Impact of Hexyl Branch Content on the Mechanical Properties and Deformation Mechanisms of Amorphous Ethylene/1-Octene Copolymers: A Molecular Dynamics Study

Ethylene/1-octene copolymers exhibit enhanced flexibility and impact resistance compared to polyethylene, which makes them well suited for applications in advanced plastics and elastomers. United-atom molecular dynamics (MD) simulations were conducted to explore the mechanical behavior and deformation mechanisms of ethylene/1-octene copolymers under uniaxial tensile loading. This study systematically examined the influence of temperature, polymer chain length, chain quantity, and strain rate, with a specific focus on how hexyl branch content impacts the mechanical properties of amorphous ethylene/1-octene copolymers. The simulation results indicate that as the branch content increases, the yield strength and elastic modulus decrease, suggesting a trade-off between flexibility and mechanical strength. Energy decomposition analysis reveals that copolymers with more branched chains undergo greater changes in van der Waals energy. Additionally, as the branch content increases, the reduction in dihedral angle energy in the strain hardening region becomes more gradual, and the rate and the extent of the transition of dihedral angles from <i>gauche</i> to <i>trans</i> conformation decrease under deformation. Ethylene/1-octene copolymers exhibit higher chain entanglement parameters compared to linear polyethylene, with these parameters increasing as the branch content rises. Moreover, increasing the branch content results in a less pronounced increase in chain orientation along the loading direction.