Using a group contribution method for predicting the conductivity of ionic liquids

• Main Authors: Polo Pan, 潘耀輝
• Other Authors: 陳伯寬
• Format: Others
• Language: zh-TW
• Published: 2012
• Online Access: http://ndltd.ncl.edu.tw/handle/39461479875232446722

碩士 === 崑山科技大學 === 材料工程研究所 === 100 === In recent years, the field of ionic liquids (ILs) has attracted increasing attention and investigation. Their use has steadily grown due to their many remarkable chemical and physical properties. The ability to predict the physicochemical properties of chemicals from their molecular structure has been one of the goals of scientists and engineers. One of the methods applied to this purpose is the quantitative structure-property relationship (QSPR). The main goal of QSPR studies is to find a relationship between the chemical structure of a compound and the properties of interest. A group contribution method is proposed to estimate conductivity of imidazolium based ILs containing hexafluorophosphate (PF6), tetrafluoroborate (BF4), bis(trifluoromethanesulfonyl) amide (CF3SO2) N, trifluoromethanesulfonate (CF3SO3), methyl sulfate (CH3SO4),trifluoroacetate (CF3COO), and [Cyanoiminomethylene] azanide (C2N3) anions, covering wide ranges of temperature. The correlation coefficient R2 is 0.9461. We hope that it can provide a systematic database of conductivity for ionic liquids. By performing QSPR, we can accelerate the development process of new ionic liquids with higher conductivity.