How are water’s material properties encoded within the structure of the water molecule? This is pertinent to understanding Earth’s living systems, its materials, its geochemistry and geophysics, and a broad spectrum of its industrial chemistry. Water has distinctive liquid and solid properties: It is highly cohesive. It has volumetric anomalies—water’s solid (ice) floats on its liquid; pressure can melt the solid rather than freezing the liquid; heating can shrink the liquid. It has more solid phases than other materials. Its supercooled liquid has divergent thermodynamic response functions. Its glassy state is neither fragile nor strong. Its component ions—hydroxide and protons—diffuse much faster than other ions. Aqueous solvation of ions or oils entails large entropies and heat capacities. We review how these properties are encoded within water’s molecular structure and energies, as understood from theories, simulations, and experiments. Like simpler liquids, water molecules are nearly spherical and interact with each other through van der Waals forces. Unlike simpler liquids, water’s orientation-dependent hydrogen bonding leads to open tetrahedral cage-like structuring that contributes to its remarkable volumetric and thermal properties.

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水的分子结构和能量如何编码

水的物质特性如何在水分子的结构内编码？这与了解地球的生命系统，其材料，地球化学和地球物理学以及广泛的工业化学有关。水具有独特的液体和固体性质：具有很高的内聚力。它具有体积异常-水的固体（冰）漂浮在其液体上；压力会使固体熔化而不是使液体冻结；加热会使液体收缩。它具有比其他材料更多的固相。其过冷液体具有不同的热力学响应功能。它的玻璃态既不脆弱也不牢固。它的组成离子（氢氧根和质子）扩散得比其他离子快得多。离子或油的水溶剂化需要较大的熵和热容量。我们将从理论，模拟和实验中了解到，如何审查这些特性在水的分子结构和能量中的编码方式。像更简单的液体一样，水分子几乎是球形的，并通过范德华力彼此相互作用。与简单的液体不同，水的方向依赖性氢键会导致开放的四面体笼状结构，从而有助于其显着的体积和热性能。