He, Liang, Tao, Mengzhe, Alexiadis, Alessio and Wang, Haopeng 
ORCID: 0000-0002-5008-7322
(2025)
Recycling aged bitumen using bio-based rejuvenator tall oil: A molecular perspective on fusion, deagglomeration, and regeneration
MATERIALS & DESIGN, 260.
115289-.
ISSN 0264-1275, 1873-4197
Abstract
The regeneration of asphalt pavements is essential for advancing green, circular, and sustainable transport infrastructure. A major challenge lies in the reverse design of rejuvenators tailored to the aging mechanisms of bitumen, particularly in selecting effective bio-based alternatives and understanding their molecular interactions with asphaltene aggregations. This study compares a bio-based rejuvenator, tall oil (T-type), with a conventional aromatic oil rejuvenator (A-type). Rheological tests evaluated the high- and low-temperature performance of regenerated binders, while atomic force microscopy and Fourier-transform infrared spectroscopy examined microstructural morphology and functional groups. To bridge macroscopic and microscopic observations, molecular dynamics (MD) simulations and quantum chemical analyses were conducted. Results show that T-type molecules exhibit larger dipole moments and more heterogeneous surface electrostatic potential distributions than A-type rejuvenator, leading to stronger molecular polarity. This enhances affinity with asphaltene aggregations, enabling non-bonded interactions that disrupt π–π stacking and effectively increase stacking distances. With excellent diffusion efficiency, compatibility, and deagglomeration capacity, the T-type rejuvenator demonstrates superior regeneration effectiveness and surface repair of aged bitumen compared with A-type. These findings provide mechanistic insight and methodological guidance for reverse design of bio-based rejuvenators and support their selection in sustainable asphalt recycling.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Regeneration mechanism, Molecular simulation, Tall oil, Macro-micro experiments |
| Divisions: | Faculty of Science & Engineering Faculty of Science & Engineering > School of Engineering Faculty of Science & Engineering > School of Engineering > Civil and Environmental Engineering |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 08 Dec 2025 16:40 |
| Last Modified: | 16 Jun 2026 20:03 |
| DOI: | 10.1016/j.matdes.2025.115289 |
| Open Access URL: | https://doi.org/10.1016/j.matdes.2025.115289 |
| Related Websites: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3196018 |
| Disclaimer: | The University of Liverpool is not responsible for content contained on other websites from links within repository metadata. Please contact us if you notice anything that appears incorrect or inappropriate. |
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