Results of systematic molecular dynamics studies of ethanol-water mixtures, over the entire concentration range, were reported previously that agree with experimental X-ray diffraction data. These simulated systems are analyzed in this work to examine cluster formation and percolation, using four different hydrogen bond definitions. Percolation analyses revealed that each mixture (even the one containing 80 mol% ethanol) is above the 3D percolation threshold, with fractal dimensions, d_f, between 2.6 to 2.9, depending on concentration. Monotype water cluster formation was also studied in the mixtures: 3D water percolation can be found in systems with less than 40 mol% ethanol, with fractal dimensions between 2.53 and 2.84. These observations can be put in parallel with experimental data on some thermodynamic quantities, such as the excess partial molar enthalpy and entropy.

中文翻译：

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乙醇-水混合物中的团簇形成和渗滤

先前已报道了乙醇-水混合物在整个浓度范围内的系统分子动力学研究结果，这些结果与实验X射线衍射数据相符。在这项工作中，使用四个不同的氢键定义对这些模拟系统进行了分析，以检查团簇的形成和渗滤。渗滤分析表明，每种混合物（甚至包含80 mol％乙醇的混合物）都高于3D渗滤阈值，分形维数d _f介于2.6到2.9之间，具体取决于浓度。还研究了混合物中单型水团簇的形成：在乙醇含量低于40 mol％，分形维数在2.53至2.84之间的系统中，可以发现3D水渗滤。这些观察结果可以与关于一些热力学量的实验数据并行，例如过量的部分摩尔焓和熵。