Applications of Molecular Dynamics and Transition State Theory to the Simulation of Diffusion in Zeolites

Abstract

The applications of molecular dynamics (MD) and transition state theory (TST) for determining diffusion coefficients of small molecules in zeolites is discussed. Comparisons of predicted and experimentally observed diffusion coefficients for Xe, CH 4 , C 4 H 10 , and C 6 H 14 show favorable agreement. It is also demonstrated that considerable savings in computational cost are obtained by the use of TST instead of MD.