Quantitative Simulations of Siloxane Adsorption in Metal-Organic Frameworks

JY Chng and DS Sholl, ACS APPLIED MATERIALS & INTERFACES, 15, 37828-37836 (2023).

DOI: 10.1021/acsami.3c07158

We present a transferable force field (FF) for simulatingthe bulkproperties of linear and cyclic siloxanes and the adsorption of thesespecies in metal-organic frameworks (MOFs). Unlike previousFFs for siloxanes, our FF accurately reproduces the vapor-liquidequilibria of each species in the bulk phase. The quality of our FFcombined with the Universal Force Field using standard Lorentz-Berthelotcombining rules for MOF atoms was assessed in a wide range of MOFswithout open metal sites, showing good agreement with dispersion-correcteddensity functional theory calculations. Predictions with this FF showgood agreement with the limited experimental data for siloxane adsorptionin MOFs that is available. As an example of using the FF to predictadsorption properties in MOFs, we present simulations examining entropyeffects in binary linear and cyclic siloxane mixture coadsorptionin the large-pore MOF with structure code FOTNIN.

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