The Role of Molecular Mechanics and Dynamics Methods in the Development of Zeolite Catalytic Processes

Computational techniques based on molecular mechanics and dynamics can be effectively exploited for supporting the development of new processes based on the use of zeolite-based catalysts. The availability of efficient modeling tools and accurate energy parameters (force fields) allows the shape selectivity properties of zeolites to be rapidly evaluated and even predicted. This may limit the otherwise onerous and time-consuming experimental screening tests, increasing in the same time the probability to successfully identify the most promising catalyst for a given reaction. Some case studies are here reported illustrating the role of computational techniques in the development of new processes for the synthesis of cumene, 2,6-dimethylnaphtahlene, mesitylene and durene.