Effects of copper nanoparticles on elastic and thermal properties of conductive polymer nanocomposites

Abstract Metallic nanoparticles are extensively used to enhance the thermal and electrical conductivity of polymer nanocomposites. However, despite many experimental studies on such composite materials, their computational analysis has remained unexplored to a large extent. In this study, we investigate the effects of cylindrical and spherical copper nanoparticles on the mechanical and thermal properties of polyethylene matrix using molecular dynamics and finite element methods. To calculate the density of the interphase zone and consequently, its elastic and thermal properties, LAMMPS package is used considering AIREBO, EAM, and Lennard‐Jones potential functions to model the interactions between nanocomposite components. Afterward, three-dimensional finite element modeling is done to obtain Young's modulus and thermal conductivity of the studied nanocomposites for different geometries, orientations, and volume fractions of nano-fillers. The results reveal that reinforcing polymer with copper nanofillers improves its thermal conductivity and elastic modulus, remarkably. Besides, nanoparticles with cylindrical geometry and [1 1 1] axial crystallographic orientation have a greater effect on the enhancement of properties than other orientations or spherical nanoparticles. Furthermore, the orientation of the nanoparticles inside the matrix in the direction of applied force and heat flux has the greatest impact on improving the properties of polymers compared to the other directions.