Complexities in modeling of heterogeneous catalytic reactions.

Abstract: Catalysts are omnipresent in the chemical industry. Understanding of catalytic chemical reactions is crucial for a rational development of catalysts. The present paper describes approaches for simulating phenomena in heterogeneous catalysis on a molecular level. Modeling of porous structures and their fractal surfaces will be presented. Simulation of adsorption and diffusion of reactants and products inside the pores by means of various Monte Carlo and Molecular Dynamics algorithms is described, followed by quantum chemical methods for calculating reactions on the active centers. Optimization of pore structures and multiscaling procedures complete the picture. [Copyright &y& Elsevier]