Molecular investigation on physical and tensile properties of polyethylene (PE) under high-pressure hydrogen environments

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. • Hydrogen lowers the T g of PE, while pressure has no noticeable effect. • Hydrogen increases the diffusivity of PE, while pressure reduces it. • Hydrogen weakens PE tensile properties, while pressure improves them. • High-pressure hydrogen lowers T g , reduces diffusivity, and enhances tensile properties of PE.