Using a Molecular Dynamics Simulation to Investigate Asphalt Nano-Cracking under External Loading Conditions

Recent research shows that macro-scale cracking in asphalt binder may originate from its intrinsic defects at the nano-scale. In this paper, a molecular dynamics (MD) simulation was conducted to evaluate the nucleation of natural defects in asphalt. The asphalt microstructure was modeled using an ensemble of three different types of molecules to represent a constituent species: asphaltenes, naphthene aromatics and saturates, where the weight proportion of 20:60:20 was used to create an asphalt-like ensemble of molecules. Tension force was then applied on the molecular boundaries to study the crack initiation and propagation. It was discovered that the natural distribution of atoms at microscale would affect the intrinsic defects in asphalt and further influence crack initiation and propagation in asphalt.