Compatibilizers play a critical role in resolving compatibility issues between styrene–butadiene–styrene (SBS) modifiers and asphalt systems. These additives enhance the uniform dispersion of SBS modifiers and stabilize their cross-linked network structure within the asphalt matrix. This study employed molecular dynamics (MD) simulations via Materials Studio (MS) to investigate the effects of a compatibilizer on compatibility mechanisms and diffusion behavior in SBS-modified asphalt (SBSMA). Model validation was conducted through density and glass transition temperature (Tg) analyses. The cohesive energy density (CED) and solubility parameters were quantified to assess the impact of compatibilizer dosage on system compatibility. Radial distribution function (RDF) and mean square displacement (MSD) analyses elucidated molecular diffusion dynamics. The results indicate that compatibilizers enhance cohesive energy density by 12.5%, suppress irregular intermolecular motion, and reduce system instability. The synergistic interaction between aromatic and saturated components in compatibilizers effectively disperses asphaltene aggregates and inhibits π–π stacking. Additionally, strong solubility interactions with hydrocarbon mixtures facilitate the diffusion of asphaltene gum molecules. These findings provide molecular-level insights for optimizing compatibilizer design in SBSMA applications.

The effects of heavy traffic and complex natural environmental conditions have made the problem of the inadequate life expectancy of asphalt pavements increasingly pronounced. In this study, finite-element software was used to establish the three-dimensional analytical model of temperature-load coupling under different axial loads and calculate the distribution law of temperature-load coupling stress under the most unfavorable loading conditions. By comparing temperature and coupled stresses at different depths, the extent to which combined stress changes due to environmental factors affect different depths was determined. Finally, the fatigue life patterns of asphalt pavements under different seasons and axle loads were analyzed. The results showed that the temperature-load coupling stress varied periodically under different axial loads. Among them, the temperature stress had less influence on the coupling stress in spring and fall and more influence in winter. As the depth increases, the coupling stresses and their range of influence gradually decrease. Also, the farther away from the wheel load position, the smaller the traveling load disturbance and the closer the coupling stresses were to the temperature stresses. Under the most unfavorable loading conditions, the change rule of the degree of influence of environmental effects along the depth direction showed that the winter gradually decreased, the spring and fall seasons for the first time decreased and then increased, and the minimum influence on the road surface was at 9 cm. Overall, the degree of influence of environmental action at different axial loads was 70.53%, 41.90%, 27.13%, and 23.77% along the depth direction.