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Monte Carlo simulations for water adsorption in porous materials: Best practices and new insights
AIChE Journal ( IF 3.7 ) Pub Date : 2021-09-20 , DOI: 10.1002/aic.17447 Archit Datar 1 , Matthew Witman 2 , Li-Chiang Lin 1
AIChE Journal ( IF 3.7 ) Pub Date : 2021-09-20 , DOI: 10.1002/aic.17447 Archit Datar 1 , Matthew Witman 2 , Li-Chiang Lin 1
Affiliation
Technologies based on water adsorption such as water harvesting from air have tremendous potential in mitigating important global crises such as water scarcity. An important challenge to the deployment of such technologies is finding optimal adsorbent materials. Given the large materials space of available adsorbents, large-scale computational screening can be extremely helpful for this task. This work explores the methods and details associated with such screening procedures and recommends best practices. We also shed light on the limitations of traditionally used and inexpensive to compute prescreening approaches involving geometric and energetic features to predict water adsorption behavior of porous materials. Such approaches can provide general trends to predict adsorption behavior but may lead to the overlook of potentially important structures due to the complex nature of water adsorption. This study offers insights for future water adsorption simulations to facilitate the development of optimal water adsorbents.
中文翻译:
多孔材料中水吸附的蒙特卡罗模拟:最佳实践和新见解
基于水吸附的技术(例如从空气中收集水)在缓解重要的全球危机(例如缺水)方面具有巨大潜力。部署此类技术的一个重要挑战是寻找最佳吸附材料。鉴于可用吸附剂的材料空间很大,大规模计算筛选对这项任务非常有帮助。这项工作探索了与此类筛选程序相关的方法和细节,并推荐了最佳实践。我们还阐明了传统上使用且成本低廉的限制来计算涉及几何和能量特征的预筛选方法来预测多孔材料的吸水行为。这种方法可以提供预测吸附行为的一般趋势,但由于水吸附的复杂性质,可能会导致忽略潜在的重要结构。这项研究为未来的水吸附模拟提供了见解,以促进最佳水吸附剂的开发。
更新日期:2021-11-15
中文翻译:
多孔材料中水吸附的蒙特卡罗模拟:最佳实践和新见解
基于水吸附的技术(例如从空气中收集水)在缓解重要的全球危机(例如缺水)方面具有巨大潜力。部署此类技术的一个重要挑战是寻找最佳吸附材料。鉴于可用吸附剂的材料空间很大,大规模计算筛选对这项任务非常有帮助。这项工作探索了与此类筛选程序相关的方法和细节,并推荐了最佳实践。我们还阐明了传统上使用且成本低廉的限制来计算涉及几何和能量特征的预筛选方法来预测多孔材料的吸水行为。这种方法可以提供预测吸附行为的一般趋势,但由于水吸附的复杂性质,可能会导致忽略潜在的重要结构。这项研究为未来的水吸附模拟提供了见解,以促进最佳水吸附剂的开发。