Abstract:

The diffusion in zeolites by using molecular simulation methods has become a new technology in recent years. Molecular simulation technique has contributed to greatly accelerated research on catalysis in a cost-effective manner. Typical methods of molecular simulation are reviewed. Molecular simulation of diffusion in zeolites are introduced in detail，including diffusion coefficients，inffluence factors of diffusion coefficients，application of diffusion interaction energy and transition state theory. In addition，the trend and challenges of molecular simulation technique in heterogeneous catalysis are also discussed.