Computational design and mechanical behavior of cabon nanotube reinforced LDPE/nylon 6 hybrid polymer nanocomposites

We report mechanisms to enhance the strength, modulus, and fracture strain of linear low density polyethylene (LDPE) polymer through hybridizing it with nylon 6 as a minor phase and simultaneously reinforcing it with single-walled carbon nanotubes (SWCNTs). Loading of nylon 6 and SWCNTs into LDPE was 25.0-75% wt% (to understand the effect of minor phase) and 2.0 wt%, respectively. Hybridized polymer nanocomposites were virtually processed using successive simulations including Self-avoiding random walk (SARW) to build polymer network and high temperature molecular dynamics simulation to enable melt mixing. After developing thermodynamically stable hybrid polymer nanocomposite systems, we performed virtual tensile tests using molecular dynamics. The molecular dynamics simulation studies reveal that the interface between polymers and nanotube plays critical role. It is found in study that hybridized LDPE with nylon 6 increase the interfacial strength as well takes more energy to pull out the SWCNT from polymer.