Review on the diffusive and interfacial performance of bituminous materials: From a perspective of molecular dynamics simulation

• MD simulations on diffusion behaviors of bitumen systems were reviewed. Atomic-level mechanism and influence factors self-healing performance demonstrated. Molecular models evaluation parameters bitumen-aggregate interface overviewed. Influence adhesion model summarized. The cohesive adhesive performances bituminous materials significantly affect the service life asphalt pavement. molecular dynamics (MD) simulation method has been proved as an effective tool to predict thermodynamics different multi-substance multi-phase during diffusion, self-healing, interfacial interaction processes. This paper aims comprehensively review application cases dynamic systems. oxygen, moisture, rejuvenator molecules in matrix could be illustrated from considering temperature, pressure, humidity. Moreover, mobility distribution aggregate surface remarkably influenced bonding level moisture sensitivity. In addition, molecular-scale indices for potential Further, representative bitumen-(moisture)-aggregate models, corresponding parameters, strength Besides, effects components, type, invasion, temperature variation, pull-off tension rate summarized discussed. can help us fundamentally understand behaviors, characteristics at atomic develop more functions addressing scientific issues sustainable materials.