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How Water’s Properties Are Encoded in Its Molecular Structure and Energies
Chemical Reviews ( IF 51.4 ) Pub Date : 2017-09-26 00:00:00 , DOI: 10.1021/acs.chemrev.7b00259
Emiliano Brini , Christopher J Fennell 1 , Marivi Fernandez-Serra , Barbara Hribar-Lee 2 , Miha Lukšič 2 , Ken A Dill
Affiliation  

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.

中文翻译:


水的性质如何编码在其分子结构和能量中



水的物质特性是如何编码在水分子结构中的?这与了解地球的生命系统、地球材料、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特性:它具有高度内聚力。它具有体积异常——水的固体(冰)漂浮在其液体上;压力可以融化固体而不是冻结液体;加热可使液体收缩。它比其他材料具有更多的固相。其过冷液体具有发散的热力学响应函数。它的玻璃态既不脆弱也不坚固。它的组成离子——氢氧根和质子——的扩散速度比其他离子快得多。离子或油的水溶剂化需要大的熵和热容量。我们回顾了从理论、模拟和实验中理解的这些特性如何被编码在水的分子结构和能量中。与更简单的液体一样,水分子几乎呈球形,并通过范德华力相互作用。与更简单的液体不同,水的方向依赖氢键导致开放的四面体笼状结构,这有助于其卓越的体积和热性能。
更新日期:2017-09-26
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