Analysis of the Storage Stability Property of Carbon Nanotube/Recycled Polyethylene-Modified Asphalt Using Molecular Dynamics Simulations

• Main Authors: Caihua Yu, Kui Hu, Qilin Yang, Dandan Wang, Wengang Zhang, Guixiang Chen, Chileshe Kapyelata
• Format: Article
• Language: English
• Published: MDPI AG 2021-05-01
• Series: Polymers
• Subjects: recycled polyethylene (RPE); modified asphalt; carbon nanotubes (CNT); molecular dynamics (MD) simulation; storage stability; interaction mechanisms
• Online Access: https://www.mdpi.com/2073-4360/13/10/1658

Carbon nanotubes (CNTs) can improve the storage properties of modified asphalt by enhancing the interfacial adhesion of recycled polyethylene (RPE) and base asphalt. In this study, the interaction of CNT/RPE asphalt was investigated using molecular dynamics simulation. The base asphalt was examined using a 12-component molecular model and verified by assessing the following properties: its four-component content, elemental contents, radial distribution function (RDF) and glass transition temperature. Then, the adhesion properties at the interface of the CNT/RPE-modified asphalt molecules were studied by measuring binding energy. The molecular structural stability of CNTs at the interface between RPE and asphalt molecules was analyzed through the relative concentration distribution. The motion of molecules in the modified asphalt was studied in terms of the mean square displacement (MSD) and diffusion coefficient. The results showed that CNTs improved the binding energy between RPE and base asphalt. CNTs not only weakened the repulsion of RPE with asphaltenes and resins, but also promoted the interaction of RPE with light components, which facilitated the compatibility of RPE with the base asphalt. The change in the interaction affected the molecular motion, and the molecular diffusion coefficient in the CNT/RPE-modified asphalt system was significantly smaller than that of RPE-modified asphalt. Moreover, the distribution of the asphaltene component was promoted by CNTs, resulting in the enhancement of the storage stability of RPE-modified asphalt. The property indexes indicated that the storage stability was significantly improved by CNTs, and better viscoelastic properties were also observed. Our research provides a foundation for the application of RPE in pavement engineering.