SIMULATING THE BEHAVIOR OF ORGANIC-MOLECULES IN ZEOLITES

The interactions between microporous materials and organic molecules are critical in many industrial processes. Molecular modeling is widely employed in understanding these interactions and in making predictions for systems yet to be explored experimentally. Computational techniques suitable for the analysis of zeolite-sorbate interactions are summarized and recent studies described. Applications highlighting the impact of molecular modeling in rationalizing zeolite templating, shape selectivity and transport properties are provided.