Estimation of Ionic Conductivity and Viscosity of Ionic Liquids Using a QSPR Model
Estimation of Ionic Conductivity and Viscosity of Ionic Liquids Using a QSPR Model
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DOI：
10.1021/jp073839a
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发表时间：
2007-10
影响因子：
3.7
通讯作者：
K. Tochigi;H. Yamamoto
中科院分区：
文献类型：
--
作者：
K. Tochigi;H. Yamamoto
采用多项式展开法建立了离子液体电导率和粘度的QSPR模型。这些方程可应用于烷基胺、吡咯、哌啶、吡啶和咪唑的阳离子，以及以下阴离子：TFSI、Br、Cl、PF 6、BF 4、CF 3SO 3、CF 3COO、CH 3COO、CF 3BF 3、C2F5BF 3、C3F7BF 3、C4F9BF 3、EtOSO 3、C4F9SO 3、CF 3SO 2NCOCF 3和C3F7COO。采用遗传算法求解非线性多项式展开式方程组的系数。计算结果给出了合理的离子电导率和粘度的关联精度。在建立多项式展开方程的基础上，对每个描述符进行了定量分析，并对每个描述符的物理化学意义进行了检验。这些结果表明，每种离子液体的离子电导率不仅作为液体电解质，而且作为固体电解质。
QSPR model for ionic conductivity and viscosity of ionic liquids were constructed using a polynomial expansion method. These equations could be applied to cations of alkyl amine, pyrrole, piperidine, pyridine, and imidazole, with the following anions: TFSI, Br, Cl, PF6, BF4, CF3SO3, CF3COO, CH3COO, CF3BF3, C2F5BF3, C3F7BF3, C4F9BF3, EtOSO3, C4F9SO3, CF3SO2NCOCF3, and C3F7COO. To determine the coefficients in nonlinear polynomial expansion equations, genetic algorithms were adapted. The calculated results gave a reasonable correlation accuracy of ionic conductivity and viscosity. After building the polynomial expansion equations, quantitative analyses were done for each descriptor, and the physicochemical meaning of each descriptor was examined. These results suggest that the ionic conductivity of each ionic liquid is governed not only as a liquid electrolyte but also as a solid electrolyte.