Molecular Modeling Study of Nitration over Zeolites

In response to the DOD request to design and develop novel catalysts to facilitate the synthesis of energetic materials and commercially viable products, it is proposed to undertake a detailed molecular modeling studies on the structures of various zeolites and the binding of organic compounds and inorganic cations with these zeolites. New force field will be developed for these zeolites suitable for molecular mechanics and molecular dynamics. Using advanced quantum, molecular mechanics and combined quantuin-molecular mechanics methods, a detailed studies will be performed on the nitration of aromatics on zeolites. The molecular mechanics method will be used to study the structures of acid leached zeolites in order to understand the pore sizes under various experimental conditions. These studies will provide valuable inf6rmation for selecting the proper catalysts for the synthesis of specific nitration products. This study will provide molecular models for choosing proper catalysts for nitration. These models can be used to design novel catalysts for extracting toxic materials such as metal ions and other organic compounds from the existing nitration processes