https://scholars.lib.ntu.edu.tw/handle/123456789/611444
標題: | Monte Carlo simulations for water adsorption in porous materials: Best practices and new insights | 作者: | Datar A. Witman M. Lin L.-C. LI-CHIANG LIN |
關鍵字: | Adsorption;Harvesting;Intelligent systems;Porous materials;Runoff;Water conservation;Adsorption behaviour;Best practices;Flat-histogram methods;Metalorganic frameworks (MOFs);Metal–organic framework;Monte Carlo's simulation;Technology-based;Water adsorption;Water harvesting;Water scarcity;Monte Carlo methods | 公開日期: | 2021 | 卷: | 67 | 期: | 12 | 來源出版物: | AIChE Journal | 摘要: | 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. ? 2021 American Institute of Chemical Engineers. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85116529673&doi=10.1002%2faic.17447&partnerID=40&md5=c97d86f228fb9044e59b2b02a14cb9e7 https://scholars.lib.ntu.edu.tw/handle/123456789/611444 |
DOI: | 10.1002/aic.17447 |
顯示於: | 化學工程學系 |
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