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<p>The use of methylene diphenyl diisocyanate (MDI)-based additive to prepare isocyanate-based chemically modified bitumen (IMB) has shown significant advantages for improving pavement performance and reducing environmental impacts. However, the chemical compatibility mechanism of IMB has not been fully elucidated, limiting its further application. To give a detailed interpretation of the chemical compatibility of IMB, both experimental and theoretical investigations were carried out in this study. The molecular interactions in IMB were investigated using quantum chemical calculations and molecular dynamics simulations. In combination with the Fourier-transform infrared spectroscopy (FTIR), dynamic shear rheometer (DSR), fluorescence microscopy (FM), scanning electron microscopy (SEM), storage stability, and Brookfield viscosity tests, the modification mechanism of IMB was analyzed at the molecular level. The results show that isocyanate-based additive and base bitumen have good chemical compatibility. The bitumen molecules can provide active sites for the chemical reactions with isocyanate, resulting in distinct covalent reactions. Since the MDI molecule has a rigid aromatic structure, it can help obstruct the self-association of condensed aromatic sheets within the bitumen after the chemical reactions. As a result, the IMB exhibits desired structural stability. Based on the chemical interactions of MDI and bitumen molecules, the chemical modification eventually leads to significant improvements in the stiffness, elasticity, and viscosity of the IMB. The results of this study contribute to a deeper understanding of the fundamental mechanism of isocyanate modification and provide guidance for the future application of IMB.</p>

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Compatibility mechanism between isocyanate-based additive and bitumen based on experiment and molecular simulation

  • 期刊论文

  • 发表日期：

    2025年12月1日

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  • Tianshuai Li,
  • Sen Yan,
  • Donghui Wang,
  • Zepeng Fan,
  • Xiaolei Jiao,
  • Dandan Huang,
  • Dawei Wang

摘要

The use of methylene diphenyl diisocyanate (MDI)-based additive to prepare isocyanate-based chemically modified bitumen (IMB) has shown significant advantages for improving pavement performance and reducing environmental impacts. However, the chemical compatibility mechanism of IMB has not been fully elucidated, limiting its further application. To give a detailed interpretation of the chemical compatibility of IMB, both experimental and theoretical investigations were carried out in this study. The molecular interactions in IMB were investigated using quantum chemical calculations and molecular dynamics simulations. In combination with the Fourier-transform infrared spectroscopy (FTIR), dynamic shear rheometer (DSR), fluorescence microscopy (FM), scanning electron microscopy (SEM), storage stability, and Brookfield viscosity tests, the modification mechanism of IMB was analyzed at the molecular level. The results show that isocyanate-based additive and base bitumen have good chemical compatibility. The bitumen molecules can provide active sites for the chemical reactions with isocyanate, resulting in distinct covalent reactions. Since the MDI molecule has a rigid aromatic structure, it can help obstruct the self-association of condensed aromatic sheets within the bitumen after the chemical reactions. As a result, the IMB exhibits desired structural stability. Based on the chemical interactions of MDI and bitumen molecules, the chemical modification eventually leads to significant improvements in the stiffness, elasticity, and viscosity of the IMB. The results of this study contribute to a deeper understanding of the fundamental mechanism of isocyanate modification and provide guidance for the future application of IMB.