Thermodynamics and Energy Technology , University of Paderborn , 33098 Paderborn , Germany.
J Phys Chem B. 2018 Sep 20;122(37):8718-8729. doi: 10.1021/acs.jpcb.8b05610. Epub 2018 Sep 5.
The hydrogen bonding structure of the mixture propan-2-ol + water is analyzed at ambient conditions of temperature and pressure with molecular modeling and simulation techniques. A new force field for propan-2-ol is developed for this purpose on the basis of quantum chemical calculations and validated for a wide range of macroscopic properties. The basic mixing properties, excess volume and excess enthalpy, as well as the most important transport properties, that is, diffusion coefficients and shear viscosity, are considered to verify the suitability of the employed force fields for studying the complex behavior of this aqueous alcoholic mixture. Radial distribution functions and hydrogen bonding statistics are employed to characterize the hydrogen bond network and molecular clustering. Inhomogeneous mixing on the microscopic level, given by the presence of segregation pockets, is identified. The interrelation between the intriguing macroscopic behavior of this binary mixture and its microscopic structure is revealed.
在环境温度和压力条件下，使用分子建模和模拟技术分析了混合物 2-丙醇+水的氢键结构。为此，基于量子化学计算为 2-丙醇开发了一种新的力场，并对其进行了广泛的宏观性质验证。考虑了基本混合性质、过量体积和过量焓，以及最重要的传输性质，即扩散系数和剪切粘度，以验证所采用的力场是否适合研究这种含水醇混合物的复杂行为。径向分布函数和氢键统计用于描述氢键网络和分子聚类。通过存在分相口袋，识别出微观水平上的不均匀混合。揭示了这种二元混合物引人入胜的宏观行为与其微观结构之间的相互关系。
