Adhesion between asphalt molecules and acid aggregates under extreme temperature: A ReaxFF reactive molecular dynamics study

Abstract In this paper, reactive molecular dynamics is used to investigate the adhesion between asphalt molecules and aggregates, and explore the mechanism of action between asphalt and aggregates. Different asphalt molecules, system temperatures and aging of asphalt are considered. Through numerical simulation, it was found that there are physical (van der Waals force) and chemical interactions between the aggregates and the asphaltene molecules containing hydrogen atoms. The new bond is generated through the chemical reaction, which provides strong bonding force to enhance the adhesion of the interface. Other types of molecules and aggregates are only combined through physical attraction, and the bonding force is weak. In addition, the aging of the asphalt causes the loss of hydrogen atoms, so the adhesion between the asphalt and the aggregate is weakened. In summary, numerical simulation results provided a reference for the research and production of asphalt materials with better adhesion properties.