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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Estimation of Ionic Conductivity and Viscosity of Ionic Liquids Using a QSPR Model
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Estimation of Ionic Conductivity and Viscosity of Ionic Liquids Using a QSPR Model

机译：使用QSPR模型估算离子液体的离子电导率和粘度

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摘要

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,C3F7-BF3,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.
机译：利用多项式展开法建立了离子液体的电导率和粘度的QSPR模型，这些方程式可用于烷基胺，吡咯，哌啶，吡啶和咪唑的阳离子，其中阴离子为TFSI，Br，Cl，PF6 BF4，CF3SO3，CF3COO，CH3COO，CF3BF3，C2F5BF3，C3F7-BF3，C4F9BF3，EtOSO3，C4F9SO3，CF3SO2NCOCF3和C3F7COO。建立了多项式展开方程后，对每个描述子进行了定量分析，并研究了每个描述子的理化意义。这些结果表明，每种离子液体的离子电导率不仅是作为液体来控制的。电解质也可以作为固体电解质。

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