Coarse-Grained Simulations on Polyethylene Crystal Network Formation and Microstructure Analysis.

ABSTRACT: Understanding and characterizing semi-crystalline models with crystalline and amorphous segments is crucial for industrial applications. A coarse-grained molecular dynamics (CGMD) simulations study probed the crystal network formation in high-density polyethylene (HDPE) from melt, and shed light on tensile properties for microstructure analysis. Modified Paul-Yoon-Smith (PYS/R) forcefield parameters are used to compute the interatomic forces among the PE chains. The isothermal crystallization at 300 K and 1 atm predicts the multi-nucleus crystal growth; moreover, the lamellar crystal stems and amorphous region are alternatively oriented. A one-dimensional density distribution along the alternative lamellar stems further confirms the ordering of the lamellar-stack orientation. Using this pl

SUBMITTER: Hussain MA 

PROVIDER: S-EPMC11013834 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature