Monte Carlo simulations for water adsorption in porous materials: Best practices and new insights

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 av...

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Published in:AIChE journal Vol. 67; no. 12
Main Authors: Datar, Archit, Witman, Matthew, Lin, Li‐Chiang
Format: Journal Article
Language:English
Published: Hoboken, USA John Wiley & Sons, Inc 01.12.2021
American Institute of Chemical Engineers
Subjects:
Adsorbed water
Adsorbents
Adsorption
Best practice
Computer applications
ENGINEERING
flat histogram methods
metal–organic frameworks (MOFs)
Monte Carlo simulation
Monte Carlo simulations
Porous materials
Screening
water adsorption
Water harvesting
Water scarcity
ISSN:0001-1541, 1547-5905
Online Access:Get full text
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Abstract 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.
AbstractList 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.
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. Finally, this study offers insights for future water adsorption simulations to facilitate the development of optimal water adsorbents.
Author Witman, Matthew
Datar, Archit
Lin, Li‐Chiang
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  surname: Witman
  fullname: Witman, Matthew
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  givenname: Li‐Chiang
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  surname: Lin
  fullname: Lin, Li‐Chiang
  email: lclin@ntu.edu.tw
  organization: National Taiwan University
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Copyright 2021 American Institute of Chemical Engineers.
2021 American Institute of Chemical Engineers
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Snippet Technologies based on water adsorption such as water harvesting from air have tremendous potential in mitigating important global crises such as water...
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SubjectTerms Adsorbed water
Adsorbents
Adsorption
Best practice
Computer applications
ENGINEERING
flat histogram methods
metal–organic frameworks (MOFs)
Monte Carlo simulation
Monte Carlo simulations
Porous materials
Screening
water adsorption
Water harvesting
Water scarcity
Title Monte Carlo simulations for water adsorption in porous materials: Best practices and new insights
URI https://onlinelibrary.wiley.com/doi/abs/10.1002%2Faic.17447
https://www.proquest.com/docview/2597408106
https://www.osti.gov/servlets/purl/1830512
Volume 67
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