Percolation of water in aqueous solution and liquid-liquid immiscibility
Percolation of water in aqueous solution and liquid-liquid immiscibility
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DOI：
10.1063/1.1493183
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发表时间：
2002-08-15
影响因子：
4.4
通讯作者：
Guillot, B
中科院分区：
文献类型：
--
作者：
Oleinikova, A;Brovchenko, I;Guillot, B
首次模拟研究了四氢呋喃水溶液不混溶区域附近氢键水团簇的渗流过程。在液-液共存曲线两侧，水在较宽的浓度范围内存在渗流现象。当含水率明显低于共存曲线富有机分支所对应的含水率时，出现无限团簇的概率为50%。在这个阈值下，无限大星系团的分维d(F)接近二维(2D)值，d(F)(2D)同余值为1.9。三维(3D)渗流团簇形成于共存曲线的富有机分支。在这个水分浓度下，无限大星团的分维达到3D值d(F)(3d)，等于2.5，而星团的大小分布服从指数为2.2的幂函数。有机(四氢呋喃)分子的聚集分析表明，水溶液的不混溶间隙对应于两个组分都高于各自渗流阈值的浓度区间。(C)2002年美国物理研究所。
The first simulation study of the percolation of hydrogen bonded water clusters in the vicinity of the region of immiscibility of an aqueous solution (of tetrahydrofuran) is reported. Percolation of water is found in a wide concentration range on both sides of the liquid-liquid coexistence curve. An infinite cluster appears with a probability of 50% at a water fraction significantly lower than the one corresponding to the organic-rich branch of the coexistence curve. The fractal dimension d(f) of the infinite clusters at this threshold is found close to the two-dimensional (2D) value, d(f)(2D)congruent to1.9. Three-dimensional (3D) percolation clusters form at the organic-rich branch of the coexistence curve. At this water concentration the fractal dimension of an infinite cluster reaches the 3D value d(f)(3D)congruent to2.5 and the cluster size distribution follows a power law with an exponent taucongruent to2.2. The analysis of the clustering of the organic (tetrahydrofuran) molecules indicates that the immiscibility gap of an aqueous solution corresponds to the concentration interval where both components are above their respective percolation threshold. (C) 2002 American Institute of Physics.