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首页> 外文期刊>Journal of Molecular Liquids >Local solvent properties of imidazolium-based ionic liquids
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Local solvent properties of imidazolium-based ionic liquids

机译：咪唑基离子液体的局部溶剂性质

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摘要

Solubility parameters such as Hildebrand's solubility parameter or its square, the cohesive energy density ced are often not able to predict solubilities of organic compounds in ionic liquids accurately. It has been suggested that this is an effect of the structural heterogeneity that many ionic liquids exhibit due to the non-polar alkyl chains forming separate domains from the charged parts of the cation and the anion. We here calculated the partial volumes of the polar and non-polar domains in Molecular Dynamics simulations of several 1-alkyl-3-methylimidazolium nitrates and 1-octyl-3-methylimidazolium hexafluorophosphate. We used these partial volumes to calculate the ced of the polar and non-polar domains. For 1-octyl-3-methylimidazolium nitrate the internal pressures Pi of the domains were also calculated. Our results show that ced and 1); are indeed very different in the domains, and that the domains containing the hydrophobic alkyl chains have solvent parameters similar to alkanes. For the domains that contain the charged part of the ions, ced and P-i are much higher, and P-i is comparable to what is found for high temperature molten salts. The results provide a possible explanation why solubility parameters seem incorrect for many ionic liquids, and may be useful in estimating more useful values using computer simulations. (C) 2016 Elsevier B.V. All rights reserved.
机译：诸如希尔德布兰德的溶解度参数或其平方，内聚能密度之类的溶解度参数通常无法准确预测有机化合物在离子液体中的溶解度。已经提出，这是许多离子液体表现出的结构异质性的影响，这是由于非极性烷基链形成了与阳离子和阴离子的带电部分分开的结构域。我们在分子动力学模拟的几个1-烷基-3-甲基咪唑鎓硝酸盐和1-辛基-3-甲基咪唑鎓六氟磷酸盐的分子动力学模拟中计算了极性和非极性域的部分体积。我们使用这些分体积来计算极性和非极性域的割让。对于硝酸1-辛基-3-甲基咪唑鎓，还计算了域的内部压力Pi。我们的结果表明ced和1）;的确在结构域上有很大的不同，并且包含疏水性烷基链的结构域具有与烷烃相似的溶剂参数。对于包含离子带电部分的域，ced和P-i更高，P-i与高温熔融盐的结果相当。结果提供了可能的解释，说明为什么溶解度参数对于许多离子液体似乎不正确，并且可能有助于使用计算机模拟估算更有用的值。 （C）2016 Elsevier B.V.保留所有权利。

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