Dynamic properties of propylene glycol confined in ZSM-5 zeolite matrix—A computer simulation study

We performed all atom computer simulations of molecular dynamics of propylene glycol confined in ZSM-5 zeolite host matrix in order to study the characteristic of dipolar relaxation process in this system and compare it with recently published results for similar molecular systems confined in single walled carbon nanotubes. We focused on the influence of the geometric confinement inside ZSM-5 1D channels and interaction with the host system on the observed change in the character of deviation from exponential relaxation, as well as on thermal activation characteristic of the process.

► We present results of fully atomistic MD simulation of propylene glycol encapsulated in ZSM-5 host matrix.
► In contradiction to 1D chain of water in carbon nanotube, propylene glycol does not follow Debye relaxation characteristic.
► Propylene glycol confined inside ZSM-5 channels preserves the stretched exponential relaxation observed for bulk liquid.
► The deviation from the exponential relaxation characteristic is similar to the system confined in nanotubes.