Molecular investigation on physical and tensile properties of polyethylene (PE) under high-pressure hydrogen environments
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Published version
Author(s)
Ding, Guozhen
Tam, Lik-ho
Wu, Chao
Type
Journal Article
Abstract
Polymer liners are key components of high-pressure hydrogen storage tanks, and understanding their behaviour under such environments is crucial for safety. This study employs molecular dynamics (MD) simulation to investigate the physical and tensile properties of amorphous polyethylene (PE) under the effects of hydrogen content, pressure, temperature. It is found that hydrogen molecules decrease glass transition temperature by approximately 3%, while pressure have no noticeable impact. Meanwhile, hydrogen molecules enhance diffusivity, while pressure suppresses diffusivity and exhibits a more pronounced impact, resulting in an overall decrease of 44% in diffusivity under high-pressure hydrogen. Tensile stress also increases the diffusivity by 17%. Hydrogen molecules weaken the non-bonded molecular interactions of PE, which reduces the percentage of trans conformation and orientation parameters. Meanwhile, hydrogen also suppresses the internal energy change of PE induced by tensile deformation. Therefore, hydrogen molecules lead to a decrease in tensile properties. Comparatively, pressure causes PE to produce more trans conformations under tension, which improves orientation, entanglement parameters, and the internal energy change of PE, and finally enhances the tensile properties of PE. The effect of pressure surpasses that of hydrogen, which results in an approximately 40% increase in tensile properties under high-pressure hydrogen. This study provides molecular-level insights into the individual and coupled effects of hydrogen and pressure, forming a foundation for predicting polymer behaviour under high-pressure hydrogen conditions.
Date Issued
2024-10-11
Date Acceptance
2024-08-30
Citation
International Journal of Hydrogen Energy, 2024, 86, pp.1036-1050
ISSN
0360-3199
Publisher
Elsevier BV
Start Page
1036
End Page
1050
Journal / Book Title
International Journal of Hydrogen Energy
Volume
86
Copyright Statement
© 2024 The Authors. Published by Elsevier Ltd on behalf of Hydrogen Energy Publications LLC. This is an open access article under the CC BY license
(http://creativecommons.org/licenses/by/4.0/).
(http://creativecommons.org/licenses/by/4.0/).
License URL
Identifier
https://www.sciencedirect.com/science/article/pii/S0360319924036735?via%3Dihub
Publication Status
Published
Date Publish Online
2024-09-04