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

Area of Science:

• Pavement Material Science
• Computational Chemistry
• Road Engineering

Background:

• Traditional road engineering experiments struggle to elucidate microscopic asphalt behavior.
• Molecular dynamics (MD) simulation provides molecular-level insights into asphalt composition, structure, and aging.

Purpose of the Study:

• To review recent advances in applying MD simulations to asphalt research.
• To analyze MD's capability in revealing key asphalt performance aspects.
• To identify challenges and provide methodological support for future MD studies in pavement science.

Main Methods:

• Review of molecular model construction approaches (average, multi-component, modified models).
• Analysis of MD simulations capturing molecular interactions for performance evaluation.
• Examination of MD's application to asphalt-aggregate interfaces and polymer modification.

Main Results:

• MD simulations reveal insights into high-temperature stability, low-temperature flexibility, self-healing, and aging.
• MD effectively captures molecular interactions influencing asphalt performance.
• Various modeling approaches, including polymer and interface modifications, have been developed.

Conclusions:

• MD simulation is a powerful tool for understanding asphalt at a molecular level.
• Challenges in MD include idealized modeling, computational cost, and multi-scale coupling.
• MD simulation offers significant theoretical insights and methodological support for pavement material science.