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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Investigation of the Local Structure of Mixtures of an Ionic Liquid with Polar Molecular Species through Molecular Dynamics: Cluster Formation and Angular Distributions
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Investigation of the Local Structure of Mixtures of an Ionic Liquid with Polar Molecular Species through Molecular Dynamics: Cluster Formation and Angular Distributions

机译：通过分子动力学研究极性分子与离子液体的混合物的局部结构：团簇形成和角分布

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In this work, we used molecular dynamics simulations to analyze in detail the spatial distributions of the different constituents in mixtures of 1-butyl-3-methylimidazolium tetrafluoroborate with three polar molecular species: water and two alcohols of different chain lengths (methanol and ethanol). In particular, we report results regarding the influence of the chosen species and its concentration on the formation of ionic and molecular clusters over the whole miscibility range, as well as on the angular distribution of polar molecules around the anion and the cation in these systems. Both analyses showed that addition of a molecular species breaks down the polar network of the pure ionic liquid in clusters whose mean size decreases progressively as more molecules are added. At very high concentrations of the molecular species, the ions are found to be isolated in mixtures with water and methanol, but they tend to form pairs in ethanol. In mixtures with water we identified large clusters that form a water network at very high water concentrations, while at low water concentrations polar molecules tend to form smaller aggregates. In contrast, in mixtures with alkanols there is no evidence of the formation of large alcohol clusters at any concentration. Spatial order in alcohol was also studied by means of the Kirkwood G factor, reaching the conclusion that the angular correlations which appear in pure alcohols due to dipole interactions are destroyed by the ionic liquid, even when present only in tiny amounts.
机译：在这项工作中，我们使用分子动力学模拟来详细分析1-丁基-3-甲基咪唑四氟硼酸酯与三种极性分子物质：水和两种链长不同的醇（甲醇和乙醇）的混合物中不同成分的空间分布。特别是，我们报告了有关所选物种及其浓度对整个混溶性范围内离子和分子簇的形成以及这些系统中阴离子和阳离子周围极性分子的角分布的影响的结果。两项分析均表明，添加分子种类会破坏簇中纯离子液体的极性网络，其簇的平均大小会随着添加更多分子而逐渐减小。发现在非常高浓度的分子种类中，离子与水和甲醇的混合物被分离出来，但它们倾向于在乙醇中成对形成。在与水的混合物中，我们确定了在水浓度很高时会形成水网络的大型簇，而在水浓度低时极性分子往往会形成较小的聚集体。相反，在与链烷醇的混合物中，没有证据表明在任何浓度下都形成大的醇簇。还通过柯克伍德（Kirkwood）G因子研究了醇中的空间有序性，得出的结论是，即使偶极的存在，由于偶极相互作用而在纯醇中出现的角相关性也会被离子液体破坏。

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