Molecular dynamics simulation of asphalt-aggregate interface adhesion strength with moisture effect

Abstract

This study developed an atomistic simulation framework based on the classical molecular dynamics (MD) method to study the moisture-induced damage at the asphalt-aggregate interface. The interface adhesion strength of the asphalt–quartz system was predicted using MD simulation for the first time. The interface stress-separation curve under tension that was obtained from MD simulation resembles the failure behaviour measured from the pull-off strength conducted at the macroscopic scale. The results show that the presence of moisture at the asphalt–quartz interface significantly reduces the interface adhesion strength. The interface failure process is affected by the chemical compositions of asphalt. The interface adhesion strength decreases as the moisture content increases or the temperature increases. It was found that the atomistic model size (number of atoms) and the loading rate in MD simulation have considerable effects on the predicted interface adhesion strength. The findings from MD simulation provide fundamental understanding of material failure at the atomistic scale that cannot be observed at the normal experimental testing environment for asphalt materials. The MD simulation results can be potentially calibrated and utilised as inputs for higher scale micromechanical models to predict bulk mechanical responses of asphalt mixtures.