Preparation and Characterization of High-Density Polyethylene with Alternating Lamellar Stems Using Molecular Dynamics Simulations.

ABSTRACT: Mechanical recycling is the most efficient way to reduce plastic pollution due to its ability to maintain the intrinsic properties of plastics as well as provide economic benefits involved in other types of recycling. On the other hand, molecular dynamics (MD) simulations provide key insights into structural deformation, lamellar crystalline axis (c-axis) orientations, and reorganization, which are essential for understanding plastic behavior during structural deformations. To simulate the influence of structural deformations in high-density polyethylene (HDPE) during mechanical recycling while paying attention to obtaining an alternate lamellar orientation, the authors examine a specific way of preparing stacked lamella-oriented HDPE united atom (UA) models, starting from a single 1000 UA

SUBMITTER: Hussain MA 

PROVIDER: S-EPMC10819154 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature