Molecular Modeling and Simulation in Process Engineering (I)

The simulation of heterogeneous catalytic processes requires knowledge about elementary reactive steps. This includes reaction energies, transition structures and energy barriers as well as rate constants. Application of quantum mechanical techniques to elementary reactions in zeolites is complicated by the size of the unit cell and the large number of atoms in the unit cell. Our QM/MM hybrid method will be further developed and employed to estimate energy barriers and rates of hydrocarbon reactions in zeolites. Based on these results as well as on results for other steps such as diffusion obtained in different participating groups simulations of the complex catalytic process will become possible.