Molecular Dynamics Simulation and the Regeneration and Diffusion Effects of Waste Engine Oil in Aged Asphalt Binder

Yuxuan Sun, Augusto Cannone Falchetto*, Fan Zhang, Di Wang, Wei Chen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

1 Citation (Scopus)
9 Downloads (Pure)


In recent years, the potential of waste engine oil (WEO) as a rejuvenator for aged asphalt binders has gained significant attention. Despite this interest, understanding WEO’s regeneration mechanism within aged asphalt binders, particularly its diffusion behavior when mixed with both aged and virgin asphalt binders, remains limited. This study adopts a molecular dynamics approach to constructing models of virgin, aged, and rejuvenated asphalt binders with different WEO contents (3%, 6%, 9%, and 12%). Key properties such as the density, glass transition temperature, cohesive energy density, solubility parameter, viscosity, surface free energy, fractional free volume, and diffusion coefficient are simulated. Additionally, models of rejuvenated asphalt binder are combined with those of aged asphalt binder to investigate mutual diffusion, focusing on the impact of WEO on the relative concentration and binding energy. The findings reveal that WEO notably decreased the density, viscosity, and glass transition temperature of aged asphalt binders. It also improved the molecular binding within the asphalt binder, enhancing crack resistance. Specifically, a 9% WEO content can restore the diffusion coefficient to 93.17% of that found in virgin asphalt binder. Increasing the WEO content facilitates diffusion toward virgin asphalt binders, strengthens molecular attraction, and promotes the blending of virgin and aged asphalt binders.

Original languageEnglish
Article number2212
Number of pages18
Issue number10
Publication statusPublished - May 2024
MoE publication typeA1 Journal article-refereed


  • molecular dynamics
  • mutual diffusion
  • regeneration mechanism
  • waste engine oil (WEO)


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