Liquid to quasicrystal transition in bilayer water.
Liquid to quasicrystal transition in bilayer water.
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DOI：
10.1063/1.3499323
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发表时间：
2010-10
期刊：
影响因子：
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通讯作者：
J. C. Johnston;Noah Kastelowitz;V. Molinero
中科院分区：
文献类型：
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作者：
J. C. Johnston;Noah Kastelowitz;V. Molinero
由于承压水的相态特性与生物学、地质学和材料科学密切相关，因此它是一个非常热门的课题。尽管如此，人们对水形成的相知之甚少，即使是在最简单的几何形状中，例如限制在平行表面之间的水。在这里，我们使用分子动力学模拟计算的相图之间的平行非氢键壁限制的两层水。这项研究表明，水双层形成一个十二方准晶，以及两个以前未报道的双层晶体，一个只平铺五边形环。准晶，具有长程有序但没有周期性的结构，以前从未报道过水。该十二方准晶是通过可逆的一级相变从双层液体中获得的，并且具有介于双层液体和冰相之间的扩散系数。基于五边形的水准晶体和冰多晶型物通过双层的压缩而稳定，并且不被光滑的限制表面模板化。这表明，这些新的相是固有的双层水的青睐，并表明这些结构可能是相关的，不仅限于水，而且在界面处的水的润湿性和性能。
The phase behavior of confined water is a topic of intense and current interest due to its relevance in biology, geology, and materials science. Nevertheless, little is known about the phases that water forms even when confined in the simplest geometries, such as water confined between parallel surfaces. Here we use molecular dynamics simulations to compute the phase diagram of two layers of water confined between parallel non hydrogen bonding walls. This study shows that the water bilayer forms a dodecagonal quasicrystal, as well as two previously unreported bilayer crystals, one tiled exclusively by pentagonal rings. Quasicrystals, structures with long-range order but without periodicity, have never before been reported for water. The dodecagonal quasicrystal is obtained from the bilayer liquid through a reversible first-order phase transition and has diffusivity intermediate between that of the bilayer liquid and ice phases. The water quasicrystal and the ice polymorphs based on pentagons are stabilized by compression of the bilayer and are not templated by the confining surfaces, which are smooth. This demonstrates that these novel phases are intrinsically favored in bilayer water and suggests that these structures could be relevant not only for confined water but also for the wetting and properties of water at interfaces.