基于分子动力学的沥青-集料界面动态黏附及失效特性研究

doi:10.11896/cldb.24010159

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Abstract The interface between asphalt and aggregate directly determines the performance of asphalt mixture. In order to evaluate the interfacial adhesion and failure behavior of asphalt and aggregate at atomic scale, thebase asphalt and SBS modified asphalt were selected to establish molecular models with two kinds of mineral aggregate components, and the molecular dynamics simulation was carried out. The results show that the interfacial adhesion energy between base asphalt and CaO is 3.5 times that between base asphalt and SiO₂, and the interfacial adhesion energy between SBS modified asphalt and CaO is 3.6 times that between SBS modified asphalt and SiO₂. From the molecular scale, the adhesion property between asphalt and alkaline aggregate is obviously better than that of acid aggregate. Compared with SBS modifier, mineral aggregate type has a more significant effect on the adhesion properties of bitumen aggregate. In addition, the SBS modifier influences the adhesion strength at the aggregate interface by altering the relative concentrations of saturates, aromatics, resins, and asphaltenes on the aggregate surface. Among all the four asphalt components, bitumen contributes the most to the adhesion of bitumen to mineral surfaces. The interfacial stress separation curves obtained by MD simulation are similar to the failure behaviors obtained by drawing strength measurements on a macroscopic scale. The results show that the interface failure process is affected by the chemical composition of asphalt. The results of the MD simulation provide a fundamental understanding of material failure at the atomic scale that is not observable in the normal experimental test environment of asphalt materials. In addition, MD simulation results have the potential to be calibrated and used as an input to higher-scale micromechanical models to predict the overall mechanical response of asphalt mixtures. This work provides a basic understanding of the adhesion and failure of asphalt binders on the surface of mineral aggregates from the atomic scale.

Key words： road engineering molecular dynamics simulation asphalt-aggregate interface asphalt adhesion work relative concentration

Published: 25 April 2025 Online: 2025-04-18

CLC number:

U414

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	Articles by authors
	MENG Xiaoli
	LI Xiaoyan
	YAN Yihong
	LI Wenbo

Cite this article:

MENG Xiaoli,LI Xiaoyan,YAN Yihong, et al. Research on Dynamic Adhesion and Failure Characteristics of Asphalt-Aggregate Interface Based on Molecular Dynamics[J]. Materials Reports, 2025, 39(8): 24010159-8.

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https://www.mater-rep.com/EN/10.11896/cldb.24010159 OR https://www.mater-rep.com/EN/Y2025/V39/I8/24010159

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