Abstract
This study utilized molecular dynamics simulations to assess the rejuvenation of aged asphalt (AA) with waste soybean oil (WSO) and functionalized SBS polymers, focusing on: 1) constructing and validating models for virgin asphalt (VA), AA, and composite rejuvenated asphalt with WSO and polymers; 2) analyzing diffusion effects and binding abilities in these rejuvenated models; 3) evaluating interface binding and diffusion behaviors in composite rejuvenated models. The addition of functionalized SBS molecules and WSO improved the diffusion rates of various components within these models. Specifically, functionalized linear-SBS (LSBS) molecules demonstrated superior diffusion performance compared to star-SBS (SSBS) molecules. Incorporating WSO and polymers into the AA model increased the occupied volume of all rejuvenated models. The free volume fraction (FFV) in rejuvenated asphalt models exceeded that in AA at 433 K, suggesting that the inclusion of WSO and polymers enhances molecular mobility. As temperature increased, the interaction energy between polymers and asphalt components decreased. LSBS molecules exhibited stronger interactions with asphalt components than SSBS molecules, whose interaction energy was significantly enhanced by hydrogenation treatment. In rejuvenated-rejuvenated asphalt models, the interface interaction energy was higher than in VA–VA models, suggesting improved interface stability. However, diffusion rates of various components in rejuvenated-rejuvenated asphalt models were lower than those in VA–VA models.
Recommended Citation
K. Shi et al., "Molecular Dynamics Simulation Insights into Rejuvenating Aged Asphalt with Waste Soybean Oil and Polymers," Construction and Building Materials, vol. 439, article no. 137260, Elsevier, Aug 2024.
The definitive version is available at https://doi.org/10.1016/j.conbuildmat.2024.137260
Department(s)
Civil, Architectural and Environmental Engineering
Keywords and Phrases
Diffusion; Molecular dynamics simulation; Polymers; Rejuvenated asphalt; Waste soybean oil
International Standard Serial Number (ISSN)
0950-0618
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2024 Elsevier, All rights reserved.
Publication Date
16 Aug 2024
Comments
Fundamental Research Funds for the Central Universities, Grant 300102214702