Computational screening for clathrates among predicted crystal structures

We present a computational study of gas adsorption in a large set of predicted porous organic molecular crystal structures. A large number of computer-generated porous crystal structures of o- and m-fluorophenol, resorcinol and triptycene trisbenzimidazolone were screened for their ability to adsorb xenon, carbon dioxide and methane, and thereby form clathrates. The thermo- dynamic driving force for gas adsorption was calculated with rigid-body lattice dynamics and grand canonical Monte Carlo simulations, using an accurate anisotropic force field with elec- trostatic multipoles. The results suggest that the studied com- pounds may form several clathrate structures at mild temper- atures and pressures, which may facilitate carbon capture or separation of gases by molecular sieving.