A molecular dynamics analysis of the influence of iron corrosion products on the healing process of bitumen

Xu, Haiqin; Zou, Yingxue; Airey, Gordon; Wang, Haopeng; Zhang, Hanyu; Wu, Shaopeng; Chen, Anqi

Abstract

Corrosion of iron materials in the asphalt concrete pavement occurs commonly when the bitumen film peels off, and the generation of corrosion products would affect the healing performance of bitumen. To identify the affection, this research focuses on the influence of iron corrosion products on the healing process of bitumen by molecular dynamics simulation. Firstly, bitumen model and iron corrosion products model were built. Then the healing systems of sandwich structure were constructed, and the simulated temperature were applied to reach equilibrium in the healing process with NVT ensemble (constant number of atoms, volume, and temperature). Dynamic movements of bitumen were characterized by appearance qualitatively. Healing rate of crack and healing rate of bitumen aggregation were held to evaluate the healing effect. Diffusion behaviors, internal force of motivation and interaction effect were also analyzed. The results indicate the duplicity of iron corrosion products in the healing process including the ease for bitumen climbing and the obstruction of bitumen movement. The comprehensive healing index demonstrated that iron corrosion products would reduce the healing degree, which was mainly caused by the obstruction effect and large internal stress generated by severe aggregation of bitumen in the limited space. From the perspective of crack closure and bitumen aggregation degree in the corrosion area, FeO healing systems were healed best, followed by Fe3O4, Fe2O3 and FeOOH. Furthermore, diffusion period of bitumen molecules on the surface of iron corrosion products during the healing process should be regarded as the important period affecting healing.

Citation

Xu, H., Zou, Y., Airey, G., Wang, H., Zhang, H., Wu, S., & Chen, A. (2024). A molecular dynamics analysis of the influence of iron corrosion products on the healing process of bitumen. Construction and Building Materials, 421, Article 135662. https://doi.org/10.1016/j.conbuildmat.2024.135662

• Journal Article Type: Article
• Acceptance Date: Feb 28, 2024
• Online Publication Date: Mar 7, 2024
• Publication Date: Mar 29, 2024
• Deposit Date: Mar 9, 2024
• Publicly Available Date: Mar 8, 2025
• Journal: Construction and Building Materials
• Print ISSN: 0950-0618
• Electronic ISSN: 1879-0526
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 421
• Article Number: 135662
• DOI: https://doi.org/10.1016/j.conbuildmat.2024.135662
• Keywords: General Materials Science; Building and Construction; Civil and Structural Engineering
• Public URL: https://nottingham-repository.worktribe.com/output/32179336
• Publisher URL: https://www.sciencedirect.com/science/article/pii/S0950061824008031?via%3Dihub