
This paper investigates the diffusion of limonene through three types of polypropylene (PP) materials (PP-H, PP-B and PP-R) by using molecular dynamics method and evaluates the influence of types of polypropylene material on the diffusion behaviour of limonene. The diffusion coefficients of limonene in PP-H, PP-B and PP-R are obtained at 313K and 353K, and the accessible free volumes for polymers PP-H, PP-B and PP-R are calculated by using the probe radius rp = 0.09, 0.11, 0.128 and 0.209 nm, respectively. The simulations show that the limonene molecules squirm slowly in the polymer cell rather than jumping and that the movements of limonene in PP-R are more active than that in PP-H and PP-B.