| ELECTROMAGNETISM, OPTICS, ACOUSTICS, HEAT TRANSFER, CLASSICAL MECHANICS, AND FLUID DYNAMICS |
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Molecular dynamics simulations of mechanical properties of epoxy-amine: Cross-linker type and degree of conversion effects |
| Yongqin Zhang(张永钦)1, Hua Yang(杨华)2,†, Yaguang Sun(孙亚光)1, Xiangrui Zheng(郑香蕊)1, and Yafang Guo(郭雅芳)1,‡ |
1 Department of Mechanics, School of Civil Engineering, Beijing Jiaotong University, Beijing 100044, China;
2 School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027, China |
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Abstract Molecular dynamics (MD) simulations are conducted to study the thermo-mechanical properties of a family of thermosetting epoxy-amines. The crosslinked epoxy resin EPON862 with a series of cross-linkers is built and simulated under the polymer consistent force field (PCFF). Three types of curing agents (rigidity1,3-phenylenediamine (1,3-P), 4,4-diaminodiphenylmethane (DDM), and phenol-formaldehyde-ethylenediamine (PFE)) with different numbers of active sites are selected in the simulations. We focus on the effects of the cross-linkers on thermo-mechanical properties such as density, glass transition temperature (Tg), elastic constants, and strength. Our simulations show a significant increase in the Tg, Young's modulus and yield stress with the increase in the degree of conversion. The simulation results reveal that the mechanical properties of thermosetting polymers are strongly dependent on the molecular structures of the cross-linker and network topological properties, such as end-to-end distance, crosslinking density and degree of conversion.
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Received: 08 September 2021
Revised: 24 November 2021
Accepted manuscript online: 24 November 2021
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PACS:
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42.70.Jk
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(Polymers and organics)
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47.11.Mn
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(Molecular dynamics methods)
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62.20.-x
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(Mechanical properties of solids)
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05.70.-a
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(Thermodynamics)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11772043). |
Corresponding Authors:
Hua Yang, Yafang Guo
E-mail: qiheng_2000@163.com;yfguo@bjtu.edu.cn
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Cite this article:
Yongqin Zhang(张永钦), Hua Yang(杨华), Yaguang Sun(孙亚光),Xiangrui Zheng(郑香蕊), and Yafang Guo(郭雅芳) Molecular dynamics simulations of mechanical properties of epoxy-amine: Cross-linker type and degree of conversion effects 2022 Chin. Phys. B 31 064209
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