Importance of Interface in the Coarse-Grained Model of CNT /Epoxy Nanocomposites
Interface interactions play a crucial role in determining the thermomechanical properties of carbon nanotubes (CNTs)/polymer nanocomposites. They are, however, poorly treated in the current multi-scale coarse-grained (CG) models. To develop suitable CG models of CNTs/polymer nanocomposites, we demon...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-10-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/9/10/1479 |
| _version_ | 1811203210453450752 |
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| author | Ke Duan Li Li Fei Wang Weishuang Meng Yujin Hu Xuelin Wang |
| author_facet | Ke Duan Li Li Fei Wang Weishuang Meng Yujin Hu Xuelin Wang |
| author_sort | Ke Duan |
| collection | DOAJ |
| description | Interface interactions play a crucial role in determining the thermomechanical properties of carbon nanotubes (CNTs)/polymer nanocomposites. They are, however, poorly treated in the current multi-scale coarse-grained (CG) models. To develop suitable CG models of CNTs/polymer nanocomposites, we demonstrate the importance of two aspects for the first time, that is, preserving the interfacial cohesive energy and reproducing the interface load transfer behavior of all-atomistic (AA) systems. Our simulation results indicate that, for CNTs/polymer nanocomposites, the interface cohesive energy and the interface load transfer of CG models are generally inconsistent with their AA counterparts, revealing significant deviations in their predicted mechanical properties. Fortunately, such inconsistency can be “corrected” by phenomenologically adjusting the cohesive interaction strength parameter of the interface LJ potentials in conjunction with choosing a reasonable degree of coarse-graining of incorporated CNTs. We believe that the problem studied here is general for the development of the CG models of nanocomposites, and the proposed strategy used in present work may be applied to polymer nanocomposites reinforced by other nanofillers. |
| first_indexed | 2024-04-12T02:50:52Z |
| format | Article |
| id | doaj.art-90668684069d4bb1839566905785ef76 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-04-12T02:50:52Z |
| publishDate | 2019-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-90668684069d4bb1839566905785ef762022-12-22T03:50:59ZengMDPI AGNanomaterials2079-49912019-10-01910147910.3390/nano9101479nano9101479Importance of Interface in the Coarse-Grained Model of CNT /Epoxy NanocompositesKe Duan0Li Li1Fei Wang2Weishuang Meng3Yujin Hu4Xuelin Wang5State Key Lab of Digital Manufacturing Equipment and Technology, School of Mechanical Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaSchool of Mechanical and Aerospace Engineering, Nanyang Technological University, Nanyang Avenue, Singapore 639798, SingaporeState Key Lab of Digital Manufacturing Equipment and Technology, School of Mechanical Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaState Key Lab of Digital Manufacturing Equipment and Technology, School of Mechanical Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaState Key Lab of Digital Manufacturing Equipment and Technology, School of Mechanical Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaState Key Lab of Digital Manufacturing Equipment and Technology, School of Mechanical Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaInterface interactions play a crucial role in determining the thermomechanical properties of carbon nanotubes (CNTs)/polymer nanocomposites. They are, however, poorly treated in the current multi-scale coarse-grained (CG) models. To develop suitable CG models of CNTs/polymer nanocomposites, we demonstrate the importance of two aspects for the first time, that is, preserving the interfacial cohesive energy and reproducing the interface load transfer behavior of all-atomistic (AA) systems. Our simulation results indicate that, for CNTs/polymer nanocomposites, the interface cohesive energy and the interface load transfer of CG models are generally inconsistent with their AA counterparts, revealing significant deviations in their predicted mechanical properties. Fortunately, such inconsistency can be “corrected” by phenomenologically adjusting the cohesive interaction strength parameter of the interface LJ potentials in conjunction with choosing a reasonable degree of coarse-graining of incorporated CNTs. We believe that the problem studied here is general for the development of the CG models of nanocomposites, and the proposed strategy used in present work may be applied to polymer nanocomposites reinforced by other nanofillers.https://www.mdpi.com/2079-4991/9/10/1479interface force fieldscnts/epoxy nanocompositescoarse-grained modelmolecular dynamics |
| spellingShingle | Ke Duan Li Li Fei Wang Weishuang Meng Yujin Hu Xuelin Wang Importance of Interface in the Coarse-Grained Model of CNT /Epoxy Nanocomposites Nanomaterials interface force fields cnts/epoxy nanocomposites coarse-grained model molecular dynamics |
| title | Importance of Interface in the Coarse-Grained Model of CNT /Epoxy Nanocomposites |
| title_full | Importance of Interface in the Coarse-Grained Model of CNT /Epoxy Nanocomposites |
| title_fullStr | Importance of Interface in the Coarse-Grained Model of CNT /Epoxy Nanocomposites |
| title_full_unstemmed | Importance of Interface in the Coarse-Grained Model of CNT /Epoxy Nanocomposites |
| title_short | Importance of Interface in the Coarse-Grained Model of CNT /Epoxy Nanocomposites |
| title_sort | importance of interface in the coarse grained model of cnt epoxy nanocomposites |
| topic | interface force fields cnts/epoxy nanocomposites coarse-grained model molecular dynamics |
| url | https://www.mdpi.com/2079-4991/9/10/1479 |
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