Abstract

The structure of liquid water is primarily composed of three-dimensional networks of water clusters formed by hydrogen bonds, and dissolved oxygen is one of the most important indicators for assessing water quality. In this work, distilled water with different concentration of dissolved oxygen were prepared, and a clear negative correlation between the size of water clusters and dissolved oxygen concentration was observed. Besides, a phenomenon of rapid absorption and release of oxygen at the water interfaces was unveiled, suggesting that oxygen molecules predominantly exist at the interfaces of water clusters. Oxygen molecules can move rapidly through the interfaces among water clusters, allowing dissolved oxygen to quickly reach a saturation level at certain partial pressure of oxygen and temperature. Further exploration into the mechanism by molecular dynamics simulations of oxygen and water clusters found that oxygen molecules can only exist stably at the interfaces among water clusters. A semi-empirical formula relating the average number of water molecules in a cluster (n) to ¹⁷O NMR half-peak width (W) was summarized: n = 0.1 W + 0.85. These findings provide a foundation for exploring the structure and properties of water.

中文翻译：

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水中溶解氧分子存在形式和模式的探索

 抽象的

液态水的结构主要由氢键形成的水团簇三维网络组成，溶解氧是评价水​​质最重要的指标之一。在这项工作中，制备了不同溶解氧浓度的蒸馏水，观察到水团簇的大小与溶解氧浓度之间存在明显的负相关关系。此外，还发现了水界面快速吸收和释放氧的现象，表明氧分子主要存在于水团簇的界面处。氧分子可以快速穿过水团簇之间的界面，使溶解氧在一定的氧分压和温度下迅速达到饱和水平。通过氧和水团簇的分子动力学模拟进一步探索其机理，发现氧分子只能稳定存在于水团簇之间的界面处。将簇中水分子的平均数（n）与 ¹⁷ O NMR半峰宽度（W）联系起来的半经验公式总结为：n = 0.1 W + 0.85。这些发现为探索水的结构和性质提供了基础。