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Molecular-level simulation is used to gain insight into the adsorption and transport of small penetrants in nanoporous materials such as zeolites, carbon molecular sieves, and polymers with the ultimate goal of rational design of materials for gas separation.
Another major area of interest is the adsorption behavior of volatile organic compounds and water on soil surfaces which complements experimental work being done in the department.
In each case, new simulation techniques and theoretical approaches allow us to make a better connection between molecular-level time and length scales and those familiar to the process engineer. Parallel computation is used to further enhance these capabilities.
