Abstract: In this paper，the advance in microstructure and structure-properties relationship investigation of molecular sieve (including microporous molecular sieve，mesoporous molecular sieve and micro-mesoporous molecular sieve) by using molecular simulation technology is reviewed. Furthermore，the importance and feasibility of using molecular simulation to study the microstructure and structure-properties relationship of the new micro-mesoporous molecular sieve，which has so many excellent properties，such as homogeneous mesoporous，large surface area，strong acidity and high hydrothermal stability are analyzed and discussed.

摘要： 综述了分子模拟技术在探索分子筛（包括微孔分子筛、介孔分子筛、中微双孔分子筛等）的微观结构及构-效关系方面的国内外研究进展，进而合理分析和预测了分子模拟技术在研究具有中孔孔道优势、大的比表面积、强酸性和高水热稳定性的新型中微双孔分子筛的微观结构及构-效关系中的重要性和可行性。