Simulation of inhibition and targeted adsorption of rubberized asphalt VOCs by UiO-66 based on molecular dynamics

The adsorption kinetics and molecular dynamics were modeled based on the structure-assembled technique of MOFs, conjugate bonding and targeted adsorption of characteristic pollutants. The mechanism of interaction between UiO-66 and rubber-modified asphalt (RMA) was simulated. The adsorption characteristics between UiO-66 and five class I carcinogens, high concentration VOCs components were simulated by Sorption module. The conjugate bonding and targeting adsorption mechanism between UiO-66 on VOCs was elucidated by combining the GC-MS analysis data. The results were showed that the interaction between UiO-66 and rubberized asphalt was influenced by the number of molecules, contact area, spatial site resistance, and active groups. The content of UiO-66 should be controlled below 3.31 %. The small size of vinyl chloride molecules made it easier to enter the pore structure of UiO-66 with a maximum inhibition rate of 91.75 %. The 1,2-dichloropropane has a large molecular size, spatial site resistance, non-conjugation effect, and the smallest adsorption amount of 72.2 %. The total concentration of VOCs was decreased from 726.38 mg/cm3 to 166.12 mg/cm3, a reduction of 77.13 %. The adsorption of UiO-66 on VOCs molecules was affected by molecular size, carbon chain length, conjugation effect, polarity and other factors. VOCs and UiO-66 form a p-d, d-d π conjugation effect based on the conjugated structure, targeting adsorption within the benzene ring of the organic framework.