Intracrystalline zeolite silanol defect groups (≡SiOH) were modelled in silicalite (silica ZSM-5, MFI) using experimental data. We make a molecular dynamics study on the self-diffusivity of benzene with defects. The simulations at three different loadings (1, 3 and 5 per unit cell) temperatures (298, 348 398 K) allow to calculate self-diffusivity, adsorption energy activation energy. results sh...
