Abstract: Titania is a new advanced metal oxide with favorable thermal and chemical stability，and is widely used in many fields such as photocatalyst，photoelectrical material，catalyst support，filler in composites.However，there are many difficulties in the applications of titania，while experiments could not explain the molecular interaction mechanism of these difficulties.Molecular simulation may give researchers an insight into the influence of micro-structure on apparent properties.This paper presents a brief review of the computer simulation investigation of the relationship between micro-structure and properties of titania，including wettability，catalysis reactivity and effect of confinement.

摘要： 二氧化钛是一种具有良好热稳定性和化学稳定性的金属氧化物材料，可用作光催化剂、光电材料、催化剂载体、复合材料中的填充剂或惰性组分等。然而二氧化钛材料在工业应用中常存在难题，实验表征手段又不能够很好地认识这些困难背后隐藏的分子相互作用的机理。分子模拟技术有助于在分子尺度了解二氧化钛材料的微观结构对其性质的影响。本文在总结已有工作的同时从二氧化钛材料润湿性、催化反应活性、受限条件特殊性质3个方面入手介绍了利用分子模拟手段研究二氧化钛表观性质与微观结构间的联系。