(704h) Rapid Prediction of Adsorption in Hyper-Crosslinked Polymers: Expanding the Chemical Space for Adsorption and Separation

Microporous materials, including ordered and amorphous structures, have been widely used in chemical separations. Hyper-crosslinked polymers show great potential for catalysis, gas storage and separations due to their excellent physical, thermal and chemical stability. Molecular simulations for HCPs can predict adsorption properties ahead of experiments, but the computational burden of doing so is large when aiming to consider a diverse range of molecular species that may be relevant in practical chemical separations. Our study aims to provide a feasible rapid approach towards exploring adsorption space for molecular separations in HCPs. We obtained the full adsorption isotherms of 216 molecule-HCP pairs at 300 K using GCMC calculations by investigating 9 types of HCPs and 24 distinct adsorbing molecules. Using this data, we developed efficient models to predict adsorption isotherms that can be extended for prediction adsorption properties of larger set of molecules and a variety of HCPs based on calculated Henry’s constants, liquid phase densities of molecules and helium void fraction of HCPs.