Molecular Dynamics of Alkanes in Faujasite Zeolites

Molecular dynamics simulations of C1 through C14 n-alkanes have been used to elucidate diffusion mechanisms in siliceous faujasite zeolites. Additional simulations of the bulk liquids were conducted to compare the liquid and adsorbed phases. Macroscopic quantities, such as heats of adsorption, diffusivities, and activation energies, were calculated and compare well with experimental values. In addition, the simulations provide detailed information about the mechanisms of alkane diffusion in the confined pores of faujasite.