Mechanical behavior and modification of poly-ether-ether-ketone using a molecular dynamics method
The molecular dynamics method was employed to predict the tensile mechanical properties of polyether-ether-ketone (PEEK). Non-equilibrium tensile simulation with anisotropic pressure control was employed to obtain the stress-strain curve of PEEK, and to calculate the elastic modulus, yield strength...
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| Format: | Article |
| Language: | zho |
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Journal of Aeronautical Materials
2022-04-01
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| Series: | Journal of Aeronautical Materials |
| Subjects: | |
| Online Access: | http://jam.biam.ac.cn/article/doi/10.11868/j.issn.1005-5053.2021.000143 |
| _version_ | 1818061582734721024 |
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| author | ZHANG Ke YAO Chongyang LI Dongyu NIU Fei WANG Bo LI Tong |
| author_facet | ZHANG Ke YAO Chongyang LI Dongyu NIU Fei WANG Bo LI Tong |
| author_sort | ZHANG Ke |
| collection | DOAJ |
| description | The molecular dynamics method was employed to predict the tensile mechanical properties of polyether-ether-ketone (PEEK). Non-equilibrium tensile simulation with anisotropic pressure control was employed to obtain the stress-strain curve of PEEK, and to calculate the elastic modulus, yield strength and other mechanical properties. The influences of the strain rate and temperature on the mechanical properties, free volume, mean square radius of gyration (Rg), and energy for PEEK were investigated to explain the relationship between PEEK chain characteristics and macro mechanical properties. The results indicate that the elastic modulus and yield strength of PEEK significantly increase with the increase of strain rate, and significantly decrease with the increase of temperature. In the elastic and yield stage, free volume linearly increases, and Rg of PEEK chains remains steady, and the non-bonded energy results in the amount of the total potential energy increase. The interchain non-bonded interactions play a dominant role in the elastic and yield performance. Therefore, the amino modification strategy is investigated to improve the mechanical property of PEEK. It is found that the elastic modulus and yield strength of PEEK modified by amino are increased by 21% and 34% respectively than that of PEEK. |
| first_indexed | 2024-12-10T13:50:37Z |
| format | Article |
| id | doaj.art-26a776b5cf9c448fa74334867d2d271a |
| institution | Directory Open Access Journal |
| issn | 1005-5053 |
| language | zho |
| last_indexed | 2024-12-10T13:50:37Z |
| publishDate | 2022-04-01 |
| publisher | Journal of Aeronautical Materials |
| record_format | Article |
| series | Journal of Aeronautical Materials |
| spelling | doaj.art-26a776b5cf9c448fa74334867d2d271a2022-12-22T01:46:13ZzhoJournal of Aeronautical MaterialsJournal of Aeronautical Materials1005-50532022-04-01422475610.11868/j.issn.1005-5053.2021.000143a2021-0143Mechanical behavior and modification of poly-ether-ether-ketone using a molecular dynamics methodZHANG Ke0YAO Chongyang1LI Dongyu2NIU Fei3WANG Bo4LI Tong5State Key Laboratory of Structural Analysis for Industrial Equipment, Department of Engineering Mechanics, Dalian University of Technology, Dalian 116024, Liaoning, ChinaChina Academy of Launch Vehicle Technology, Beijing 100076, ChinaState Key Laboratory of Structural Analysis for Industrial Equipment, Department of Engineering Mechanics, Dalian University of Technology, Dalian 116024, Liaoning, ChinaChina Academy of Launch Vehicle Technology, Beijing 100076, ChinaState Key Laboratory of Structural Analysis for Industrial Equipment, Department of Engineering Mechanics, Dalian University of Technology, Dalian 116024, Liaoning, ChinaState Key Laboratory of Structural Analysis for Industrial Equipment, Department of Engineering Mechanics, Dalian University of Technology, Dalian 116024, Liaoning, ChinaThe molecular dynamics method was employed to predict the tensile mechanical properties of polyether-ether-ketone (PEEK). Non-equilibrium tensile simulation with anisotropic pressure control was employed to obtain the stress-strain curve of PEEK, and to calculate the elastic modulus, yield strength and other mechanical properties. The influences of the strain rate and temperature on the mechanical properties, free volume, mean square radius of gyration (Rg), and energy for PEEK were investigated to explain the relationship between PEEK chain characteristics and macro mechanical properties. The results indicate that the elastic modulus and yield strength of PEEK significantly increase with the increase of strain rate, and significantly decrease with the increase of temperature. In the elastic and yield stage, free volume linearly increases, and Rg of PEEK chains remains steady, and the non-bonded energy results in the amount of the total potential energy increase. The interchain non-bonded interactions play a dominant role in the elastic and yield performance. Therefore, the amino modification strategy is investigated to improve the mechanical property of PEEK. It is found that the elastic modulus and yield strength of PEEK modified by amino are increased by 21% and 34% respectively than that of PEEK.http://jam.biam.ac.cn/article/doi/10.11868/j.issn.1005-5053.2021.000143poly-ether-ether-ketonemolecular dynamicsmechanical propertynon-bonded interactionamino functionalization |
| spellingShingle | ZHANG Ke YAO Chongyang LI Dongyu NIU Fei WANG Bo LI Tong Mechanical behavior and modification of poly-ether-ether-ketone using a molecular dynamics method Journal of Aeronautical Materials poly-ether-ether-ketone molecular dynamics mechanical property non-bonded interaction amino functionalization |
| title | Mechanical behavior and modification of poly-ether-ether-ketone using a molecular dynamics method |
| title_full | Mechanical behavior and modification of poly-ether-ether-ketone using a molecular dynamics method |
| title_fullStr | Mechanical behavior and modification of poly-ether-ether-ketone using a molecular dynamics method |
| title_full_unstemmed | Mechanical behavior and modification of poly-ether-ether-ketone using a molecular dynamics method |
| title_short | Mechanical behavior and modification of poly-ether-ether-ketone using a molecular dynamics method |
| title_sort | mechanical behavior and modification of poly ether ether ketone using a molecular dynamics method |
| topic | poly-ether-ether-ketone molecular dynamics mechanical property non-bonded interaction amino functionalization |
| url | http://jam.biam.ac.cn/article/doi/10.11868/j.issn.1005-5053.2021.000143 |
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