Molecular Dynamics Simulation of Helium Barrier Performance of Modified Polyamide 6 Lining of IV Hydrogen Storage Tank with Montmorillonite
In order to investigate the type IV hydrogen storage bottle with better hydrogen storage capacity, the polymer lining of the hydrogen storage bottle was further developed. In this paper, the molecular dynamics method was used to simulate the helium adsorption and diffusion processes within a modifie...
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MDPI AG
2023-04-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/8/3333 |
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| author | Ping Wu Jiaming Zhang Zhenhan Yang Jianping Zhao |
| author_facet | Ping Wu Jiaming Zhang Zhenhan Yang Jianping Zhao |
| author_sort | Ping Wu |
| collection | DOAJ |
| description | In order to investigate the type IV hydrogen storage bottle with better hydrogen storage capacity, the polymer lining of the hydrogen storage bottle was further developed. In this paper, the molecular dynamics method was used to simulate the helium adsorption and diffusion processes within a modified montmorillonite (OMMT)-filled polyamide 6 (PA6) system. The effects of the barrier properties of the composites were investigated at different filler contents (3%, 4%, 5%, 6% and 7%), different temperatures (288 K and 328 K) and different pressures (0.1 MPa, 41.6 MPa, 52 MPa and 60 MPa) for certain contents. It was found that when the filler content was 5%, the permeability coefficient of the material was lower than 2 × 10<sup>−13</sup> cm<sup>3</sup>∙cm/(cm<sup>2</sup>∙s∙Pa) and the barrier performance was the best. The modified filler with 5% OMMT/PA6 at 328 K still had the strongest barrier performance. When the pressure increased, the permeability coefficient of the modified material first decreased and then increased. In addition to this, the effect of the fractional free volume on the barrier properties of the materials was also investigated. This study provides a basis and reference for the selection and preparation of polymer linings for high-barrier hydrogen storage cylinders. |
| first_indexed | 2024-03-11T04:42:28Z |
| format | Article |
| id | doaj.art-51430f0230e546a4aebdb06c024d0d43 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T04:42:28Z |
| publishDate | 2023-04-01 |
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| spelling | doaj.art-51430f0230e546a4aebdb06c024d0d432023-11-17T20:37:29ZengMDPI AGMolecules1420-30492023-04-01288333310.3390/molecules28083333Molecular Dynamics Simulation of Helium Barrier Performance of Modified Polyamide 6 Lining of IV Hydrogen Storage Tank with MontmorillonitePing Wu0Jiaming Zhang1Zhenhan Yang2Jianping Zhao3School of Mechanical and Power Engineering, Nanjing Tech University, Nanjing 211816, ChinaSchool of Mechanical and Power Engineering, Nanjing Tech University, Nanjing 211816, ChinaSchool of Mechanical and Power Engineering, Nanjing Tech University, Nanjing 211816, ChinaSchool of Mechanical and Power Engineering, Nanjing Tech University, Nanjing 211816, ChinaIn order to investigate the type IV hydrogen storage bottle with better hydrogen storage capacity, the polymer lining of the hydrogen storage bottle was further developed. In this paper, the molecular dynamics method was used to simulate the helium adsorption and diffusion processes within a modified montmorillonite (OMMT)-filled polyamide 6 (PA6) system. The effects of the barrier properties of the composites were investigated at different filler contents (3%, 4%, 5%, 6% and 7%), different temperatures (288 K and 328 K) and different pressures (0.1 MPa, 41.6 MPa, 52 MPa and 60 MPa) for certain contents. It was found that when the filler content was 5%, the permeability coefficient of the material was lower than 2 × 10<sup>−13</sup> cm<sup>3</sup>∙cm/(cm<sup>2</sup>∙s∙Pa) and the barrier performance was the best. The modified filler with 5% OMMT/PA6 at 328 K still had the strongest barrier performance. When the pressure increased, the permeability coefficient of the modified material first decreased and then increased. In addition to this, the effect of the fractional free volume on the barrier properties of the materials was also investigated. This study provides a basis and reference for the selection and preparation of polymer linings for high-barrier hydrogen storage cylinders.https://www.mdpi.com/1420-3049/28/8/3333molecular dynamicspolyamide 6hydrogen permeability |
| spellingShingle | Ping Wu Jiaming Zhang Zhenhan Yang Jianping Zhao Molecular Dynamics Simulation of Helium Barrier Performance of Modified Polyamide 6 Lining of IV Hydrogen Storage Tank with Montmorillonite Molecules molecular dynamics polyamide 6 hydrogen permeability |
| title | Molecular Dynamics Simulation of Helium Barrier Performance of Modified Polyamide 6 Lining of IV Hydrogen Storage Tank with Montmorillonite |
| title_full | Molecular Dynamics Simulation of Helium Barrier Performance of Modified Polyamide 6 Lining of IV Hydrogen Storage Tank with Montmorillonite |
| title_fullStr | Molecular Dynamics Simulation of Helium Barrier Performance of Modified Polyamide 6 Lining of IV Hydrogen Storage Tank with Montmorillonite |
| title_full_unstemmed | Molecular Dynamics Simulation of Helium Barrier Performance of Modified Polyamide 6 Lining of IV Hydrogen Storage Tank with Montmorillonite |
| title_short | Molecular Dynamics Simulation of Helium Barrier Performance of Modified Polyamide 6 Lining of IV Hydrogen Storage Tank with Montmorillonite |
| title_sort | molecular dynamics simulation of helium barrier performance of modified polyamide 6 lining of iv hydrogen storage tank with montmorillonite |
| topic | molecular dynamics polyamide 6 hydrogen permeability |
| url | https://www.mdpi.com/1420-3049/28/8/3333 |
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