Molecular dynamics-based targeted adsorption of hazardous substances from rubberized asphalt VOCs by UiO-67

The interplay among UiO-67 and rubberized-asphalt components has been examined according to its molecular scale. The adhesion kinetics of UiO-67 to VOCs molecules in asphalt was modeled. The binding energy, radial distribution function (RDF), solubility parameters (SP), mean square displacement (MSD) and other parameters among UiO-67 to rubberized-asphalt components were evaluated in depth. The Sorption module was simulated the adsorption behavior of UiO-67 on 12 malodorous gases and 5 primary carcinogens. In combination with GCMS results, the conjugative bonds and target attachment mechanisms for UiO-67 with VOCs were clarified. It was indicated that the binding energy among UiO-67 to the components were all negative. The radial distribution of asphalt was characterized as proximally ordered and remotely disordered. The Delta SP was less than 1.6, which was indicated that UiO-67 could be compatible with asphalt. The overall inhibition effect of UiO-67 on a group of carcinogens was exceeded 70 %. The presence of conjugation effect was allowed the adsorption sites of vinyl chloride and 1,3 butadiene to occur at high densities within the benzenoid. The concentration reduction of UiO67 for hydrogen sulfide, carbon disulfide, and dimethyl sulfide was more than 80 %. The higher polarity was predisposed substances such as hydrogen sulfide and isobutanol to interact with the non-benzene ring region of UiO-67.