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Multiscale modeling of interphase in crosslinked epoxy nanocomposites

Authors
Kim, ByungjoChoi, JoonmyungYang, SeunghwaYu, SuyoungCho, Maenghyo
Issue Date
Jul-2017
Publisher
Pergamon Press Ltd.
Keywords
Multiscale modeling; Crosslink conversion; Interphase; Nanocomposites; Molecular dynamics simulation
Citation
Composites Part B: Engineering, v.120, pp.128 - 142
Indexed
SCIE
SCOPUS
Journal Title
Composites Part B: Engineering
Volume
120
Start Page
128
End Page
142
URI
https://scholarworks.bwise.kr/erica/handle/2021.sw.erica/9143
DOI
10.1016/j.compositesb.2017.03.059
ISSN
1359-8368
Abstract
A multiscale modeling approach is proposed to characterize the interfacial behavior and the interphase properties of epoxy nanocomposites. The interfacial characteristics between the filler and matrix are investigated using molecular dynamics (MD) and molecular mechanics (MM) simulations. With increasing crosslink conversions, the interfacial adhesion between the filler and matrix is reduced which is attributed to the changes of inherent non-bond interaction characteristics at the interface, resulting in retarded reinforcing effect on the stiffness and thermal stability of epoxy nanocomposites. Moreover, to understand the structural change in the interphase region of nanocomposites with crosslinldng, the radial density profile, the local crosslinks distribution, and the free volume at the filler surface are further examined. The results of structural features consistently demonstrate that the structural conformation of the interphase is substantially influenced by the reduction of interfacial communication with increasing crosslink conversion. In order to take into account the variations of interfacial compliance and the thermomechanical property of the interphase region, the effective interphase concept is implemented. Further, the micromechanics-based multi-inclusion model provides a reasonable prediction for the thermomechanical property of composites using the effective interphase concept. (C) 2017 Elsevier Ltd. All rights reserved.
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Choi, Joonmyung
ERICA 공학대학 (DEPARTMENT OF MECHANICAL ENGINEERING)
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