The Polymer Society of Korea

Abstract

In this study, a multiscale analysis technique based on molecular dynamics simulations is proposed to predict the fracture toughness and thermal conductivity of polymer nanocomposites. The objectives of this study lies in the integration of nano/micromechanics with continuum mechanics, overcoming the limitations of traditional qualitative design methods, and effectively clarifying the relationships between various design parameters and material performance. Meanwhile, it conducted an in-depth analysis of the mechanisms behind the enhancement of toughness and thermal conductivity, uncovering the underlying causes of property improvement. The proposed multiscale analysis technique represents a novel material design strategy, opening new pathways for optimizing polymer nanocomposites with high toughness and high thermal conductivity.