Recent developments in the molecular modeling of diffusion in nanoporous materials

Abstract Molecular modeling has become a useful and widely used tool to predict diffusion coefficients of molecules adsorbed in the pores of zeolites and other nanoporous materials. These simulations also provide detailed, molecular-level information about sorbate structure, dynamics, and diffusion mechanisms. We review recent advances in this field, including prediction of various transport coefficients (Fickian, Onsager, Maxwell–Stefan) for single-component and multicomponent systems from equilibrium and non-equilibrium molecular dynamics (MD) simulations, elucidation of anomalous diffusion effects induced by the confining pore structure, and prediction of slow diffusion processes beyond the reach of MD simulations. Keywords: Molecular modelingNanoporous materialsDiffusionZeolitesMetal-organic frameworks Acknowledgements This work has been supported by the National Science Foundation (CTS-0302428 and CTS-0507013). We thank R. Krishna for valuable suggestions and comments on the manuscript and D. S. Sholl for providing the data of figure 14.