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首页> 外文期刊>The Journal of Chemical Physics >Relaxation of Voronoi shells in hydrated molecular ionic liquids
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Relaxation of Voronoi shells in hydrated molecular ionic liquids

机译：水合分子离子液体中Voronoi壳的弛豫

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摘要

The relaxation of solvation shells is studied following a twofold strategy based on a direct analysis of simulated data as well as on a solution of a Markovian master equation. In both cases solvation shells are constructed by Voronoi decomposition or equivalent Delaunay tessellation. The theoretical framework is applied to two types of hydrated molecular ionic liquids, 1-butyl-3-methylimidazolium tetrafluoroborate and 1-ethyl-3-methyl-imidazolium trifluoromethylsulfonate, both mixed with water. Molecular dynamics simulations of both systems were performed at various mole fractions of water. A linear relationship between the mean residence time and the system’s viscosity is found from the direct analysis independent of the system’s type. The complex time behavior of shell relaxation can be modeled by a Kohlrausch–Williams–Watts function with an almost universal stretching parameter of 1/2 indicative of a square root time law. The probabilistic model enables an intuitive interpretation of essential motional parameters otherwise not accessible by direct analysis. Even more, incorporating the square root time law into the probabilistic model enables a quantitative prediction of shell relaxation from very short simulation studies. In particular, the viscosity of the respective systems can be predicted.
机译：根据对模拟数据的直接分析以及马尔可夫主方程的解的双重策略，研究了溶剂化壳的弛豫。在这两种情况下，溶剂化壳都是通过Voronoi分解或等效的Delaunay细分构成的。该理论框架适用于两种类型的水合分子离子液体：四氟硼酸1-丁基-3-甲基咪唑鎓和三氟甲基磺酸1-乙基-3-甲基咪唑鎓。两个系统的分子动力学模拟都是在水的不同摩尔分数下进行的。通过直接分析可以发现平均停留时间与系统粘度之间的线性关系，而与系统类型无关。壳松弛的复杂时间行为可以用Kohlrausch–Williams–Watts函数建模，其几乎通用的拉伸参数1/2表示平方根时间定律。概率模型可以直观地解释基本运动参数，否则直接分析将无法获得这些基本运动参数。更重要的是，将平方根时间定律纳入概率模型可以通过非常短的仿真研究定量预测壳层松弛。特别地，可以预测各个系统的粘度。

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