A Molecular Dynamics Simulation Study on Hygroelastic behavior of Thermosetting Epoxy
- Authors
- Kwon, Sunyong; Lee, Man Young; Yang, Seunghwa
- Issue Date
- Dec-2017
- Publisher
- KOREAN SOC COMPOSITE MATERIALS
- Keywords
- Hygroelastic; Aging; Crosslinking; Epoxy; Molecular dynamics simulation
- Citation
- COMPOSITES RESEARCH, v.30, no.6, pp 371 - 378
- Pages
- 8
- Journal Title
- COMPOSITES RESEARCH
- Volume
- 30
- Number
- 6
- Start Page
- 371
- End Page
- 378
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/3619
- DOI
- 10.7234/composres.2017.30.6.371
- ISSN
- 2288-2103
2288-2111
- Abstract
- In this study, hygroelastic behavior of thermosetting epoxy is predicted by molecular dynamics simulations. Since consistent exposures to humid environments lead to macroscopic degradation of polymer composite, computational simulation study of the hygroscopically aged epoxy cell is essential for long-time durability. Therefore, we modeled amorphous epoxy molecular unit cell structures at a crosslinking ratio of 30, 90% and with the moisture weight fraction of 0, 4 wt% respectively. Diglycidyl ether of bisphenol F (EPON862) and triethylenetetramine ( TETA) are chosen as resin and curing agent respectively. Incorporating equilibrium and non-equilibrium ensemble simulation with a classical interatomic potential, various hygroelastic properties including diffusion coefficient of water, coefficient of moisture expansion (CME), stress-strain curve and elastic modulus are predicted. To establish the structural property relationship of pure epoxy, free volume and internal non-bond potential energy of epoxy are examined.
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Collections - College of Engineering > School of Energy System Engineering > 1. Journal Articles
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