分子模拟在分子筛的结构优化及催化领域的研究

摘要

本文综述了分子模拟技术在分子筛结构构建和催化应用中的研究,简要介绍了分子筛的结构及改性,详细介绍了分子筛在吸附、扩散过程、异构化领域的国内外研究现状,进而合理分析和预测了分子筛应用的研究方向,以便更好的指导工业生产.%In this paper,the application research over zeolites by using molecular simulation technology is reviewed.The structure of zeolite was introduced briefly.Emphasis was placed on the applications in adsorption,diffusion,isomerization and related software information to explore the structures of surface active sites,to reasonable analysis and predict research direction of molecular simulation technology in catalysis in order to better guide the industrial production.