Monte Carlo Simulations of Water Adsorption in Aluminum Oxide Rod-Based Metal-Organic Frameworks

Saumil Chheda; Woo Seok Jeong; Nikita Hanikel; Laura Gagliardi; J. Ilja Siepmann

doi:10.1021/acs.jpcc.3c00354

Monte Carlo Simulations of Water Adsorption in Aluminum Oxide Rod-Based Metal-Organic Frameworks

Saumil Chheda, Woo Seok Jeong, Nikita Hanikel, Laura Gagliardi, J. Ilja Siepmann

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Abstract

Atmospheric water harvesting utilizing nanoporous sorbent materials with suitable adsorption characteristics has recently emerged as a potential solution for the global water crisis. Here, we probe the adsorption behavior of two high-performing Al(μ₂-OH) rod-based metal-organic frameworks (MOFs), MOF-303 and MOF-333, using Gibbs ensemble Monte Carlo simulations. We find that simulations using nonpolarizable force fields and rigid framework structures optimized using periodic electronic structure calculations can achieve good agreement with experimental data for adsorption isotherms and isosteric heats of adsorption; however, for MOF-303, it is important to utilize a structure that accounts for the distortion associated with water adsorbed at the primary adsorption site.

Original language	English (US)
Pages (from-to)	7837-7851
Number of pages	15
Journal	Journal of Physical Chemistry C
Volume	127
Issue number	16
DOIs	https://doi.org/10.1021/acs.jpcc.3c00354
State	Published - Apr 27 2023

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© 2023 The Authors. Published by American Chemical Society.

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AU - Siepmann, J. Ilja

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Monte Carlo Simulations of Water Adsorption in Aluminum Oxide Rod-Based Metal-Organic Frameworks

Abstract

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