Chain-Level Analysis of Reinforced Polyethylene through Stretch-Induced Crystallization.
ACS Macro Lett
; : 247-251, 2024 Feb 08.
Article
em En
| MEDLINE
| ID: mdl-38329290
ABSTRACT
Herein, we propose a large-scale simulation approach to perform the stretch-induced crystallization of entangled polyethylene (PE) melts. Sufficiently long (1000 ns) united-atom molecular dynamics (UAMD) simulations for 16000 chains of 1000 consecutive CH2 united-atom particles under periodic boundary conditions were performed to achieve the crystallinity observed in experiments. Before the isothermal crystallization process, we applied uniaxial stretching as pre-elongation to the embedded strain memory on the entangled PE melts. We confirmed significant differences in the morphologies of crystal domains and scattering patterns for pre-elongation ratios of 400% and 800%. The obtained scattering patterns were consistent with the experimental results. Uniaxial stretching MD simulations revealed that the elastic modulus at 800% pre-elongation was stronger than that at 400% pre-elongation. From this observation, we can derive the structure-property relationship, wherein the magnitude of the pre-elongation governs the crystal domain structures and mechanical properties.
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MEDLINE
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En
Ano de publicação:
2024
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Article