Molecular Dynamics Simulations of Polyethylene Bilayers

By conducting molecular dynamics (MD) simulations of polyethylene (PE) melts consisting two different films, each comprised chains molar mass, in contact with other, we compare the structural and dynamical properties between these subsystems. Joining layers same chemical constitution but weights is explored as a route towards packaging materials that combine good mechanical barrier recyclability therefore provide more sustainable solutions for contemporary industrial needs. Initially, construct independent PE thin films characterized by periodic boundary conditions directions, finite thickness third direction. An "amorphous builder" used this purpose, which constructs bead (united atom), using TraPPE force field. A slab made joining direction boundaries are introduced The energy minimized then subjected to NPT simulation at 350 K 1 bar, over times longer than longest relaxation both films. Both calculated, including self-diffusion coefficient chain centers mass.