Addressing diffusion behavior and impact in an epoxy–amine cure system using molecular dynamics simulations
Abstract To deepen understanding of diffusion-controlled crosslinking, molecular dynamics (MD) simulations are carried out by taking the diffusion image of 3,3′-diamino diphenyl sulfone (3,3′-DDS) and polyethersulfone (PES) with epoxy resin varying temperatures from 393.15 to 473.15 K over crosslink...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-01-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-022-26835-2 |
| _version_ | 1797958619824652288 |
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| author | Sung Hyun Kwon Haisu Kang Byeong-Joo Kim Hyung Ik Lee Jung Min Lee Jungchul Kim Seung Geol Lee |
| author_facet | Sung Hyun Kwon Haisu Kang Byeong-Joo Kim Hyung Ik Lee Jung Min Lee Jungchul Kim Seung Geol Lee |
| author_sort | Sung Hyun Kwon |
| collection | DOAJ |
| description | Abstract To deepen understanding of diffusion-controlled crosslinking, molecular dynamics (MD) simulations are carried out by taking the diffusion image of 3,3′-diamino diphenyl sulfone (3,3′-DDS) and polyethersulfone (PES) with epoxy resin varying temperatures from 393.15 to 473.15 K over crosslinking conversion of 0–85%. The diffusion of PES and 3,3′-DDS into the bulk increased with increasing the temperature as a result of enhanced mobility of the molecules when the difference between the glass-transition temperature (T g ) and the curing temperature. Beyond the onset points of the converged crosslinking conversion ratio of 3,3′-DDS and PES, their diffusion properties are obviously restricted with crosslinking conversion ratio. At low crosslinking conversion ratios (> 10%), the diffusion coefficients of triglycidyl p-aminophenol (TGAP) were 1.1 times higher than those of diglycidyl ether of bisphenol F (DGEBF) because of the lower molecular weight of TGAP. On the other hand, the diffusion coefficients of TGAP decreased when the crosslinking ratio was up to ~ 60% because, compared with DGEBF, it had more functional groups available to react with the curing agent. At higher crosslinking ratios, the diffusion coefficients of both resins converged to zero as a result of their highly crosslinked structures. |
| first_indexed | 2024-04-11T00:22:34Z |
| format | Article |
| id | doaj.art-11a00f7c69d1460eab2c583293e610b3 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-04-11T00:22:34Z |
| publishDate | 2023-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-11a00f7c69d1460eab2c583293e610b32023-01-08T12:11:49ZengNature PortfolioScientific Reports2045-23222023-01-0113111010.1038/s41598-022-26835-2Addressing diffusion behavior and impact in an epoxy–amine cure system using molecular dynamics simulationsSung Hyun Kwon0Haisu Kang1Byeong-Joo Kim2Hyung Ik Lee3Jung Min Lee4Jungchul Kim5Seung Geol Lee6School of Chemical Engineering, Pusan National UniversitySchool of Chemical Engineering, Pusan National UniversityAgency for Defense DevelopmentAgency for Defense DevelopmentAgency for Defense DevelopmentHankuk Carbon Co., Ltd.School of Chemical Engineering, Pusan National UniversityAbstract To deepen understanding of diffusion-controlled crosslinking, molecular dynamics (MD) simulations are carried out by taking the diffusion image of 3,3′-diamino diphenyl sulfone (3,3′-DDS) and polyethersulfone (PES) with epoxy resin varying temperatures from 393.15 to 473.15 K over crosslinking conversion of 0–85%. The diffusion of PES and 3,3′-DDS into the bulk increased with increasing the temperature as a result of enhanced mobility of the molecules when the difference between the glass-transition temperature (T g ) and the curing temperature. Beyond the onset points of the converged crosslinking conversion ratio of 3,3′-DDS and PES, their diffusion properties are obviously restricted with crosslinking conversion ratio. At low crosslinking conversion ratios (> 10%), the diffusion coefficients of triglycidyl p-aminophenol (TGAP) were 1.1 times higher than those of diglycidyl ether of bisphenol F (DGEBF) because of the lower molecular weight of TGAP. On the other hand, the diffusion coefficients of TGAP decreased when the crosslinking ratio was up to ~ 60% because, compared with DGEBF, it had more functional groups available to react with the curing agent. At higher crosslinking ratios, the diffusion coefficients of both resins converged to zero as a result of their highly crosslinked structures.https://doi.org/10.1038/s41598-022-26835-2 |
| spellingShingle | Sung Hyun Kwon Haisu Kang Byeong-Joo Kim Hyung Ik Lee Jung Min Lee Jungchul Kim Seung Geol Lee Addressing diffusion behavior and impact in an epoxy–amine cure system using molecular dynamics simulations Scientific Reports |
| title | Addressing diffusion behavior and impact in an epoxy–amine cure system using molecular dynamics simulations |
| title_full | Addressing diffusion behavior and impact in an epoxy–amine cure system using molecular dynamics simulations |
| title_fullStr | Addressing diffusion behavior and impact in an epoxy–amine cure system using molecular dynamics simulations |
| title_full_unstemmed | Addressing diffusion behavior and impact in an epoxy–amine cure system using molecular dynamics simulations |
| title_short | Addressing diffusion behavior and impact in an epoxy–amine cure system using molecular dynamics simulations |
| title_sort | addressing diffusion behavior and impact in an epoxy amine cure system using molecular dynamics simulations |
| url | https://doi.org/10.1038/s41598-022-26835-2 |
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