分子筛中碳氢化合物扩散行为的分子模拟研究进展  

Research Progress of Molecular Simulations on the Diffusion of Hydrocarbon Chemicals in Zeolites

作　　者：杨光[1] 杜钰珏 柯俊 胡文德 王仰东[1] 王传明 谢在库[1] 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)

机构地区：[1]绿色化工与工业催化国家重点实验室,中国石油化工股份有限公司上海石油化工研究院,上海201208

出　　处：《化学反应工程与工艺》2022年第1期77-96,共20页Chemical Reaction Engineering and Technology

基　　金：国家自然科学基金项目(92045303,21673295)。

摘　　要：分子筛催化过程中反应物、产物以及中间体等分子在分子筛孔道内的扩散行为显著影响催化剂择形催化性能、限域效应、产物选择性和稳定性等。本文总结了近二十年来分子模拟技术在分子筛扩散研究中的应用进展。首先简单介绍以分子动力学模拟为代表的分子筛扩散研究方法,然后介绍了包括烷烃、烯烃和芳烃在内的单组分以及多组分碳氢化合物在分子筛中的扩散行为,详细论述了温度、客体分子负载量、分子筛拓扑结构、骨架刚柔性以及酸性等多种因素对扩散性能的影响,并对分子模拟技术在分子筛扩散研究中的应用进行了展望。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.

关 键 词：分子筛 碳氢化合物 扩散性能 分子模拟 单组分扩散 多组分扩散 

分 类 号：O643[理学—物理化学]