{"title":"基于分子动力学方法提高IV型储氢瓶内胆材料断裂韧性","authors":"Bingyu Yang, Jinqi Luo, Yuan Wu, Zhenhan Yang, Jianping Zhao","doi":"10.3390/ma18061363","DOIUrl":null,"url":null,"abstract":"<p><p>To develop liner materials with improved toughness, this study combines molecular dynamics simulations and experimental testing to investigate the effect of different mass ratios (10/0, 7/3, 6/4, 4/6, 3/7, and 0/10) of high-density polyethylene (HDPE)/polyamide 6 (PA6) on their fracture toughness of the composites. The fracture toughness was quantitatively assessed using the J-integral method, while the material's behavior in terms of crack propagation during tensile deformation was examined at the molecular level. The results reveal that as the HDPE mass ratio increases, the fracture toughness of the composites also gradually improves. Furthermore, the fracture toughness of four materials (PA6, 4HDPE/6PA6, 7HDPE/3PA6, and HDPE) was tested using the essential work of the fracture method. The trend observed in the simulation results was in agreement with the experimental results, validating the reliability of the molecular dynamics simulation.</p>","PeriodicalId":18281,"journal":{"name":"Materials","volume":"18 6","pages":""},"PeriodicalIF":3.1000,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11943886/pdf/","citationCount":"0","resultStr":"{\"title\":\"Enhancement of Fracture Toughness of Inner Liner Material for Type IV Hydrogen Storage Cylinders Based on Molecular Dynamics Method.\",\"authors\":\"Bingyu Yang, Jinqi Luo, Yuan Wu, Zhenhan Yang, Jianping Zhao\",\"doi\":\"10.3390/ma18061363\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>To develop liner materials with improved toughness, this study combines molecular dynamics simulations and experimental testing to investigate the effect of different mass ratios (10/0, 7/3, 6/4, 4/6, 3/7, and 0/10) of high-density polyethylene (HDPE)/polyamide 6 (PA6) on their fracture toughness of the composites. The fracture toughness was quantitatively assessed using the J-integral method, while the material's behavior in terms of crack propagation during tensile deformation was examined at the molecular level. The results reveal that as the HDPE mass ratio increases, the fracture toughness of the composites also gradually improves. Furthermore, the fracture toughness of four materials (PA6, 4HDPE/6PA6, 7HDPE/3PA6, and HDPE) was tested using the essential work of the fracture method. The trend observed in the simulation results was in agreement with the experimental results, validating the reliability of the molecular dynamics simulation.</p>\",\"PeriodicalId\":18281,\"journal\":{\"name\":\"Materials\",\"volume\":\"18 6\",\"pages\":\"\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2025-03-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11943886/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.3390/ma18061363\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.3390/ma18061363","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Enhancement of Fracture Toughness of Inner Liner Material for Type IV Hydrogen Storage Cylinders Based on Molecular Dynamics Method.
To develop liner materials with improved toughness, this study combines molecular dynamics simulations and experimental testing to investigate the effect of different mass ratios (10/0, 7/3, 6/4, 4/6, 3/7, and 0/10) of high-density polyethylene (HDPE)/polyamide 6 (PA6) on their fracture toughness of the composites. The fracture toughness was quantitatively assessed using the J-integral method, while the material's behavior in terms of crack propagation during tensile deformation was examined at the molecular level. The results reveal that as the HDPE mass ratio increases, the fracture toughness of the composites also gradually improves. Furthermore, the fracture toughness of four materials (PA6, 4HDPE/6PA6, 7HDPE/3PA6, and HDPE) was tested using the essential work of the fracture method. The trend observed in the simulation results was in agreement with the experimental results, validating the reliability of the molecular dynamics simulation.
期刊介绍：
Materials (ISSN 1996-1944) is an open access journal of related scientific research and technology development. It publishes reviews, regular research papers (articles) and short communications. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. Therefore, there is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced. Materials provides a forum for publishing papers which advance the in-depth understanding of the relationship between the structure, the properties or the functions of all kinds of materials. Chemical syntheses, chemical structures and mechanical, chemical, electronic, magnetic and optical properties and various applications will be considered.
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