The Role of Intermolecular Entanglements in the Formation of Nanosized Pores during Deformation of Polyethylene: Atomistic Modeling

The relationship between the local topology of molecular entanglements at the nanosized scale and the mechanical properties at the macroscopic level is one of the open questions in polymer science. In this work, the process of pore formation in amorphous polyethylene during uniaxial stretching is modeled within the framework of the molecular dynamics method. It is considered how a change in the concentration of intermolecular entanglements affects the dynamics of the formation of nanosized pores. The results of the statistical analysis of pore sizes indicate that intermolecular entanglements slow down the processes of their growth and aggregation in the bulk of the polymer.

Automated summary

The relationship between the local topology of molecular entanglements and the mechanical properties in polymer science is still an open question. This study used molecular dynamics to model pore formation in amorphous polyethylene during uniaxial stretching, and investigated how changes in intermolecular entanglement concentration affect the dynamics of nanosized pore formation. Statistical analysis of pore sizes showed that intermolecular entanglements slow down the growth and aggregation processes of pores within the polymer.