文摘
On the basis of the recently synthesized cyclo-1,4-phenylene-2′,5′-thienylenes ([n]CPTs) (Ito et al. Angew. Chem. Int. Ed.2015, 54, 159–163), a set of nanoporous molecular crystals were designed, and the adsorption properties were investigated by means of Grand canonical Monte Carlo simulations, in which the force field for describing the interactions between molecules was derived from the dispersion-corrected double-hybrid density functional theory. A sufficient number of accurate reference data is used for producing the force field, which confirms the accuracy of our simulations. The results suggest that the tunable pore size of CPTs makes them suitable for practical applications of H2 or CO storage, and very interestingly, under proper conditions, they are potential candidates for purification of H2. The multiscale simulations provide new insight into the application of the novel thiophene-based CPTs in gas storage and purification.
