Multiscale molecular simulations on the rejuvenation of recycled asphalt mixture: An insight into molecular impact of rejuvenators in aged asphalt binders

Abstract

Asphalt rejuvenation technology is an effective method to recycle reclaimed asphalt pavement (RAP) for the production of high-quality recycled asphalt mixtures. This approach contributes to mitigating environmental pollution and facilitating resource recycling. In this study, the impact of rejuvenator molecules on the rejuvenation process was explored by utilizing theoretical models and dynamics simulations. Free volume theory models were used to calculate the diffusion coefficient, while molecular dynamics (MD) simulations revealed the internal energy changes during diffusion. Molecules with high interaction with aged asphalt are easier to reach the homogeneous state in diffusion systems under higher temperatures. The quantification of blending by Fick's 2nd law suggests that the blending process consists of three stages: an intense diffusion phase, a stabilization phase, and a homogeneous state phase. The time taken to reach the homogeneous stage depends on the chemical structure of the rejuvenators and the temperature. This study elucidates the molecular-scale mechanism of RAP rejuvenation and provides a roadmap for improving environmentally friendly RAP rejuvenation technology.