Molecular Dynamics Investigation of Thickness Effects on Tensile Fracture and Component Migration in Asphalt Films.

Tensile fracture in asphalt involves complex mechanical responses and component migration. This study employs molecular dynamics (MD) simulations with the COPMASS II force field to investigate water intrusion at the asphalt-aggregate interface and subsequent tensile cracking at the nanoscale. To evaluate moisture damage, a ternary interface model was constructed using a specific distribution of water molecules at a target density. Results indicate that thickness significantly enhances moisture resistance; specifically, the asphalt film in the thinnest model (AS1) was penetrated by water molecules, leading to localized interfacial failure. Further uniaxial tensile simulations at a loading rate of 0.01 Å/psreveal that as film thickness increases (AS1 to AS4), the peak stress rises from 103.2 to 113.8 MPa, and the fracture energy increases from 136 to 747 kcal/mol. Based on the density redistribution of SARA fractions, component migration is divided into three stages: structural relaxation, resin-driven de-peptization, and polar component re-aggregation. Finally, the Asphaltene Index (IA) is proposed as a predictive indicator, showing that cracks consistently initiate in regions with minimum IA values. These findings provide quantitative insights into the molecular mechanisms underlying asphalt durability.