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Simulating water adsorption in metal–organic frameworks with open metal sites using the 12-6-4 Lennard–Jones potential
Abstract
Metal-organic frameworks (MOFs) with coordinatively unsaturated open metal sites (OMSs) are promising sorbent materials in atmospheric water harvesting (AWH) systems at low relative humidity (RH) due to their strong interactions with water molecules. However, accurate computational modelling of water adsorption in those materials are challenging, as standard force fields (FFs) based on the 12-6 Lennard-Jones (L-J) potential cannot properly describe the water-OMS interactions. In biomolecular simulations, the 12-6-4 L-J potential has been successfully used to model metal ion-water interactions in which the extra 1/r4-term is for charge-induced dipole electrostatics. In this work, we adopted this strategy and used the 12-6-4 L-J potential to model water-OMS interactions in MOFs for low RH AWH applications. Notably, without any modifications, the parameters used for aqueous metal ions were able to greatly improve the accuracy in predicting water adsorption isotherms in MOF-74, which highlights the simplicity and transferability of this method.
- Publication Date:
- Research Org.:
- University of Texas Rio Grande Valley, Edinburg, TX (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Welch Foundation
- OSTI Identifier:
- 1992316
- Grant/Contract Number:
- SC0023454; BX0048
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Molecular Simulation
- Additional Journal Information:
- Journal Volume: 49; Journal Issue: 11; Journal ID: ISSN 0892-7022
- Publisher:
- Taylor & Francis
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; metal-organic frameworks; open metal sites; water adsorption; Lennard-Jones potential; grand canonical Monte Carlo
Citation Formats
Leem, Alicia Y., and Chen, Haoyuan. Simulating water adsorption in metal–organic frameworks with open metal sites using the 12-6-4 Lennard–Jones potential. United States: N. p., 2023.
Web. doi:10.1080/08927022.2023.2220411.
Leem, Alicia Y., & Chen, Haoyuan. Simulating water adsorption in metal–organic frameworks with open metal sites using the 12-6-4 Lennard–Jones potential. United States. https://doi.org/10.1080/08927022.2023.2220411
Leem, Alicia Y., and Chen, Haoyuan. Thu .
"Simulating water adsorption in metal–organic frameworks with open metal sites using the 12-6-4 Lennard–Jones potential". United States. https://doi.org/10.1080/08927022.2023.2220411.
@article{osti_1992316,
title = {Simulating water adsorption in metal–organic frameworks with open metal sites using the 12-6-4 Lennard–Jones potential},
author = {Leem, Alicia Y. and Chen, Haoyuan},
abstractNote = {Metal-organic frameworks (MOFs) with coordinatively unsaturated open metal sites (OMSs) are promising sorbent materials in atmospheric water harvesting (AWH) systems at low relative humidity (RH) due to their strong interactions with water molecules. However, accurate computational modelling of water adsorption in those materials are challenging, as standard force fields (FFs) based on the 12-6 Lennard-Jones (L-J) potential cannot properly describe the water-OMS interactions. In biomolecular simulations, the 12-6-4 L-J potential has been successfully used to model metal ion-water interactions in which the extra 1/r4-term is for charge-induced dipole electrostatics. In this work, we adopted this strategy and used the 12-6-4 L-J potential to model water-OMS interactions in MOFs for low RH AWH applications. Notably, without any modifications, the parameters used for aqueous metal ions were able to greatly improve the accuracy in predicting water adsorption isotherms in MOF-74, which highlights the simplicity and transferability of this method.},
doi = {10.1080/08927022.2023.2220411},
journal = {Molecular Simulation},
number = 11,
volume = 49,
place = {United States},
year = {Thu Jun 08 00:00:00 EDT 2023},
month = {Thu Jun 08 00:00:00 EDT 2023}
}
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