文摘
Molecular dynamics simulations were used to investigate the diffusion of six small gas molecules in a crystalline porous organic cage, CC3. A flexible host model was used to simulate transient channel formation, the effects of which are reflected in the calculated diffusion coefficients for the six gases of 5.64 脳 10鈥?, 5.94 脳 10鈥?, 2.60 脳 10鈥?, 9.60 脳 10鈥?, 2.40 脳 10鈥?, and 1.83 脳 10鈥?0 m2 s鈥?, respectively, for H2, N2, CO2, CH4, Kr, and Xe. By contrast, a larger gas molecule, SF6, was predicted to be unable to diffuse in the pores of this material. We introduce a new method鈥攁 void space histogram鈥攖o analyze dynamic pore topologies and to graphically illustrate the structural factors determining guest diffusion.