TY - JOUR
T1 - Molecular dynamics simulation study of a fracture of filler-filled polymer nanocomposites
AU - Hagita, Katsumi
AU - Morita, Hiroshi
AU - Takano, Hiroshi
N1 - Publisher Copyright:
© 2016 The Authors
Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 2016/9/2
Y1 - 2016/9/2
N2 - We investigated a fracture of polymer nanocomposites filled with spherical nanoparticles (NPs). The dependences of the fracture on the interactions between the NPs and polymers were examined by coarse-grained molecular dynamics simulations in a deformed box with a Poisson ratio of 0.4. In order to observe the creation of nanovoids, the interaction among the polymers was set to be attractive. When the NP-polymer interaction is attractive, nanovoids appear in the bulk of polymers. On the other hand, for repulsive NP-polymer interaction, nanovoids are created at the surface between the polymers and NPs. At the same time, segregation of NPs is observed. We found that these behaviors depend on crosslink densities.
AB - We investigated a fracture of polymer nanocomposites filled with spherical nanoparticles (NPs). The dependences of the fracture on the interactions between the NPs and polymers were examined by coarse-grained molecular dynamics simulations in a deformed box with a Poisson ratio of 0.4. In order to observe the creation of nanovoids, the interaction among the polymers was set to be attractive. When the NP-polymer interaction is attractive, nanovoids appear in the bulk of polymers. On the other hand, for repulsive NP-polymer interaction, nanovoids are created at the surface between the polymers and NPs. At the same time, segregation of NPs is observed. We found that these behaviors depend on crosslink densities.
KW - Coarse grained molecular dynamics simulation
KW - Filled rubber
KW - Fracture
KW - Nano-voids
KW - Polymer nanocomposite
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U2 - 10.1016/j.polymer.2016.07.030
DO - 10.1016/j.polymer.2016.07.030
M3 - Article
AN - SCOPUS:84978906191
VL - 99
SP - 368
EP - 375
JO - Polymer (United Kingdom)
JF - Polymer (United Kingdom)
SN - 0032-3861
ER -