(747b) Porous Aromatic Frameworks Impregnated with Fullerenes for Enhanced Methanol/Water Separation

Porous Aromatic Frameworks are impregnated via simulation with hydrophobic fullerenes (C₆₀@PAF) to tune the adsorption and diffusion of water and methanol. Using molecular simulation techniques it is shown that the incorporation of fullerenes within the frameworks remarkably enhances methanol uptake while inhibiting water uptake. The highest selectivity of methanol over water is almost 3000 at low pressure (1 kPa) and decreases gradually with increasing pressure. Therefore the adsorption of water is very small compared to methanol, a useful material property for membrane and adsorbent-based separation techniques. Grand Canonical Monte Carlo (GCMC) simulations are utilized to calculate the pure component and mixture adsorption isotherms. The water and methanol mixture simulations show that water uptake is further inhibited above the pure component because of the dominant methanol adsorption. This study reveals profound hydrophobicity in C₆₀@PAF materials and recommends C₆₀@PAF’s as suitable applicants for adsorbent-based and membrane-based separations of methanol/water mixtures and other alcohol/water separation applications.