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首页> 外文期刊>RSC Advances >Effect of dielectric constant on estimation of properties of ionic liquids: an analysis of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)-imide
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Effect of dielectric constant on estimation of properties of ionic liquids: an analysis of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)-imide

机译：介电常数对离子液体性能评估的影响：1-烷基-3-甲基咪唑双（三氟甲基磺酰基）-酰亚胺的分析

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摘要

A series of different cationic structures based on 1-alkyl-3-methylimidazolium were combined with a single anion, bis(trifluoromethylsulfonyl) imide (C(n)mimNTf(2), n = 1 to 12) for analyzing the quality of COSMO-RS based estimations. For this purpose, we have studied the structure as well as the estimations of several properties of one ionic liquid (IL). These estimations are obtained from polarization charge distribution in which the IL is embedded. Special attention has been paid to the effect of the dielectric constant value in the predictions. For this purpose, polarization charge density has been modeled using several values of dielectric constant, and properties have been estimated in each case. Thus, sigma-profiles and, sigma-potentials have been computed and used with COSMO-RS for estimating vapor pressure, as a function of temperature, as well as theoretical values of vaporization enthalpy, density, and viscosity at 298.15 K. The influence of the length of the alkyl chain of ionic liquid in the estimation of these properties has also been tested. Finally, the results have been compared with experimental data.
机译：将一系列基于1-烷基-3-甲基咪唑鎓盐的不同阳离子结构与单阴离子双（三氟甲基磺酰基）酰亚胺（C（n）mimNTf（2），n = 1至12）结合使用，以分析COSMO-基于RS的估计。为此，我们研究了一种离子液体（IL）的结构以及几种性能的估计。这些估计是从嵌入了IL的极化电荷分布中获得的。在预测中已经特别注意介电常数值的影响。为此目的，已经使用几个介电常数值对极化电荷密度进行了建模，并且在每种情况下都估计了性能。因此，已计算出sigma-profiles和sigma-potentials，并将其与COSMO-RS一起用于估算作为温度的函数的蒸汽压以及298.15 K时的蒸发焓，密度和粘度的理论值。在这些性质的评估中，还测试了离子液体烷基链的长度。最后，将结果与实验数据进行了比较。

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