Diffusion of propane in zeolite NaY: A molecular dynamics and quasi-elastic neutron scattering study

We report results from molecular dynamics (MD) simulations and quasi-elastic neutron scattering (QENS) measurements of the diffusion of propane in NaY zeolite at temperatures of 300, 324, and 350 K and a loading of 4 molecules per alpha-cage. The self-diffusivity, D, has been obtained from mean-squared displacement (msd), as well as from three different models of diffusion fitted to the intermediate scattering function (F(Q,t)) obtained from the MD simulation trajectories. All of the diffusivity values are consistent with each other. Further, these results are in good agreement with the experimental QENS results. It is found that the jump models describe both MD simulation and QENS data reasonably.