Influence of chloride salt erosion on the adhesion of asphalt-aggregate interfaces considering mineral anisotropy: insights from molecular dynamics

Context Asphalt, a polymer mixture composed of various hydrocarbons, is extensively utilized due to its excellent performance. To evaluate the sensitivity of asphalt concrete to chloride salt damage at the nanoscale, considering the anisotropy of aggregate mineral crystal orientation, molecular dynamic simulations were employed to model the interface interactions between asphalt and aggregate mineral components (silica and calcite) under chloride salt exposure. The wetting processes of water droplets and chloride salt droplets on different crystal surfaces of silica and calcite were analyzed. Furthermore, the adhesive energy, decohesion energy, degradation ratio, and energy ratio of the interaction model between asphalt and aggregate mineral interfaces were analyzed to reveal the variations in the interfaces between the two components. The results demonstrated that the anisotropy of the minerals significantly affects the adhesion energy of asphalt and aggregate. Moreover, the surface hydrophilicity of calcite was larger than that of silica. The interfacial adhesion energy of asphalt-calcite was larger than that of asphalt-silica under dry condition and chloride salt attack, and the interfacial adhesion energy of both asphalt and mineral decreased with the increase of chloride salt concentration. The degradation ratio and energy ratio values of asphalt and calcite were larger than those of asphalt and silica, and the anisotropy of the mineral surface affected the degradation ratio and energy ratio values. This study provides a new method and theoretical basis for further research on the damage mechanism and strengthening measures of asphalt-aggregate under chloride salt attack. Methods To investigate the interaction between asphalt and mineral aggregates under chloride salt erosion, models of asphalt, aggregate, and asphalt/aggregate composite systems were constructed using the Amorphous Cell module in Materials Studio 2020 software. Molecular dynamic simulations of the asphalt/aggregate composite system were then conducted using the Forcite module, employing the COMPASS II force field to describe atomic and molecular interactions. Initially, considering the crystal orientation and surface configuration of the aggregate minerals, the impact of mineral anisotropy on the asphalt-aggregate interface model was analyzed. Subsequently, by simulating the contact states of nano water droplets and chloride salt droplets with different mineral surfaces, the wetting characteristics of nano water droplets on silica and calcite surfaces were determined. Lastly, considering the corrosion effect of chloride solution at different concentrations, the adhesion energy, debonding energy, degradation ratio, and energy ratio of the asphalt-aggregate interface interaction model were analyzed.