咪唑类离子液体中非极性小粒子的疏水溶剂化和相互作用的焓/熵补偿研究
The Solvophobic Solvation and Interaction of Small Apolar Particles in Imidazolium-Based Ionic Liquids is Characterized by Enthalpy-/Entropy-Compensation
摘要：
我们报告的分子动力学模拟的结果表征的溶剂化和小的非极性粒子，如甲烷和氙气在咪唑基离子液体（IL）的相互作用。模拟能够半定量地再现非极性粒子的溶解度在无限稀释制度的异常温度依赖性。我们观察到，在离子液体中的小非极性粒子的“疏溶剂化”是由补偿熵和疏水贡献，非常像在液态水中的小非极性粒子的疏水水合。此外，我们的模拟清楚地表明，溶剂介导的非极性粒子溶解在离子液体中的相互作用是类似的驱动补偿的疏水/熵的贡献，使“疏溶剂的相互作用”在化学上类似的疏水相互作用。
英文摘要：
We report results of molecular dynamics simulations characterizing the solvation and interaction of small apolar particles such as methane and Xenon in imidazolium-based ionic liquids (ILs). The simulations are able to reproduce semi-quantitatively the anomalous temperature dependence of the solubility of apolar particles in the infinite dilution regime. We observe that the ``solvophobic solvation'' of small apolar particles in ILs is governed by compensating entropic and enthalpic contributions, very much like the hydrophobic hydration of small apolar particles in liquid water. In addition, our simulations clearly indicate that the solvent mediated interaction of apolar particles dissolved in ILs is similarly driven by compensating enthalpic/entropic contributions, making the ``solvophobic interaction'' thermodynamically analogous to the hydrophobic interaction.
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