Observations of high-density ferroelectric ordered water in kaolinite trenches using Monte Carlo simulations.
Observations of high-density ferroelectric ordered water in kaolinite trenches using Monte Carlo simulations.
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DOI：
10.1021/jp104643p
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发表时间：
2010-08
期刊：
影响因子：
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通讯作者：
T. Croteau;Allan K. Bertram;G. Patey
中科院分区：
文献类型：
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作者：
T. Croteau;Allan K. Bertram;G. Patey
采用巨正则Monte Carlo模拟方法研究了高岭石沟槽状缺陷表面吸附水的结构。在235 K下，两种水模型（SPC/E和TIP 5 P-E）的结果基本相同。水密度分布在所有三个维度的计算表明，一个密集的有序状态是存在于我们的沟系统。最西面的海沟具有最高的水密度，并沿海沟的宽度和深度沿着显示出明显的分层结构。沟槽内的水显示出明显的质子有序性，并且具有强铁电性。这些有序的结构可能是重要的在高岭石表面上的冰的成核和生长的初始阶段。
Grand canonical Monte Carlo simulations are employed to investigate the structure of water adsorbed on kaolinite surfaces with trenchlike defects. The results obtained for two water models (SPC/E and TIP5P-E) at 235 K are essentially the same. Calculation of water density profiles in all three dimensions shows that a dense ordered state is present in our trench systems. The narrowest trenches have the highest water density and display clearly layered structures along the width and depth of a trench. The water within a trench shows distinct proton order and is strongly ferroelectric. These ordered structures might be important in the initial stages of nucleation and growth of ice on kaolinite surfaces.