Fast one-dimensional gas transport in molecular capillary embedded in polymer crystal

The diffusion mechanism of noble gases in the α form crystal of syndiotactic polystyrene was investigated using a molecular dynamics simulation. The diffusion process was analyzed in connection with the cavity structure. A capillary-like cavity structure was clearly found in the α form. The efficiency of the gas diffusion in the capillary was much higher. The diffusion coefficients were more than one order higher than those in amorphous polystyrene. The anisotropy of diffusion becomes more significant for the larger size gases, whose diffusion in the α form can be effectively described by a one-dimensional transport.