A Molecular Dynamics Approach to the Impacts of Oxidative Aging on the Engineering Characteristics of Asphalt

Wei Cao, Elham Fini

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


Oxidative aging is an inevitable environmental factor that accelerates asphalt pavement deterioration. This study employed a molecular dynamics simulation to investigate the impact of aging on asphalt cement from the perspectives of thermodynamic properties, and diffusion and adhesion characteristics. Results indicate that aging increased bulk density from 1.008 to 1.081 g/cm3 and cohesive energy density by 15.6%, which was attributed to the promoted molecular polarity and intermolecular attractiveness. The enhanced molecular interactions also reduced molecular mobility, which led to an increase in the glass transition temperature by 30 K, suggesting that aging diminished the resistance of asphalt to thermal cracking. Simulations of the diffusion behaviors across different temperatures demonstrated that the Arrhenius relationship described well the temperature dependence of the diffusion coefficient, and that aging considerably slowed down the diffusion process as represented by Arrhenius prefactor D0, which dropped by 38.2%. The asphalt–aggregate adhesion was assessed using layered models with and without a water interlayer of different thicknesses. The adhesion was enhanced upon aging due to the significantly improved electrostatic interactions at the interface. Evaluation of the residual adhesion with the presence of interfacial water suggested that aging would raise the moisture susceptibility of asphalt pavement. The increase in molecular polarity was considered to be highly responsible for these aging consequences, and was thus further investigated via the electrostatic potential surface and dipole moment.

Original languageEnglish (US)
Article number2916
Issue number14
StatePublished - Jul 2022
Externally publishedYes


  • asphalt–aggregate adhesion
  • diffusion rate
  • electrostatic potential surface
  • molecular polarity
  • oxidative aging

ASJC Scopus subject areas

  • Chemistry(all)
  • Polymers and Plastics


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