Asphalt VOC Emission Reduction Mechanism Based on Molecular Simulation and Structural Regulation of Zeolites

To reduce environmental pollution caused by volatile organic compounds (VOCs) released during asphalt application, various porous materials have been used to adsorb asphalt VOCs due to their rich pore structures. However, asphalt VOCs are so complex that emission reduction mechanisms still require further study. In this study, Materials Studio was used to simulate the molecular dynamics of asphalt VOC adsorption by ZSM-5 zeolite. The adsorption heat, capacity, and energy of ZSM-5’s adsorption of the main asphalt VOCs was obtained by means of molecular simulation to reveal the adsorption rules and selectivity. Zeolite model simulations with different structures were run to investigate possibilities for the optimization of ZSM-5. In addition, the actual VOC emission reduction effects of ZSM-5 in asphalt were compared with the MS simulation results. The VOC emission reduction mechanism was discussed based on both microscopic simulations and macroscopic verification. The results show that hydrocarbon derivative VOCs are more likely to be adsorbed due to their higher polarity. The smaller molecules of these VOCs are easier to adsorb because they occupy a smaller pore volume. When several molecules are mixed, competitive adsorption occurs. The selective adsorption probabilities of n-hexane, 1-methylcyclopentene, and toluene increase. In relation to the structure of zeolites, the Si/Al ratio and pore size of zeolites can both affect adsorption ability. A low Si/Al ratio can increase the number of surface acid active sites, while a micro–mesoporous structure increases the pore volume. The actual emission reduction data confirm that computational simulation has high accuracy in evaluating VOC emission reduction based on physical adsorption. Low-Si/Al-ratio and micro–mesoporous zeolites show better emission reduction ability for non-benzene VOCs than high-Si/Al-ratio and microporous zeolites. The emission reduction efficiency is up to 44%. However, the aromatization reaction was more easily catalyzed by zeolites, leading to the discrepancy between the simulated adsorption data and the actual situation. In future work, the boundary conditions and parameter settings of the simulations should be changed to achieve greater accuracy.