The properties and nanostructure of the Double Salt–Ionic Liquid formed by the combination of [1-ethyl-3-methylimidazolium][BF₄] and [1-ethyl-3-methylimidazolium][EtSO₄] in the whole composition range are studied by a combined experimental and molecular simulation approach. The measured physicochemical properties were analyzed in terms of deviations of ideality and its relationships with intermolecular forces. Quantum chemistry calculations of model clusters were carried out to infer nanoscopic aggregations, considering several mechanisms of interactions. Classical molecular dynamics simulations were carried out as a function of mixture composition, pressure, and temperature, allowing one to characterize structural, dynamic, and energetic properties of the considered mixed ionic liquids. The possible mechanisms of interaction of the involved molecules with biological targets, proteins, and model cell membranes were also computationally studied to infer molecular level roots of toxicological effects of mixtures of ionic liquids. This multiapproach–multiscale study provides for the first time a global characterization of mixtures of ionic liquids.

中文翻译：

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离子液体混合物的性质和分子间作用力：[EMIM][BF4] + [EMIM][EtSO4] 的典型案例


通过结合实验和分子模拟方法研究了 [1-乙基-3-甲基咪唑] [BF₄] 和 [1-乙基-3-甲基咪唑] [EtSO₄] 组合形成的双盐-离子液体在整个组成范围内的性质和纳米结构。根据理想性的偏差及其与分子间力的关系分析了测得的物理化学性质。对模型簇进行量子化学计算以推断纳米级聚集，同时考虑几种相互作用机制。经典的分子动力学模拟作为混合物成分、压力和温度的函数进行，允许人们表征所考虑的混合离子液体的结构、动力学和能量特性。还对相关分子与生物靶标、蛋白质和模型细胞膜相互作用的可能机制进行了计算研究，以推断离子液体混合物毒理学效应的分子水平根源。这项多方法-多尺度研究首次提供了离子液体混合物的整体表征。