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Atomistically informed multiscale modeling of radially grown nanocomposite using a continuum damage mechanics approach

Venkatesan, Karthik Rajan, Subramanian, Nithya, Rai, Ashwin, Chattopadhyay, Aditi
Carbon 2019 v.142 pp. 420-429
carbon, carbon nanotubes, equations, interphase, mechanical properties, models, molecular dynamics, nanocomposites, polymers
An atomistically-informed multiscale modeling framework to investigate damage evolution and failure in radially-grown carbon nanotube (CNT) architecture is detailed in this paper. Molecular dynamics (MD) simulations are performed to investigate the effects of nano-reinforcements on the elastic-plastic characteristics of the constituent interphase in the radially-grown nanocomposite. An interphase damage model is developed using the continuum damage mechanics approach with damage evolution equations derived using atomistic simulations. The developed damage model is integrated with a high-fidelity micromechanical analysis and captures the underlying physical behavior that could be attributed to the enhancement of the out-of-plane properties at higher length scales. The mechanical properties of the nanocomposite obtained from micromechanical simulations are compared to experimental values reported in the literature, to validate the developed modeling framework. Conclusions are presented by comparing the material response of radially-grown CNT architectures with the traditional fiber reinforced polymer (FRP) with dispersed CNT architecture.