Advances on molecular simulation technique in asphalt mixture

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Department of Civil, Environmental, and Geospatial Engineering


The basic principle, implementation method and simulation procedure of molecular simulation technique were analyzed. Two main methods of asphalt molecular model construction were researched. Asphaltene structure models in different periods and aggregate models in different occasions were summarized. The problems about asphalt diffusion process, modifier effect on asphalt performance, asphalt-rejuvenator integration, asphalt-aggregate interface simulation factors and adhesion properties were explored. The future research direction of molecular simulation technique in asphalt mixture was discussed. Research result shows that molecular simulation technique can explore the performance change and internal mechanism of road materials from micro-scale, laying the foundation for accurate design and quantitative analysis. Multiple components asphalt model is an important method for asphalt molecular model construction. The construction method characterizes the physical and chemical properties of asphalt. The main construction method for aggregate models is to select and build unit cell according to aggregate chemical composition, to represent the characteristics of aggregate in the macroscopic view. Molecular simulation technique shows the asphalt diffusion process and studies the internal components diffusion rate. Molecular simulation technique analyzes the process of asphalt self-healing behavior and proposes different indicators to characterize the healing rate of each stage. Molecular simulation technique can explain the influences of asphalt internal components and additives on asphalt performance from micro-scale. In terms of asphalt-rejuvenator fusion, molecular simulation technique can characterize diffusion depth, incorporation timing and rejuvenation theory. In terms of asphalt-aggregate interface, molecular simulation technique can characterize the influences of the factors such as chemical compositions, loading mode, model parameters and interface contact. The factors such as water, temperature and aged asphalt will have an important influence on the interface behavior. Moisture model can link microscopic simulation with macroscopic experiment.

Publisher's Statement

© 2020, Editorial Department of Journal of Traffic and Transportation Engineering. All right reserved. Publisher’s version of record: https://doi.org/10.19818/j.cnki.1671-1637.2020.02.001

Publication Title

Jiaotong Yunshu Gongcheng Xuebao/Journal of Traffic and Transportation Engineering