Dissipative Particle Dynamics (DPD) Simulations of Polymer-Filler Blends: Understanding Dispersion and Hierarchical Structure in Polymer Nanocomposites.

ORAL

Abstract

Nanoscale fillers are widely employed as cheap and effective additions for enhanced properties and functionality in polymeric systems. Such nanocomposites may contain fillers of varying miscibility, such as carbon black, silica, metal oxides, pigments, and/or various combinations thereof. In such systems, a complex partitioning of the components often results from the rich thermodynamics and kinetic history. Hence, the state of dispersion of the polymers and fillers is crucial to the behavior of polymer nanocomposites. In this research, we perform Dissipative Particle Dynamics (DPD) simulation of these blends, varying polymer-polymer, filler-filler and polymer-filler interaction energy, to understand the hierarchical structure and dispersion over multiple length and time-scales. The simulation results are validated against small angle x-ray scattering data to bridge a significant gap in our understanding of how complex hierarchical structure (across several decades in length) develops in these multicomponent systems. Additionally, the influence of parameters such as polymer chain stiffness and chain size on the formation of aggregates and agglomerates are explored.

*NSF CMMI-1635865, 1636036.

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Presenters

  • Ashish Gogia

    • University of Dayton Research Institute, University of Dayton, OH

Authors

  • Ashish Gogia

    • University of Dayton Research Institute, University of Dayton, OH

  • Kabir Rishi

    • Dept. Chem. and Mat. Eng, University of Cincinnati, OH
    • Chemical and Materials Engineering, University of Cincinnati
    • University of Cincinnati

  • Alex McGlasson

    • Dept. Chem. and Mat. Eng, University of Cincinnati, OH
    • Chemical and Materials Engineering, University of Cincinnati

  • Michael Chauby

    • Dept. Chem. and Mat. Eng, University of Cincinnati, OH
    • Chemical and Materials Engineering, University of Cincinnati
    • University of Cincinnati

  • Greg Beaucage

    • Dept. Chem. and Mat. Eng, University of Cincinnati, OH
    • Chemical and Materials Engineering, University of Cincinnati
    • University of Cincinnati

  • Vikram K Kuppa

    • University of Dayton Research Institute, University of Dayton, OH
    • Nonstructural Materials Division, University of Dayton Research Institute
    • University of Dayton Research Institute, Nonstructural Materials Division, University of Dayton
    • University of Dayton Research Institute