多体贡献对水单分子层多形性和多六边形性的影响
Many-body contributions to polymorphism and polyhexaticity in a water monolayer
AI总结：
研究通过分析氢键多体相互作用对水单分子层多形性和多六边形性的影响，揭示了其在相变行为中的关键作用。
摘要：
受限水在纳米流体学、生物学和尖端技术中起着关键作用。水单分子层和准二维受限水的熔化过程涉及一个中间阶段，即六边形相——介于固体和液体之间，其特征是准长程取向序和短程平移序。然而，氢键（HB）协同作用在此过程中的影响尚未得到充分研究。这一空白阻碍了我们对受限水相变行为的理解，并限制了模型的准确性。为此，我们扩展了Franzese和Stanley开发的水模型，该模型明确包括氢键的多体相互作用（MBIs）。我们区分了三体和五体氢键-多体相互作用。在等压等温集体中进行的蒙特卡罗计算产生了一个详细的压强-温度相图，揭示了多形性和多六边形性：低密度正方形冰和高密度三角形冰通过不同的六边形相与液相分离。三体相互作用显著促进结晶并可使低密度六边形相不稳定，而协同五体相互作用有助于恢复它，从而改变热力学景观。这些发现表明，氢键多体相互作用是确定受限水相变行为的关键因素，影响诸如非单调比热、最大密度线以及液-液临界点的可访问性等现象。除了推动理论理解外，这些结果对纳米流体学、界面科学以及生物学、食品技术和制药领域具有广泛意义，其中在受限条件下控制水至关重要。
英文摘要：
Nanoconfined water plays a crucial role in nanofluidics, biology, and cutting-edge technologies. The process of melting water monolayers and quasi-two-dimensional confined water involves, as an intermediate stage, the hexatic phase--a state that lies between solid and liquid and is characterized by quasi-long-range orientational order and short-range translational order. However, the influence of hydrogen bond (HB) cooperativity in this process has not been thoroughly investigated. This gap hampers our understanding of the phase behavior of confined water and limits the accuracy of our models. To address this, we extend the water model developed by Franzese and Stanley, which explicitly includes many-body interactions (MBIs) of HBs. We distinguish the contributions of three-body and five-body HB-MBIs. Our Monte Carlo calculations in the isobaric-isothermal ensemble produces a detailed pressure-temperature phase diagram, revealing polymorphism and polyhexaticity: low-density square ice and high-density triangular ice are separated from the liquid phase by distinct hexatic phases. Three-body interactions notably promote crystallization and can destabilize the low-density hexatic phase, while cooperative five-body interactions help restore it, thus modifying the thermodynamic landscape. These findings demonstrate that HB-MBIs are key in determining the phase behavior of confined water, influencing phenomena such as the non-monotonic specific heat, maximum density lines, and the accessibility of the liquid-liquid critical point. Beyond advancing theoretical understanding, these results have wide-ranging implications for nanofluidics, interfacial science, and applications in biology, food technology, and pharmaceutics, where controlling water under confinement is essential.
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