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- W4379964765 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. 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." @default.
- W4379964765 created "2023-06-10" @default.
- W4379964765 creator A5014089503 @default.
- W4379964765 creator A5028438445 @default.
- W4379964765 date "2023-06-08" @default.
- W4379964765 modified "2023-09-27" @default.
- W4379964765 title "Simulating water adsorption in metal–organic frameworks with open metal sites using the 12-6-4 Lennard–Jones potential" @default.
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- W4379964765 doi "https://doi.org/10.1080/08927022.2023.2220411" @default.
- W4379964765 hasPublicationYear "2023" @default.
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