一种适用于通用场景的水结构指标：水合与纳米限域条件下的双液行为以及疏水性与润湿性的分子研究方法
A water structure indicator suitable for generic contexts: two-liquid behavior at hydration and nanoconfinement conditions and a molecular approach to hydrophobicity and wetting
AI总结：
本研究提出一种适用于水合、纳米限域等通用场景的新型水结构指数，揭示水的双液行为分子机制，可准确度量疏水性、预测润湿转变，为生物物理与材料科学领域研究水的作用提供新工具。
摘要：
在近期的一项工作中，我们简要介绍了一种新的水结构指数，与以往的指标不同，它是专门为本体条件之外的通用场景设计的，因此适用于水合和纳米限域环境。在本工作中，我们将详细研究这一指标，证明它能够揭示液态水中局部结构与能量学之间存在的精细调控的相互作用。这一分子原理使得扩展氢键网络得以建立，同时通过补偿未配位位点，允许网络缺陷的存在。通过研究不同的水模型以及涵盖正常液态和过冷状态的不同温度，我们将证明这一分子机制是本体水双态行为的基础。此外，通过研究功能化自组装单分子层和多种类石墨烯表面，我们将证明这一原理在水合和纳米限域条件下同样适用，从而将水的双液模型的有效性推广到这些场景中。这一方法将使我们能够定义润湿性的条件，提供疏水性的准确度量以及填充和干燥转变的可靠预测指标。因此，它可能为阐明水在生物物理学和材料科学等广泛领域中的积极作用开辟可能。作为初步步骤，我们将研究类石墨烯体系（平行石墨烯片和碳纳米管）的水合结构和亲水性随限域维度的变化。如需获取实现V4s的程序代码，请访问：https://github.com/nicolas-loubet/V4S
英文摘要：
In a recent work we have briefly introduced a new structural index for water that, unlike previous indicators, was devised specifically for generic contexts beyond bulk conditions, making it suitable for hydration and nanoconfinement settings. In this work we shall study this metric in detail, demonstrating its ability to reveal the existence of a fine-tuned interplay between local structure and energetics in liquid water. This molecular principle enables the establishment of an extended hydrogen bond network, while simultaneously allowing for the existence of network defects by compensating for uncoordinated sites. By studying different water models and different temperatures encompassing both the normal liquid and the supercooled regime, this molecular mechanism will be shown to underlie the two-state behavior of bulk water. Additionally, by studying functionalized self-assembled monolayers and diverse graphene-like surfaces, we shall show that this principle is also operative at hydration and nanoconfinement conditions, thus generalizing the validity of the two-liquids scenario of water to these contexts. This approach will allow us to define conditions for wettability, providing an accurate measure of hydrophobicity and a reliable predictor of filling and drying transitions. Hence, it might open the possibility of elucidating the active role of water in broad fields of biophysics and materials science. As a preliminary step, we shall study the hydration structure and hydrophilicity of graphene-like systems (parallel graphene sheets and carbon nanotubes) as a function of the confinement dimensionality. FOR A PROGRAMMING CODE TO IMPLEMENT V4s, PLEASE GO TO: https://github.com/nicolas-loubet/V4S
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