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Molecular simulation on compatibility and mechanisms of SBS and PTW polymer modifiers in asphalt binder

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Abstract

Context

Ultrathin overlays are preventive maintenance measures; the tensile and shear stresses generated inside a structural layer under vehicle load are greater than those of conventional thickness asphalt pavement. Therefore, asphalt binders must use high-viscosity and elasticity unique cementing materials to ensure stability. To investigate the modification mechanism of styrene–butadiene–styrene (SBS)/ethylene-butyl acrylate-glycidyl methacrylate copolymer (PTW) high-viscosity modified asphalt binder suitable for ultrathin overlays, the compatibility and molecular behavior of SBS/PTW high-viscosity modified asphalt binder were analyzed by the molecular dynamics (MD) method. These research results provide a reference for preparing ultrathin overlay high-performance composite modified asphalt binder.

Methods

SBS molecular models, PTW molecular models, asphalt binder molecular models, SBS/asphalt binder blend systems, and SBS/PTW/asphalt binder blend systems were sequentially constructed using Materials Studio (MS) software. The compatibility of SBS, PTW, and SBS/PTW with asphalt binder and the diffusion coefficients of SBS, PTW, and SBS/PTW in the asphalt binder were investigated separately using the MD method. The mechanical properties and molecular behavior of SBS, PTW, and SBS/PTW blended with asphalt binder were studied. The research results indicate that the compatibility of PTW with asphalt binder is better than that of SBS with asphalt binder. PTW can effectively decrease the solubility parameter of asphalt binder and improve the compatibility between SBS and asphalt binder. PTW effectively improves the diffusion coefficient and interaction energy of SBS in asphalt binder by up to 29% and 83%. In addition, SBS/PTW had a significant positive effect on the mechanical properties of the asphalt binders, increasing the elastic modulus (E), bulk modulus (K), and shear modulus (G) of the asphalt binder by 4.6%, 9.5%, and 3.5%, respectively, compared to SBS. The results indicate that the SBS/PTW modified asphalt binder composite can significantly improve the high-temperature shear resistance of asphalt binder. Meanwhile, SBS and PTW improve the self-aggregation behavior between asphalt binder component molecules. The distance between the center of mass of asphalt binder and resin system molecules is increased. PTW enhances the extensibility of the branched chains of asphalt binder component molecules and improves the interaction between asphalt binder components and the chains. This further enhances the density and stability of the asphalt binder molecular structure system, improving the physical properties of the asphalt binder.

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Data availability

The data used to support the findings of this study are available from the corresponding author upon request.

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Funding

The authors appreciate the financial support from the Research on Application Technology and Equipment of Sprayed Basalt Fiber Reinforced Concrete(grant no. 2020 J-2–12), Research on Key Technologies of Application of Basalt Fiber and its Products in Highway Engineering(grant no. 2021J5), the National Natural Science Foundation of China (grant no. 51378474), Fund of Leading Talent in Science and Technology Innovation (grant no. 194200510015), Science and Technology Department of Henan Province (grant no. 192102210047), Supported by the Youth Research Funds Plan of Zhengzhou University of Aeronautics (23HQN01007).

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Authors and Affiliations

  1. School of Civil Engineering and Architecture, Zhengzhou University of Aeronautics, Zhengzhou, 450046, Henan, China

    Xiangbing Xie, Kaiwei Wang, Baokun Du & Yahui He

  2. Henan Vocational College of Water Conservancy and Environment, Zhengzhou, 450008, Henan, China

    Meng Bao & Guanghui Li

  3. Henan College of Transportation Engineering Technology Group Co., Ltd. Green High-Performance Material Application Technology Transportation Industry R&D Center, Zhengzhou, 450018, Henan, China

    Jinggan Shao

Authors
  1. Xiangbing Xie
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  2. Kaiwei Wang
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  3. Meng Bao
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  4. Guanghui Li
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  5. Jinggan Shao
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  6. Baokun Du
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  7. Yahui He
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Contributions

XX and KW wrote the main manuscript text. MB and BD prepared Figs. 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, and 21. YH prepared Tables 1, 2, and 3. XX, GL, and JS provided financial support. All authors reviewed the manuscript.

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Correspondence to Kaiwei Wang.

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Xie, X., Wang, K., Bao, M. et al. Molecular simulation on compatibility and mechanisms of SBS and PTW polymer modifiers in asphalt binder. J Mol Model 29, 337 (2023). https://doi.org/10.1007/s00894-023-05746-7

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