Abstract
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 GC-MS 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 ΔSP 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 UiO-67 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.
Published Version
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