A Molecular Dynamics Simulation Approach to Predict Release of Polycyclic Aromatic Hydrocarbons from Asphalt Concrete Pavements

摘要

Polycyclic Aromatic Hydrocarbons (PAHs) are known carcinogens, and previous research reported different concentrations of PAHs in the Asphalt Concrete (AC) Pavements. The PAHs released from the asphalt binder and contaminate the soil and water over the time under different environmental and mechanical conditions. In this study, Molecular Dynamics (MD) simulation has performed to predict the release of Naphthalene PAH from asphalt binder component, Asphaltene Phenol in the presence of moisture and vehicle tire pressures. The release of PAH is predicted by computing energy losses under 0% to 5% moisture content and no vehicle tire pressure to 0.69 MPa tire pressure. The energy loss between PAH and Asphaltene Phenol molecules at 5% moisture and no tire pressure is 89% compare to 0% moisture. At 0.55 MPa and 0.69 MPa tire pressures and at 5% moisture, the energy loss is 89% and 85% compared to 0% moisture, respectively. The results indicate that PAH will release less from AC pavements under high tire pressure but will release more under high moisture content.