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Molecular Dynamics Simulation of a Styrene Butadiene Rubber (SBR) Asphalt and Construction of Double-Layer Mixture System

Danni Li
Department of Civil and Environmental Engineering, University of Tennessee

This page shows the adsorption behavior of asphalt to aggregate in an SBR asphalt-aggregate double-layer model during a 200 ps NVT simulation at 298 K.

This research has established a comprehensive molecular model for SBR modified asphalt and achieve a stable configuration of the SBR asphalt model. The density results in the simulation processes have evaluated the accuracy of the microstructural of the SBR asphalt model. A double-layer structure model, which integrates SBR asphalt with aggregate, was developed for a further exploration in the field. This model established a foundation for probing the complex interface interactions between the asphalt matrix and aggregate components. These interactions are paramount in determining the mechanical integrity and longevity of asphalt pavements.

Interactive Structures


Color Legend:

  • Red = Oxygen
  • Blue = Nitrogen
  • Yellow = Sulfur
  • Gray = Carbon
  • White = Hydrogen
  • Beige= Silicon

References

1. S. Amirkhanian, "Utilization of Crumb Rubber in Asphaltic Concrete Mixtures - South Carolina's Experience," Recycling and Reuse of Used Tyres', Proceedings of the International Symposium Organised by the Concrete Technology Unit, 01/01 2001.

2. T. Xie et al., "Evaluation of styrene butadiene rubber asphalt modification mechanism and adhesion effect based on molecular simulation," Fuel, vol. 364, p. 131023, 2024/05/15/ 2024, doi: https://doi.org/10.1016/j.fuel.2024.131023.

3. R. Guo, J. Tang, J. Gu, G. Guo, and X. Feng, "Analysis on the road performance of graphene composite rubber asphalt and its mixture," Case Studies in Construction Materials, vol. 17, p. e01664, 11/01 2022, doi: 10.1016/j.cscm.2022.e01664.

4. H. B. Takallou, "Evaluation of mix ingredients on the performance of rubber-modified asphalt mixtures," Oregon State University., 1987.

5. D. D. Li and M. L. Greenfield, "Chemical compositions of improved model asphalt systems for molecular simulations," Fuel, vol. 115, pp. 347-356, 2014/01/01/ 2014, doi: https://doi.org/10.1016/j.fuel.2013.07.012.

6. M. García-Morales, P. Partal, F. J. Navarro, and C. Gallegos, "Effect of waste polymer addition on the rheology of modified bitumen," Fuel, vol. 85, no. 7, pp. 936-943, 2006/05/01/ 2006, doi: https://doi.org/10.1016/j.fuel.2005.09.015.

posted: May 2024.
updated: May 2024.