Molecular dynamics simulations of longer n-alkanes in silicalite: state-of-the-art models achieving close agreement with experiment

The diffusion of longer n-alkanes (n-C8–n-C16) in silicalite was studied using molecular dynamics simulations in the temperature range of 300–400 K. A close agreement is found with previous quasi-elastic neutron scattering studies for both calculated diffusion coefficients and activation energies.