2020
Overview of recent advances in the understanding of molecular diffusion in nanoporous adsorbents using molecular simulation techniques (small molecules in zeolites, active carbons, metal organic frameworks, but also on catalysts with larger pores). After a brief description of the fundamentals and principles of the different atom-scale and mesoscopic methods, the review critically discusses the role/validation of force fields in assessing molecular thermodynamic and dynamical coefficients. The review provides a possible roadmap when undertaking a molecular simulation project devoted to transport in catalysts. Finally, other available approaches such as hierarchical simulations and upscaling strategies are introduced.
