利用分子模擬協助發展最佳孔洞材料於空氣中水氣之捕捉

林立強

《化工》 69卷2期 (2022/04) Pp. 65-79

https://doi.org/10.29803/CE.202204_69(2).0008

摘要

使用奈米孔洞材料例如金屬有機骨架（metal-organic frameworks, MOFs）捕捉空氣中水氣來取得潔淨水以緩解全球水危機近期引起了相當大的關注，因為材料之水吸附行為將直接影響這個集水程序的效率，所以開發此技術的一個重要關鍵在於尋找最佳的吸附材料。鑒於可能的材料眾多，使用電腦計算將可以在最佳材料的尋找上發揮至關重要的作用。在本文中，我們探討大規模篩選水吸附材料相關的計算方法和細節，以協助開發最佳水吸附材料。

並列摘要

Water harvesting using nanoporous materials such as metal-organic frameworks (MOFs) for clean water production has recently drawn considerable attention for its tremendous potential in mitigating global water crisis. A critical step to developing such technology is the selection of optimal water adsorbents as their intrinsic adsorption behavior directly impact their efficiency. Owing to the huge materials space, computational studies may play a critically important role in identifying the best materials. This study explores the methods and details associated with the large-scale screening of nanoporous materials, facilitating the future development of optimal water adsorbents.