Coarse-Grained Simulations on Polyethylene Crystal Network Formation and Microstructure Analysis
Mohammed Althaf Hussain,
Takashi Yamamoto,
Syed Farooq Adil
et al.
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 at… Show more
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