Research Progress of Molecular Simulations on the Diffusion of Hydrocarbon Chemicals in Zeolites
YANG Guang, DU Yujue, KE Jun, HU Wende, WANG Yangdong, WANG Chuanming, XIE Zaiku
State Key Laboratory of Green Chemical Industry and Industrial Catalysis, Shanghai Research Institute of Petrochemical Technology, SINOPEC, Shanghai 201208, China
Abstract：The diffusion of reactants, products and intermediates in the pores or channels of zeolites strongly affect the shape selectivity of zeolites, spatial confinement effect, catalytic selectivity and stability in zeolite catalysis. In this work, the application progress of the molecular simulation approach on the study of the diffusion of hydrocarbons in zeolites during last two decades was summarized. The approaches to address zeolite diffusion like molecular dynamics simulation were first introduced briefly. Then the diffusion behavior of single component and multi-component hydrocarbons including alkanes, alkenes and aromatics in different zeolites was presented. The effects of temperature, guest molecule loading, zeolite framework structure, zeolite framework flexibility and acidity on the diffusion performance were described in detail. And some prospects on the application of molecular simulation approach in zeolite diffusion were provided.
YANG Guang,DU Yujue,KE Jun et al. Research Progress of Molecular Simulations on the Diffusion of Hydrocarbon Chemicals in Zeolites[J]. Chemical Reaction Engineering and Technology, 2022, 38(1): 77-96.
