3D Multiscale Modelling and Characterisation of the Coupled Electro-Mechanical Behaviour of Nanocomposites

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BACKGROUND: In view of their outstanding mechanical and physical properties, carbon nanotubes (CNTs) have emerged as excellent tailoring agents for thermoset polymers. The dispersion of small amounts (0.1-0.2 wt%) of CNTs into a polymeric matrix could lead to dramatic changes in its mechanical and electrical properties, leading to added functionalities. A clear understanding of the nature and mechanics of CNT-polymer interface will enable us to fully harness the outstanding properties of CNTs.RESEARCH PROGRAM: We will conduct original and fundamental studies of the coupled electro- mechanical behaviour of multifunctional nanocomposites. Theoretically, we will: (1) Formulate and implement 3D multiscale methodology that links molecular dynamics and specially adapted finite element (FE) via novel atomistic cohesive zone law to account for interface condition, (2) Employ micromechanical and homogenization techniques to determine the effective mechanical properties of nanocomposites accounting for the interface condition for different polymer systems, (3) Conduct 3D Monte Carlo simulations (MC) of percolating conductive networks using a representative cell size and periodic boundary conditions, and (4) Integrate (2) & (3) to develop new 3D multiscale FE-MC simulations to study the coupled electro-mechanical behaviour of percolated networks for varied CNT loading. Experimentally, we will validate the models by measuring intermolecular interface strength, mechanical & electrical properties and strain-conductivity. SIGNIFICANCE: This research will generate new knowledge leading to a greater understanding of the role of the interface in nanocomposites; address a host of anomalies existing in literature; lead to the development of the next generation multifunctional nanocomposites; and provide excellent training opportunities for 41 HQP in nanoengineering, multiscale modelling, and coupled field problems.