APPLICATION OF CONCURRENT ATOMISTIC-CONTINUUM COUPLING TO STUDY FRACTURE IN POLYMER NANOCOMPOSITES

Nanoparticles have been used to improve the fracture toughness of polymer composites. Understanding the nanoscale mechanisms that promote enhanced toughness is critical to tailoring such material properties, and Molecular Dynamics (MD) simulations have been extensively used for this purpose. However, our ability to model real-life macroscale cracks purely using MD simulations is limited by the large length and time scales involved. Therefore, concurrently coupling continuum models such as Finite Element Method (FEM) with MD can potentially circumvent the length-scale issue and help provide insight into these basic failure mechanisms. The objective of this paper is to use a state-of-the-art concurrent atomistic-continuum coupling technique to study the nanoscale crack-tip behavior of a macroscale crack in a thermosetting resin and demonstrate its potential to study macroscale fracture in nanocomposites materials.
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