Interfacial Performance of Asphalt-Aggregate System under Different Conditions Based on Molecular Dynamics Simulation
Publication: Journal of Materials in Civil Engineering
Volume 35, Issue 6
Abstract
The interface between asphalt and aggregate directly determines the performance of asphalt mixtures but unavoidable weaknesses can be easily found at the interfacial bonding region. In order to evaluate the interfacial adhesion behavior between asphalt and aggregate at the atomic scale, asphalt binders and two mineral aggregates (quartz and calcite) were selected to build molecular models and molecular dynamics (MD) simulations were conducted. The interfacial energy between asphalt and aggregate was calculated and the mineral aggregate has a more significant influence on the energy compared to the binder types. Also, the simulation result indicates that saturate, aromatic, resin, and asphaltene (SARA) components have different interfacial energies with respect to the aggregates. This result can also be derived from the relative concentration of SARA components on the aggregate surface. Additionally, oxidation of the asphalt binder results in increased interfacial energy due to the enhanced intermolecular bonding generated by oxidized functional groups. The intrusion of water greatly reduces the interfacial energy, but the energy increases under the coupling effect of oxidation and moisture, especially for calcite. The grey relational grade theory was conducted to evaluate the factors affecting the adhesive energy, and the results show that the energy of the asphalt-aggregate is more sensitive to the asphaltene index than other factors.
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Data Availability Statement
All data, models, and code generated or used during the study appear in the published article.
Acknowledgments
This work was supported by National Natural Science Foundation of China (No. 51978068), the Program Fund of Non-Metallic Excellence and Innovation Center for Building Materials (2022SFP6-5), Natural Science Foundation of Shaanxi Province (Nos. 2020JM-217 and 2021 JQ-268), and Fundamental Research Funds for the Central Universities, CHD (Nos. 310821 173501 and 300102211305). The authors gratefully acknowledge their financial support.
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Published In
Journal of Materials in Civil Engineering
Volume 35 • Issue 6 • June 2023
Copyright
© 2023 American Society of Civil Engineers.
History
Received: Jun 21, 2022
Accepted: Sep 27, 2022
Published online: Mar 24, 2023
Published in print: Jun 1, 2023
Discussion open until: Aug 24, 2023
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