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.

Rejuvenating aged asphalt is critical for sustainable road construction and resource utilization. This paper systematically reviews the current research on rejuvenators, focusing on their classification and the micro-, and macro-properties of rejuvenated asphalt. Rejuvenators are categorized into mineral oil-based, bio-based, and compound types. Each type offers distinct advantages in recovering the performance of aged asphalt. Mineral oil-based rejuvenators primarily enhance low-temperature cracking resistance through physical dilution, while bio-based rejuvenators demonstrate superior environmental sustainability and stability. Compound rejuvenators, particularly those incorporating reactive compounds, show the best results in repairing degraded polymer modifiers and improving both low- and high-temperature properties of aged, modified asphalt. Atomic Force Microscopy (AFM), Fluorescence Microscopy (FM), and Scanning Electron Microscopy (SEM) have been applied to analyze the micro-properties of rejuvenated asphalt. These techniques have revealed that rejuvenators can restore the microstructure of aged asphalt by dispersing agglomerated asphaltenes and promoting molecular mobility. Functional groups and molecular weight changes, characterized by Fourier Transform Infrared Spectroscopy (FTIR) and Gel Permeation Chromatography (GPC), indicate that rejuvenators effectively reduce oxidation products and molecular weight of aged asphalt, restoring its physicochemical properties. Macro-property evaluations show that rejuvenators significantly improve penetration, ductility, and fatigue resistance. Finally, this review identifies the key characteristics and challenges associated with rejuvenator applications and provides an outlook on future research directions.