Performance of Asphalt Materials Based on Molecular Dynamics Simulation: A Review.

With the rising performance demands in road engineering, traditional experiments often fail to reveal the microscopic mechanisms behind asphalt behavior. Molecular dynamics (MD) simulation has emerged as a valuable complement, enabling molecular-level insights into asphalt's composition, structure, and aging mechanisms. This review summarizes the recent advances in applying MD to asphalt research. It first outlines molecular model construction approaches, including average models, three- and four-component systems, and modified models incorporating SBS, SBR, PU, PE, and asphalt-aggregate interfaces. It then analyzes how MD reveals the key performance aspects-such as high-temperature stability, low-temperature flexibility, self-healing behavior, aging processes, and interfacial adhesion-by capturing the molecular interactions. While MD offers significant advantages, challenges remain: idealized modeling, high computational demands, limited chemical reaction simulation, and difficulties in multi-scale coupling. This paper aims to provide theoretical insights and methodological support for future studies on asphalt performance and highlights MD simulation as a promising tool in pavement material science.