Cross-link degree dependence of electronic, water uptakes and thermal-mechanical properties of epoxy resin polymers: molecular simulations
Epoxy resin (EP) is a widely used polymer matrix. A deep understanding of the structure/property relationship of EP at the molecular level is critical to realizing the materials’ full potential. Here, molecular simulations are used to calculate and compare the electronic, water uptakes and thermal-m...
| मुख्य लेखकों: | , , |
|---|---|
| अन्य लेखक: | |
| स्वरूप: | Journal Article |
| भाषा: | English |
| प्रकाशित: |
2023
|
| विषय: | |
| ऑनलाइन पहुंच: | https://hdl.handle.net/10356/168973 |
| _version_ | 1826127703511662592 |
|---|---|
| author | Li, Shuang Cui Hao, Chun Cheng Sun, Wei Feng |
| author2 | School of Electrical and Electronic Engineering |
| author_facet | School of Electrical and Electronic Engineering Li, Shuang Cui Hao, Chun Cheng Sun, Wei Feng |
| author_sort | Li, Shuang Cui |
| collection | NTU |
| description | Epoxy resin (EP) is a widely used polymer matrix. A deep understanding of the structure/property relationship of EP at the molecular level is critical to realizing the materials’ full potential. Here, molecular simulations are used to calculate and compare the electronic, water uptakes and thermal-mechanical properties of EP dependent on different cross-link degrees, bisphenol A diglygde ether (DGEBA) cross-linked with methyl-tetrahydro phthalic anhydride (MTHPA), revealing these inter-relationships. The results show that they have the same energetic spectrum character of electronic states, which is determined by compositions and bonding configurations of chemical groups in EP polymers, only with the different magnitudes of the density of states which are proportional to the number of cross-link points or curing agents and monomers. Furthermore, the van der Waals forces, not the cross-link chemical bonds, dominate the molecular chain interactions and motions in EP polymers below the glass transition temperature, while cross-link structure determines the configuration of the aggregated molecular chains and thermal properties of EP polymers above the glass transition temperature. Meanwhile, the hydrostatic mechanical modulus of EP material is primarily derived from cross-link structure even below the glass transition temperature. These results lay the foundation for designing and manufacturing customized EP with desirable electric and thermal-mechanical properties. |
| first_indexed | 2024-10-01T07:13:12Z |
| format | Journal Article |
| id | ntu-10356/168973 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T07:13:12Z |
| publishDate | 2023 |
| record_format | dspace |
| spelling | ntu-10356/1689732023-06-26T02:07:58Z Cross-link degree dependence of electronic, water uptakes and thermal-mechanical properties of epoxy resin polymers: molecular simulations Li, Shuang Cui Hao, Chun Cheng Sun, Wei Feng School of Electrical and Electronic Engineering Engineering::Electrical and electronic engineering Temperature Molecular Structure Epoxy resin (EP) is a widely used polymer matrix. A deep understanding of the structure/property relationship of EP at the molecular level is critical to realizing the materials’ full potential. Here, molecular simulations are used to calculate and compare the electronic, water uptakes and thermal-mechanical properties of EP dependent on different cross-link degrees, bisphenol A diglygde ether (DGEBA) cross-linked with methyl-tetrahydro phthalic anhydride (MTHPA), revealing these inter-relationships. The results show that they have the same energetic spectrum character of electronic states, which is determined by compositions and bonding configurations of chemical groups in EP polymers, only with the different magnitudes of the density of states which are proportional to the number of cross-link points or curing agents and monomers. Furthermore, the van der Waals forces, not the cross-link chemical bonds, dominate the molecular chain interactions and motions in EP polymers below the glass transition temperature, while cross-link structure determines the configuration of the aggregated molecular chains and thermal properties of EP polymers above the glass transition temperature. Meanwhile, the hydrostatic mechanical modulus of EP material is primarily derived from cross-link structure even below the glass transition temperature. These results lay the foundation for designing and manufacturing customized EP with desirable electric and thermal-mechanical properties. This work was supported by the Foundation of State Key Laboratory of Advanced Power Transmission Technology, China, Grant Number: GEIRI-SKL-2021–005. 2023-06-26T02:07:15Z 2023-06-26T02:07:15Z 2023 Journal Article Li, S. C., Hao, C. C. & Sun, W. F. (2023). Cross-link degree dependence of electronic, water uptakes and thermal-mechanical properties of epoxy resin polymers: molecular simulations. ECS Journal of Solid State Science and Technology, 12(2), 023006-. https://dx.doi.org/10.1149/2162-8777/acb969 2162-8769 https://hdl.handle.net/10356/168973 10.1149/2162-8777/acb969 2-s2.0-85148438949 2 12 023006 en ECS Journal of Solid State Science and Technology © 2023 The Electrochemical Society (“ECS”). Published on behalf of ECS by IOP Publishing Limited. All rights reserved. |
| spellingShingle | Engineering::Electrical and electronic engineering Temperature Molecular Structure Li, Shuang Cui Hao, Chun Cheng Sun, Wei Feng Cross-link degree dependence of electronic, water uptakes and thermal-mechanical properties of epoxy resin polymers: molecular simulations |
| title | Cross-link degree dependence of electronic, water uptakes and thermal-mechanical properties of epoxy resin polymers: molecular simulations |
| title_full | Cross-link degree dependence of electronic, water uptakes and thermal-mechanical properties of epoxy resin polymers: molecular simulations |
| title_fullStr | Cross-link degree dependence of electronic, water uptakes and thermal-mechanical properties of epoxy resin polymers: molecular simulations |
| title_full_unstemmed | Cross-link degree dependence of electronic, water uptakes and thermal-mechanical properties of epoxy resin polymers: molecular simulations |
| title_short | Cross-link degree dependence of electronic, water uptakes and thermal-mechanical properties of epoxy resin polymers: molecular simulations |
| title_sort | cross link degree dependence of electronic water uptakes and thermal mechanical properties of epoxy resin polymers molecular simulations |
| topic | Engineering::Electrical and electronic engineering Temperature Molecular Structure |
| url | https://hdl.handle.net/10356/168973 |
| work_keys_str_mv | AT lishuangcui crosslinkdegreedependenceofelectronicwateruptakesandthermalmechanicalpropertiesofepoxyresinpolymersmolecularsimulations AT haochuncheng crosslinkdegreedependenceofelectronicwateruptakesandthermalmechanicalpropertiesofepoxyresinpolymersmolecularsimulations AT sunweifeng crosslinkdegreedependenceofelectronicwateruptakesandthermalmechanicalpropertiesofepoxyresinpolymersmolecularsimulations |