Global water scarcity fuels the search for innovative mitigation strategies for atmospheric water harvesting. Among these approaches, metal–organic frameworks (MOFs) have emerged as promising; however, the intricate atomic details and physical principles of the process of water adsorption are still unresolved. We deployed simulations to explore the mechanism of atmospheric water harvesting using MOF-303. Computer simulations reveal uptake capacity under varying humidity, mirroring the experiments. Molecular details afforded by simulations allow for the investigation of thermodynamic and dynamic factors governing the adsorption process. Our analysis revealed that the pyrazole group in the linker emerges as a pivotal water-binding site, enabling the nucleation of dense vapor to form unsaturated clusters. The unsaturated clusters formed inside the cavities were observed to grow to condense when removed from the framework, leading to facile release. This study elucidates the fundamental principles driving this process, guiding the enhanced design of materials for water harvesting.

中文翻译：

---

MOF-303如何实现高吸水性和易释放能力？


全球水资源短缺推动了对大气集水创新缓解策略的探索。在这些方法中，金属有机框架（MOF）已经成为有前景的方法。然而，水吸附过程的复杂原子细节和物理原理仍未解决。我们通过模拟来探索使用 MOF-303 收集大气水的机制。计算机模拟揭示了不同湿度下的吸收能力，反映了实验结果。模拟提供的分子细节允许研究控制吸附过程的热力学和动力学因素。我们的分析表明，连接体中的吡唑基团作为关键的水结合位点出现，使得致密蒸气成核形成不饱和簇。观察到，当从框架中取出时，空腔内形成的不饱和簇会生长并凝结，从而容易释放。这项研究阐明了驱动这一过程的基本原理，指导了集水材料的增强设计。