Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers

Hyper-cross-linked polymers (HCPs) are materials with permanent porosity that have potential applications in adsorption-based chemical separations. We use molecular simulations to predict the largest set of adsorption isotherms available to date for HCPs. Specifically, we predict room-temperature isotherms for 24 distinct molecules in 9 different HCPs that vary in both the monomer composition and cross-link density. This information allows us to develop efficient approximate models that predict adsorption isotherms in HCPs based only on the Henry’s constant for adsorption, textural information about the HCP, and bulk phase properties of the adsorbing molecule. This approximate approach will be useful in considering the adsorption of diverse groups of molecules in HCPs in the future. Our data also enables us to describe the selectivity of adsorption for the 276 binary mixtures that can be formed from the 24 molecules we simulated. This information greatly expands the information that is available about adsorption selectivity in HCPs.