Molecular study on diffusion behavior and performance recovery of aged asphalt binder containing functional rejuvenators

In hot in-place recycling (HIR) technology, there are many shortcomings and challenges such as low mixing temperature, short mixing time and less virgin asphalt binder, demanding multifunctional rejuvenators with higher diffusion rates. Therefore, there is an urgent need to develop a rejuvenator that balances diffusion rate and performance recovery. In this study, molecular dynamics (MD) simulation was employed to establish the basic structure of oil fractions, including chain alkanes, cycloalkanes and aromatic hydrocarbons. To improve the diffusion rate of rejuvenators, functional groups in penetrants and surfactants, such as hydroxyl, carboxyl, amide, ether, and ester groups, were incorporated into the basic structure for artificial design and enhancement. The diffusion rates of the primary and enhanced structures were investigated, and the internal factors for diffusion were analyzed. Furthermore, two rejuvenation methods for rejuvenators were proposed based on the changes in non-bond interaction energy in different asphalt binder systems. Moreover, the performance recovery of different rejuvenators were investigated. The results show that the diffusion rate of chain alkanes in the basic structure is the fastest, while that of aromatic hydrocarbons is the slowest. When ether and ester groups are used as enhanced structures, the diffusion rates of chain alkanes increase by 34.7% and 61.1%, respectively. Regarding performance recovery, chain alkanes exhibit the best performance recovery effect, which is further enhanced when ether and ester groups are employed as enhanced structures.