Effect of graphene and carbon-nitride nanofillers on the thermal transport properties of polymer nanocomposites: A combined molecular dynamics and finite element study

Low thermal conductivity of polymers, which is one the considerable drawbacks commonly used composite structures, has been focus many researchers aiming to achieve high-performance polymer-based nanocomposites through inclusion highly thermally conductive fillers inside polymer matrices. Thus, in present study, a multiscale scheme using nonequilibrium molecular dynamics and finite element method developed explore impact different nanosized (carbon-nitride graphene) on effective polyethylene-based nanocomposites. We show that amorphous polyethylene at room temperature reactive bond order interatomic potential nearly $0.36\ifmmode\pm\else\textpm\fi{}\phantom{\rule{0.16em}{0ex}}0.05\phantom{\rule{0.16em}{0ex}}\mathrm{W}/\mathrm{m}\phantom{\rule{0.16em}{0ex}}\mathrm{K}$. Also, atomistic results predict that, compared ${\mathrm{C}}_{3}\mathrm{N}$ graphene nanosheets, ${\mathrm{C}}_{2}\mathrm{N}$ nanofilm presents much stronger interfacial conductance with polyethylene. Furthermore, indicate values ${\mathrm{C}}_{2}\mathrm{N}$-polyethylene, ${\mathrm{C}}_{3}\mathrm{N}$-polyethylene, graphene-polyethylene nanocomposite, constant volume fractions 1%, are about 0.47, 0.56, $0.74\phantom{\rule{0.16em}{0ex}}\mathrm{W}/\mathrm{m}\phantom{\rule{0.16em}{0ex}}\mathrm{K}$, respectively. In other words, our models reveal dominant factor defines