Comparison of Thermonnechanical Properties for Weaved Polyethylene and Its Nanocomposite Based on the CNT Junction by Molecular Dynamics Simulation

B Zhang and J Li and S Gao and W Liu and ZC Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 19412-19420 (2019).

DOI: 10.1021/acs.jpcc.9b05794

Improving the thermomechanical performance of polymers can efficiently enlarge their applications in thermal management. Previous studies have shown that the carbon nanotube junction (CNTJ) possesses robust mechanical and electrical properties. Nevertheless, the application of the CNTJ in polymers still remains an open question. In this work, the thermomechanical properties of weaved polyethylene (PE) and the PE-CNTJ are numerically investigated and compared via molecular dynamics simulation. Heat flux decomposition methods are applied to uncover the contributions from different interactions. The results show that the thermal conductivity of the PE-CNT is 3.83-fold that of weaved PE. The underlying mechanisms are revealed from polymer morphology and phonon perspectives. The effect of temperature on the thermal conductivity of the PE-CNTJ is also investigated. Furthermore, a theoretical model is used to predict the impacts of filler and matrix on the thermal conductivity of the PE-CNTJ. With respect to mechanical properties, the stress-strain simulations show that Young's modulus of the PE-CNTJ is 5.3 times that of weaved PE. This work can deliver new perspectives on designing polymer nanocomposites with both superior thermal and mechanical properties.

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