Influence of acidity and alkalinity of water environments on the water stability of asphalt mixture: Phase I - molecular dynamics simulation

The pH of water environments surrounding asphalt pavements is not constant at 7.0. Previous studies have demonstrated that the erosion of asphalt mixtures is more severe in acidic or alkaline water environments. However, the underlying mechanism remains unclear. To fulfill this research gap, the molecular dynamics (MD) simulation was employed in this study to explore the erosion influence of three different aqueous solutions on asphalt and asphalt-aggregate interface. Asphalt-solution systems and asphalt-aggregate systems under the different water environments were established. Through investigating the nanostructure change of the asphalt and asphalt-aggregate interface, the relative concentration (RC) and mean square displacement (MSD) of asphalt molecules, and the adhesion work between asphalt and aggregate were analyzed. The results show that the nanostructure of asphalt changes under acidic and alkaline water conditions, which further results in the decrease of the asphalt cohesion. In addition, the study revealed that the acidic and alkaline water solutions promote the molecular migration of SARA (saturates, aromatics, resins, and asphaltene) components, leading to the molecule reorganization at the asphalt-aggregate interface, finally affecting the bonding performance of asphalt-aggregate and the water stability of asphalt mixtures. These findings are anticipated to provide new insights into the influence of acidic and alkaline water environments on the water stability of asphalt mixture from the molecular scale perspective.