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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Properties of Hydrogen-Bonded Networks in Ethanol-Water Liquid Mixtures as a Function of Temperature: Diffraction Experiments and Computer Simulations
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Properties of Hydrogen-Bonded Networks in Ethanol-Water Liquid Mixtures as a Function of Temperature: Diffraction Experiments and Computer Simulations

机译：乙醇 - 水液混合物中氢键网络的特性：温度函数：衍射实验与计算机模拟

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摘要

New X-ray and neutron diffraction experiments have been performed on ethanol-water mixtures as a function of decreasing temperature, so that such diffraction data are now available over the entire composition range. Extensive molecular dynamics simulations show that the all-atom interatomic potentials applied are adequate for gaining insight into the hydrogen-bonded network structure, as well as into its changes on cooling. Various tools have been exploited for revealing details concerning hydrogen bonding, as a function of decreasing temperature and ethanol concentration, like determining the H-bond acceptor and donor sites, calculating the cluster-size distributions and cluster topologies, and computing the Laplace spectra and fractal dimensions of the networks. It is found that 5-membered hydrogen-bonded cycles are dominant up to an ethanol mole fraction x(eth) = 0.7 at room temperature, above which the concentrated ring structures nearly disappear. Percolation has been given special attention, so that it could be shown that at low temperatures, close to the freezing point, even the mixture with 90% ethanol (x(ethY) = 0.9) possesses a three-dimensional (3D) percolating network. Moreover, the water subnetwork also percolates even at room temperature, with a percolation transition occurring around x(eth) = 0.5.
机译：在乙醇-水混合物上进行了新的X射线和中子衍射实验，作为温度降低的函数，因此现在可以在整个组成范围内获得此类衍射数据。广泛的分子动力学模拟表明，应用的全原子原子间势足以洞察氢键网络结构及其在冷却时的变化。各种工具被用来揭示氢键的细节，作为降低温度和乙醇浓度的函数，例如确定氢键受体和施主位置，计算簇大小分布和簇拓扑，以及计算网络的拉普拉斯谱和分形维数。研究发现，在室温下，乙醇摩尔分数x（eth）=0.7时，五元氢键环占主导地位，高于此温度，浓缩的环结构几乎消失。对渗滤给予了特别关注，因此可以证明，在接近冰点的低温下，即使是含有90%乙醇（x（ethY）=0.9）的混合物也具有三维（3D）渗滤网络。此外，即使在室温下，水子网络也会渗透，渗透转变发生在x（eth）=0.5左右。

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