中文摘要：

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。

英文摘要：

In this paper, the advance in microstructure and structure-properties relationship investigation of molecular sieve （including microporous molecular sieve, me~oporous 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.