Nano-micelle formation and aggregation in SBS-Modified asphalt induced by π-π interaction using molecular dynamics

• Published in: Materials & design Vol. 237; p. 112571
• Main Authors: Liu, Zhiyang, Wang, Peng, Huang, Zhenfu, Ren, Ruibo, Liu, Kai
• Format: Journal Article
• Language: English
• Published: Elsevier 01.01.2024
• Subjects: Molecular dynamics; Nano-micelle aggregation; SBS-modified asphalt; Storage stability; π – π conjugate interaction
• ISSN: 0264-1275
• DOI: 10.1016/j.matdes.2023.112571

Maintaining the storage stability of polymer-modified asphalt is crucial to its optimal performance. The phase separation in styrene–butadiene–styrene (SBS) -modified asphalt during high-temperature storage has not been solved due to the lack of fundamental understanding of intermolecular interaction. This study aims to reveal the formation of molecular nano-micelles and endogenous π-π interaction in the SBS-modified asphalt. Molecular simulation indicates that incorporating more than 7 % SBS into bitumen forms SBS self-aggregates that entangle with asphaltenes, causing a reorganization of the colloidal structure. The SBS aggregation is dominated by the π – π conjugate interactions and steric hindrance of confused aromatic. In low-content SBS-modified asphalt (<4%), SBS molecules are constrained by the asphaltenes through Y- and T-shaped π–π conjugates. In high-content SBS-modified asphalt (>7%), SBS interlocks parallel benzene rings and selectively adsorbs maltene from neat bitumen. High concentrations of SBS in the modified asphalt increase inter-SBS attraction but decrease asphaltene-SBS interaction, causing SBS self-aggregation and segregation from asphaltene-rich phase. Atomic force microscope and fluorescence microscope tests demonstrate the selective maltene adsorption and phase migration in high-content SBS-modified asphalt, and macro performance exhibits severe phase separation and degradation. This study provides a new perspective on improving the storage stability of high-content SBS-modified asphalt.