Asphalt modified with treated waste tires has good environmental protection and application value. However, the nano-modification mechanism of crumb rubber (CR) with asphalt is still unclear. This research investigates the mechanism, aging, and interfacial interaction with the aggregate of CR modification asphalt (CRMA). The base asphalt and CRMA (original and aged) and two typical aggregate models were constructed. The accuracy of the model was verified through multiple indicators. The effects of CR and aging on the physical properties (density, compatibility, and diffusion coefficient), mechanical properties, component interaction behavior, and interfacial interactions with aggregates of CRMA were systematically analyzed. The results showed that the CR reduced the diffusion coefficient of asphalt by about 31%. The CR inhibited the movement of the components of asphalt (especially saturate and aromatic), which significantly improved the mechanical properties of asphalt. The compatibility between asphalt and CR significantly deteriorated after aging. The difference in the solubility parameter was about four times that before aging. It is instructive for the regeneration of CRMA. Aging led to a decrease in the shear modulus and Young’s modulus of both base asphalt and CRMA, which verified and quantified the adverse effects of aging on the mechanical properties. Comparing the two aggregates, CaCO₃ had a greater adhesion with asphalt than SiO₂. The difference ranged from 22.5% to 39.9%, which quantified the difference in the adhesion properties of acid base aggregates with asphalt. This study can provide theoretical guidance for the modification and application of CRMA.

To investigate the influence of aggregate crystalline surface anisotropy on the interfacial effects and understand the bonding mechanisms, molecular dynamics simulations were employed to analyze the spatial distribution, diffusion, and adhesion properties of asphalt on typical acidic (α-quartz, SiO₂) and weakly alkaline (calcite, CaCO₃) aggregates. The results indicated that different types and crystalline surfaces of aggregates did not alter the distribution patterns of the asphalt components on their surfaces. However, the magnitude of the radial distribution function (RDF) varied with different crystalline surfaces, and a higher RDF value was correlated with better adhesion performance. Different diffusion behaviors were exhibited by asphalt molecules on different crystalline surfaces: slower diffusion was correlated with stronger adhesion and faster diffusion with weaker adhesion. The adhesion performance was significantly affected by the anisotropy of the aggregates. In the asphalt–SiO₂ system, the van der Waals energy and surface atomic density were the major influencing factors, whereas, in the asphalt–CaCO₃ system, the electrostatic energy was significantly influenced by ionic bonding. Overall, alkaline aggregates showed greater adhesion performance with asphalt than acidic aggregates.

Asphalt modified with treated waste tires has good environmental protection and application value. However, the nano-interaction mechanism of crumb rubber (CR) and asphalt (especially its components) is unclear. In this study, molecular models of asphalt, asphalt components, CR, and CR-modified asphalt (CRMA) were constructed by molecular dynamics (MD) simulation. The validity of the model construction and parameter setting was verified by multiple indexes. The influence mechanism of CRMA density, asphalt-CR compatibility, mechanical indexes, and binding energy under the influence of temperature, CR dosage, and other factors was systematically analyzed. Results showed that the optimum temperature for preparing and storing to prevent segregation did not coincide. The solubility parameters (S_P) prediction model of the asphalt’s four components was obtained based on the multiple linear regression method. CR could enhance the mechanical properties of asphalt, but the improvement was limited to small dosages. Increasing the dosage can enhance the mechanical properties of asphalt; the mechanical properties can be significantly improved in medium- and high-temperature conditions. Bulk modulus and shear modulus were recommended for preferential analysis of the mechanical properties of CRMA. It is recommended that the optimal dosage be 20%.