离子液体物化性质的理论研究方法与进展.pdfVIP

离子液体物化性质的理论研究方法及进展 1 曹宇，姚田，何志坚，姚舜，周敏，宋航* （四川大学化工学院，成都 610065 ） 摘要：目的 总结了近年离子液体物化性质的理论研究方法，为离子液体的目标性设计及其在药学研究领域 的应用提供参考。方法 对近年来国内外用于离子液体物化性质研究的各种理论计算方法的文献进行了简要 的介绍和总结，并且分析了各种方法在离子液体性质计算上的应用现状和未来发展趋势。结果与结论 离子 液体特殊的微观结构和宏观性状使其具有独特的理化性质。通过理论方法对其微观结构进行计算、分析可 以获得宏观性质与微观结构的内在联系。而通过 QSPR 这种独特的性质与结构特征的研究方法，使得目标 性离子液体的设计成为了可能。我们的整理和分析可以为今后的离子液体物化性质的研究以及新的离子液 体的设计提供一定的参考，其在药学研究领域必将拥有可观的发展空间与良好应用前景。 关键词：离子液体；药学研究；物化性质；理论研究 The Theoretical Research and Progress on Physical Chemistry Properties of Ionic Liquids Yu Cao, Tian Yao, Zhi-jian He, Shun Yao, Min Zhou, Hang Song* Department of Pharmaceutical and Biological Engineering, Sichuan University, 610065 Chengdu, China ABSTRACT: OBJECTIVE The calculation method to research physical chemistry properties of ionic liquids were concluded and it can provide the references of objective design and the application in the field of pharmaceutical research for researchers. METHOD Reports in recent years about theoretical research on ionic liquids properties were simply introduced and conclude. Moreover, the application and prospect of these methods to calculate properties of ionic liquids were also analyzed. RESULTS AND CONCLUSION The relationship between properties and micro-structure is very important and the micro-structure and properties of ionic liquids are very special. Using theoretical methods to study the micro-structure of ionic liquids are needed and it can find the relationship between the properties and structure. QSPR method can handle large amount data and it makes the object design by computer come true. The analysis of these researches about theoretical study of ionic liquids can give referenc