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Asphalt, as an indispensable binder in road paving, plays an important role in transportation development. However, the mechanism of action between the modifier and asphalt cannot be fully explained by the existing test methods. This paper combines molecular simulations with experiments to provide a research and analysis tool to evaluate the "structure−performance" relationship of asphalt. From the trend of experimental results, the optimal content of Nano-Fe2O3 is 1% to 3%. The AFM micrograph of the asphalt material shows that at 3%, the Nano-Fe2O3 can be effectively dispersed in the asphalt and the unique " bee structures " of the asphalt can be adsorbed around the modifier. Molecular dynamics studies and results show that when Nano-Fe2O3 are incorporated into the asphalt and have a strong adsorption force on the colloidal structure of asphalt, the " bee structures " can be adsorbed around the Nano-Fe2O3. In the range of 208–543 K, the sol-gel structure of asphalt in the Nano-Fe2O3/asphalt composite system is gradually disrupted. [ABSTRACT FROM AUTHOR]

Based on the four-component theory of asphalt, molecular models of the saturate, aromatic, resin, and asphaltene were constructed, respectively. The styrene–butadiene–styrene (SBS) polymer was used as the modifier. Using density functional theory (DFT) to study the effect of SBS on the molecular vibration of each component of asphalt, the vibration spectrums and binding energy of the systems composed of SBS and each component molecule of asphalt were calculated. Prepared SBS modified asphalt and measured Fourier transform infrared spectroscopy (FTIR) before and after the experiment. The results show that after SBS was added to asphalt, no chemical reaction occurred, and the system was mainly physical blending. The vibrational peak intensity of SBS and the light components of asphalt (saturate and aromatic) is stronger than that of SBS and the heavy components of asphalt (resin and asphaltene). The interaction strengths of asphalt components and polybutadiene (PB) blocks, polystyrene (PS) blocks of SBS are different. The binding energy of SBS and the saturate is the lowest and the bonding of the system is weakest. The bonding of the systems of SBS and the aromatic, resin, asphaltene is stable, and the stability of these systems are all stronger than that of SBS and the saturate. [ABSTRACT FROM AUTHOR]