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 - Funding Information:
The authors thank Prof. M. Doi for their useful discussions. We would like to thank Prof. M. Omiya, Dr. Y. Hirose, Dr. N. Goda, and Dr. T. Aoyagi for the SMP-parallelized version of OCTA/COGNAC at the Information Initiative Center, Hokkaido University . One of the author (K.H.) acknowledges Dr. T. Teramoto for discussions and collaborations about computational homology and its mathematical tools. The authors are partially supported by the Joint Usage/Research Center for Interdisciplinary Large-scale Information Infrastructures (JHPCN) and the High-Performance Computing Infrastructure (HPCI) in Japan.
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 -