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Investigation of Interfacial Interaction Effect of Asphalt Binder and Mineral Crystals Through MD Simulation

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Abstract

There is interfacial interaction between asphalt binder and other components of asphalt mixture, including mineral fillers and aggregates, which has significant influence on the service properties and service life of asphalt mixture. The usually used mineral fillers and aggregates mainly consist of various mineral crystals, such as SiO2, Al2O3 and CaO crystals. In this study, the interface models of asphalt and these three mineral crystals were established via Molecular Dynamic simulation to investigate their interaction effect at the molecular and atomistic scale. Additionally, the effect of temperature change on the interaction strength was analyzed according to the service temperature of asphalt mixture. The findings showed that Al2O3 surface formed stronger adsorption effect with asphalt than CaO surface, while weak repulsion effect was observed between α-quartz surface and asphalt. Due to the increase of model temperature, the polar components of asphalt moved toward the surface of Al2O3 and CaO crystals but non-polar components moved away from their surface, particularly saturate molecules. In the process of model cooling, the adsorption effect of asphalt with Al2O3 and CaO crystals showed a reduction trend. For α-quartz crystal, with the increase of model temperature, asphalt molecules presented repulsion interaction with its surface except for aromatic fraction, which was subsequently reinforced due to the decrease of model temperature.

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Authors and Affiliations

  1. Department of Construction Management, Tsinghua University, No.1 Tsinghua Yuan, Haidian District, Beijing, China

    Dongyue Wang

  2. China State Construction International Investments Shanxi Limited, Yangquan East Toll Station, Yangquan Avenue, Yangyuan, Shanxi, China

    Dongyue Wang

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Wang, D. Investigation of Interfacial Interaction Effect of Asphalt Binder and Mineral Crystals Through MD Simulation. Int. J. Pavement Res. Technol. 16, 1536–1554 (2023). https://doi.org/10.1007/s42947-022-00212-8

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  • DOI: https://doi.org/10.1007/s42947-022-00212-8

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