Investigation of interfacial degradation mechanism and debonding behavior for degraded rubber asphalt-aggregate molecular system using a molecular dynamics method

This study aims to investigate the debonding damage behaviors in rubber asphalt-aggregate interfaces under different rubber degradation degrees from a molecular-scale perspective. The pull-off test was simulated using molecular dynamics (MD) to determine the damage patterns at the asphalt-aggregate interface. The digital image processing (DIP) technique was employed to quantify the percentages of cohesive debonding, and the radial distribution function (RDF) and mean square displacement (MSD) was performed to explain the adhesion and cohesion damage mechanisms. In addition, the pull-out test results were compared with the simulated values to verify the reliability of the asphalt-aggregate molecular model. The findings of this study reveal that the presence of rubber powder molecules enhances the cohesion among asphalt molecules and mitigates damage to the cohesion at the asphalt-aggregate molecular interface. As rubber degradation progresses, the damage mode undergoes a gradual transition from adhesive damage to cohesive damage at the asphalt-aggregate interface. At lower temperatures, there is an increase in the internal aggregation of asphalt molecules, and the debonding rate of asphalt molecules at the mineral-aggregate interface rises from 7.67% to 35.67% following complete rubber degradation. Conversely, at higher temperatures, the asphalt-aggregate molecular system is primarily governed by the bonding of “double bond” and “single bond” groups, with cohesive damage dominating the asphalt matrix. The pull-out test results showed similar trends with the simulated values, indicating that the asphalt-aggregate molecular model in this study was relatively reasonable. The present study provides some guidance on the damage behavior of degraded rubberized asphalt-aggregate interface.