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...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2020
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| Online Access: | https://hdl.handle.net/10356/142823 |
| _version_ | 1811691681313980416 |
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| author | Duan, Ke Li, Li Wang, Fei Meng, Weishuang Hu, Yujin Wang, Xuelin |
| author2 | School of Mechanical and Aerospace Engineering |
| author_facet | School of Mechanical and Aerospace Engineering Duan, Ke Li, Li Wang, Fei Meng, Weishuang Hu, Yujin Wang, Xuelin |
| author_sort | Duan, Ke |
| collection | NTU |
| 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 | 2024-10-01T06:23:45Z |
| format | Journal Article |
| id | ntu-10356/142823 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T06:23:45Z |
| publishDate | 2020 |
| record_format | dspace |
| spelling | ntu-10356/1428232023-03-04T17:19:06Z Importance of interface in the coarse-grained model of CNT/epoxy nanocomposites Duan, Ke Li, Li Wang, Fei Meng, Weishuang Hu, Yujin Wang, Xuelin School of Mechanical and Aerospace Engineering Engineering::Mechanical engineering Interface Force Fields CNTs/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 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. Published version 2020-07-03T02:30:59Z 2020-07-03T02:30:59Z 2019 Journal Article Duan, K., Li, L., Wang, F., Meng, W., Hu, Y., & Wang, X. (2019). Importance of interface in the coarse-grained model of CNT/epoxy nanocomposites. Nanomaterials, 9(10), 1479-. doi:10.3390/nano9101479 2079-4991 https://hdl.handle.net/10356/142823 10.3390/nano9101479 31627426 2-s2.0-85074228846 10 9 en Nanomaterials © 2019 The Authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). application/pdf |
| spellingShingle | Engineering::Mechanical engineering Interface Force Fields CNTs/Epoxy Nanocomposites Duan, Ke Li, Li Wang, Fei Meng, Weishuang Hu, Yujin Wang, Xuelin Importance of interface in the coarse-grained model of CNT/epoxy nanocomposites |
| 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 | Engineering::Mechanical engineering Interface Force Fields CNTs/Epoxy Nanocomposites |
| url | https://hdl.handle.net/10356/142823 |
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