Diffusion and interaction mechanism of rejuvenating agent with virgin and recycled asphalt binder: a molecular dynamics study

ABSTRACT The quality of asphalt binder recycling is largely dependent on molecular diffusion between virgin asphalt binder, aged asphalt binder, and rejuvenator. In this study, molecular dynamics (MD) simulations were used to study diffusion and interaction mechanism of rejuvenating agent in recycled asphalt binder. The diffusion process of rejuvenator into virgin and aged asphalt binder was studied using a three-layered model. A mixture model of virgin and aged asphalt binder was built to evaluate the effect of rejuvenator on the molecular structure of asphalt binder, such as nanoaggregate behaviour and translational mobility. The simulation results of the layered model suggest that rejuvenator may improve blending efficiency of virgin and aged asphalt binder depending on temperature. The calculated inter-diffusion coefficients indicate that the rejuvenator diffuses faster into virgin asphalt binder than aged asphalt binder. The radial distribution functions of asphaltene, resin, and aromatic pairs show that rejuvenator causes the molecular structures of virgin and aged asphalt binder more similar to that of virgin asphalt binder. The rejuvenator reduces the self-association trends of asphaltene molecules, but saturates from local aggregation inside the rejuvenated asphalt binder. On the other hand, rejuvenator increases translational mobility of saturate, aromatic, resin and asphaltene fractions.