This work aimed to investigate the adsorption of toluene
in UiO-66
materials. Toluene is a volatile, aromatic organic molecule that is
recognized as the main component of VOCs. These compounds are harmful
to the environment as well as to living organisms. One of the materials
that allows the capture of toluene is the UiO-66. A satisfactory representation
of the calculated isotherm steep front and sorption capacity compared
to the experiment was obtained by reducing the force field σ
parameter by 5% and increasing ε by 5%. Average occupation profiles,
which are projections of the positions of molecules during pressure
increase, as well as RDFs, which are designed to determine the distance
of the center of mass of the toluene molecule from organic linkers
and metal clusters, respectively, made it possible to explain the
mechanism of toluene adsorption on the UiO-66 material.