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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Vydané v:AIChE journal Ročník 67; číslo 12
Hlavní autori: Datar, Archit, Witman, Matthew, Lin, Li‐Chiang
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Hoboken, USA John Wiley & Sons, Inc 01.12.2021
American Institute of Chemical Engineers
Predmet:
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
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Popis
Shrnutí: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.
Bibliografia:Funding information
Institute for Materials Research at the Ohio State University, Grant/Award Number: GR122429; Ministry of Education in Taiwan, Grant/Award Number: NTU‐110VV009
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
NA0003525; GR122429; NTU-110VV009
SAND-2021-6257J
Ohio State University
USDOE National Nuclear Security Administration (NNSA)
Ministry of Education in Taiwan
ISSN:0001-1541
1547-5905
DOI:10.1002/aic.17447