Molecular Transport in Nanostructured Materials: A Hierarchical Approach to Design Nanostructured Membranes

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The goal of this project is to understand and quantitatively predict the transport of small molecules through nanostructred material by an ab inito hierarchical approach. This is being achieved by combining quantum mechanics with statistical mechanics and molecular dynamics simulations to accurately predict thermodynamic solubilities and short-time tracer diffusivities in model nanostructred membranes. Novel methods for predicting the nanostructure of NPCs is being developed and validated. The information from this molecular modeling is being used within the context of generalized hydrodynamics and transition state theory to predict macroscopic permeability. These predictions are then validated by comparison to ongoing experiments on supported nanoporous carbon membranes and supported polymer-inorganic membranes. The results will provide a rational framework for designing nanostructred membranes to meet current and future challenges in separation science.