使用基團貢獻法預測離子液體的電導率

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

潘耀輝(Polo Pan)

指導教授 ： 陳伯寬

崑山科技大學/工程學院/材料工程研究所/碩士(2012年)

https://doi.org/10.6828/KSU.2012.00013

摘要

離子液體由於其優越的性能目前已成為多個領域的研究熱點，但其電導率基礎資料的缺乏是其應用的障礙之一，除實驗測定外，基團貢獻等方法也為設計和篩選 離子液體提供了重要的性質預測方法。採用相對簡單的質性相關性區分離子液體不同基團的連接方式，在考慮離子液體的結構特徵基礎上利用相對成熟的基團貢獻法，建立了一個新的基團貢獻模型，用於預測離子液體的電導率。研究中對於 13 種咪唑離子液體電導率預測結果的相關係數 R2 為0.9461，證明建立的模型可用於預測離子液體的電導率。

關鍵字

離子液體 ； 咪唑 ； 電導率 ； 基團貢獻法

並列摘要

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.

並列關鍵字

ionic liquid ； imidazole ； conductivity ； group contribution method

參考文獻

[1] 陳伯寬，離子液體及其在化學工業的應用，化工技術，225期 (2011) 156-167.

[3] J.G. Huddleston, A.E. Visser, W.M. Reichert. Characterization and comparison of hydrophilic and hydrophobic room temperature ionic liquids incorporating the imidazolium cation. Green Chem., 3 (2001) 156-164.

[4] K.R. Seddon, A. Stark, M.-J. Torres. Influence of chloride, water, and organic solvents on the physical properties of ionic liquids. Pure Appl. Chem., 72 (2000) 2275-2287.

[5] H. Ohno. Molten Salt Type Polymer Electolytes J. Electrochim. Acta, 46(2001) 1407-1411.

[6] P.T. Anastas, J.B. Zimmerman. Design through the 12 principles of green engineering. Environ. Sci. Technol. 37(2003) 94A-101A.