报告摘要：

　　A comprehensive understanding of the underlying recognition mechanism toward different shapes in molecular sorting and catalysis is unfortunately still missing, owing to the lack of structural and dynamic information under operating conditions. We here demonstrate that such difficulties can be overcome by state-of-the-art molecular dynamics simulations with atomistic details. Focusing on the Suzuki C-C coupling reaction catalyzed by Pd@meso-SiO2, we revealed that both aggregation ability and aggregating pattern of the reactants play the decisive role in controlling the shape selectivity, which are in turn mainly determined by the balance between the hydrophobicity and hydrophilicity of the reactants. We show that molecular modeling is a powerful tool for rational design of new mesoporous systems and for the control of catalytic reactions that are important for the petrochemical industry.