Molecular Dynamics Study on the Synergistic Compatibilization Mechanism of MAH-g-SBS in Epoxy Asphalt

Epoxy asphalt is a superior polymer-modified asphalt material; however, significant differences in physicochemical properties, such as solubility parameters and dielectric constants, between epoxy resin and asphalt have led to compatibility issues that hinder its development. This study employed molecular dynamics simulations to investigate the effect of maleic anhydride-grafted styrene-butadiene-styrene (MAH-g-SBS) on the compatibility of epoxy asphalt. By analyzing parameters such as cohesive energy density, solubility parameters, energy distribution, interaction energy, radial distribution function, free volume fraction, and mean square displacement, the molecular mechanism underlying the enhanced compatibility was elucidated. The results indicate that the amphiphilic molecular structure of MAH-g-SBS significantly improves the thermodynamic compatibility between asphalt and epoxy resin, enhances interfacial affinity and stability, reduces the system’s total interaction and nonbonded energies, facilitates the dispersion and permeation of epoxy molecules into asphalt, and increases molecular mobility, thereby comprehensively enhancing the compatibility of the epoxy asphalt blend. Segregation tests and fluorescence microscopy further verified the simulation results, demonstrating that MAH-g-SBS improves the storage stability and phase uniformity of the epoxy asphalt system.