. These simulations will greatly expand the variety of binary adsorbed mixtures for which data are available and provide stringent tests for the predictive models of mixture diffusion. In terms of the broader impacts, the proposed research will engage graduate students in an environment where they will develop strong communication skills and where close collaboration between theoretical and experimental participants is required. This work may lead to industrial applications in zeolite-based membrane separations.
