TY - JOUR U1 - Wissenschaftlicher Artikel A1 - Grommes, Dirk A1 - Bruch, Olaf A1 - Reith, Dirk T1 - Mimicking Polymer Processing Conditions on the Meso-Scale: Relaxation and Crystallization in Polyethylene Systems after Uni- and Biaxial Stretching JF - Molecules N2 - Highly varying process conditions drive polymers into nonequilibrium molecular conformations. This has direct implications for the resulting structural and mechanical properties. This study rigorously investigated processing-property relations from a microscopic perspective. The corresponding models use a mesoscale molecular dynamics (MD) approach. Different loading conditions, including uniaxial and biaxial stretching, along with various cooling conditions, were employed to mimic process conditions on the micro-scale. The resulting intricate interplay between equi-biaxial stretching, orientation, and crystallization behavior in long polyethylene chains was reviewed. The study reveals notable effects depending on different cooling and biaxial stretching procedures. The findings emphasize the significance of considering distributions and directions of chain ordering. Local inspections of trajectories unveil that crystal growth predominantly occurs in regions devoid of entanglements. KW - mesoscale coarse-graining KW - relaxation KW - crystallization KW - biaxial stretching KW - local chain orientation KW - polyethylene Y1 - 2024 UN - https://nbn-resolving.org/urn:nbn:de:hbz:1044-opus-85233 SN - 1420-3049 SS - 1420-3049 U6 - https://doi.org/10.3390/molecules29143391 DO - https://doi.org/10.3390/molecules29143391 PM - 39064969 VL - 29 IS - 14 SP - 14 S1 - 14 PB - MDPI CY - Basel ER -