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Study on Interaction between Propargyl-Terminated Polybutadiene and Plasticizers Based on Simulation and Experiments.

Tao Zeng1,2, Dinghua Li1, Yanhua Lan3

  • 1School of Materials Science and Engineering , Beijing Institute of Technology , Beijing 100081 , China.

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|July 17, 2019
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Summary

This study found that dioctyl sebacate (DOS) is a superior plasticizer for propargyl-terminated polybutadiene (PTPB) binders compared to bis(2,2-dinitropropyl) formal/acetal (BDNPF/A). DOS enhances PTPB compatibility and reduces viscosity, improving plasticization effects.

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Area of Science:

  • Materials Science
  • Polymer Chemistry
  • Computational Chemistry

Background:

  • Propargyl-terminated polybutadiene (PTPB) is a binder requiring effective plasticizers.
  • Understanding binder-plasticizer interactions is crucial for material performance.

Purpose of the Study:

  • To investigate the compatibility and plasticization effects of bis(2,2-dinitropropyl) formal/acetal (BDNPF/A) and dioctyl sebacate (DOS) on PTPB.
  • To compare the performance of DOS and BDNPF/A as plasticizers for PTPB using simulations and experiments.

Main Methods:

  • Molecular dynamics (MD) simulations to calculate Flory-Huggins parameters, radial distribution functions, and binding energies.
  • Group contribution method for solubility parameters.
  • Mesoscopic dynamics (MesoDyn) for meso-morphology simulation.
  • Experimental validation using rheological tests, differential scanning calorimetry (DSC), and dynamic mechanical analysis (DMA).

Main Results:

  • MD simulations indicated better compatibility between PTPB and DOS than with BDNPF/A.
  • Experimental results showed DOS significantly reduced PTPB dynamic viscosity, while BDNPF/A had minimal effect.
  • DSC and DMA revealed a single glass transition temperature for PTPB/DOS blends, versus two for PTPB/BDNPF/A blends.

Conclusions:

  • Dioctyl sebacate (DOS) exhibits superior compatibility and plasticization effects on propargyl-terminated polybutadiene (PTPB) compared to bis(2,2-dinitropropyl) formal/acetal (BDNPF/A).
  • DOS is recommended as a more suitable plasticizer for PTPB binders based on both simulation and experimental evidence.