Hu, Mingjun, Gu, Tonglin, Zhu, Xingyi, Wang, Haopeng 
ORCID: 0000-0002-5008-7322, Zhang, Hengji and Sun, Guoqiang
(2026)
Multiscale mechanisms of reactive oxygen species-induced oxidation of SBS-modified asphalt: From physical oxidation diffusion to chemical oxidation reaction
CASE STUDIES IN CONSTRUCTION MATERIALS, 24.
ISSN 2214-5095
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1-s2.0-S2214509526003669-main.pdf - Open Access published version Download (11MB) | Preview |
Abstract
Reactive oxygen species (ROS, ·OH, ·OOH, and O₂) are ubiquitous in urban environments and may significantly accelerate asphalt pavement aging, yet their interactions with asphalt components remain poorly understood. This study combined quantum chemical calculations and molecular dynamics simulations to investigate the chemical reactivity and diffusion behavior of ROS in SBS-modified asphalt (SBSMA). The results show that phenolic groups and sulfur atoms in asphaltenes and resins, branched sulfur atoms and aromatic hydrogen atoms in aromatics, and CC double bonds in SBS are the main ROS attack sites. Among them, hydrogen abstraction from phenolic sites in asphaltenes by ·OH exhibits the highest reaction rate, indicating a dominant pathway in early-stage oxidation. Sulfur-containing sites in aromatic molecules are more reactive toward ·OOH and O₂, suggesting their important role in sulfoxide formation during later oxidation stages. At ambient temperature, ROS preferentially accumulate in highly polar asphaltene regions, whereas elevated temperature promotes a more uniform distribution and stronger site selectivity. ·OH shows the combined characteristics of strong binding and high diffusivity, followed by O₂, while ·OOH exhibits limited diffusion at ambient temperature. These findings provide theoretical support for anti-aging design of asphalt pavements in ROS-rich environments.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Reactive oxygen species, Oxidation diffusion, Oxidation reaction, Quantum chemical simulation, Molecular dynamics simulation |
| 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: | 03 Jun 2026 09:56 |
| Last Modified: | 23 Jul 2026 22:13 |
| DOI: | 10.1016/j.cscm.2026.e06115 |
| Related Websites: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3198748 |
| 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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