Molecular dynamics simulation study of a fracture of filler-filled polymer nanocomposites

Katsumi Hagita; Hiroshi Morita; Hiroshi Takano

doi:10.1016/j.polymer.2016.07.030

Molecular dynamics simulation study of a fracture of filler-filled polymer nanocomposites

Katsumi Hagita, Hiroshi Morita, Hiroshi Takano

Department of Physics

Research output: Contribution to journal › Article

22 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	368-375
Number of pages	8
Journal	Polymer (United Kingdom)
Volume	99
DOIs	https://doi.org/10.1016/j.polymer.2016.07.030
Publication status	Published - 2016 Sep 2

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Keywords

Coarse grained molecular dynamics simulation
Filled rubber
Fracture
Nano-voids
Polymer nanocomposite

ASJC Scopus subject areas

Organic Chemistry
Polymers and Plastics

Cite this

Hagita, K., Morita, H., & Takano, H. (2016). Molecular dynamics simulation study of a fracture of filler-filled polymer nanocomposites. Polymer (United Kingdom), 99, 368-375. https://doi.org/10.1016/j.polymer.2016.07.030

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10.1016/j.polymer.2016.07.030