Three-Dimensional Monte Carlo Simulation of the Electrical Conductivity of Carbon Nanotube/Polymer Composites

Monte Carlo simulations are performed to investigate the effects of the attractive intermolecular interaction, flexibility and size dispersity of carbon nanotubes (CNTs) on the electrical conductivity of CNT/polymer composites. We show that a flexibility plays an important role in the CNT agglomerat...

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Bibliographic Details
Published inApplied physics express Vol. 5; no. 4; pp. 045101 - 045101-3
Main Authors Lee, Dong Choon, Kwon, Gyemin, Kim, Heesuk, Lee, Hyun-Jung, Sung, Bong June
Format Journal Article
LanguageEnglish
Published The Japan Society of Applied Physics 01.04.2012
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Summary:Monte Carlo simulations are performed to investigate the effects of the attractive intermolecular interaction, flexibility and size dispersity of carbon nanotubes (CNTs) on the electrical conductivity of CNT/polymer composites. We show that a flexibility plays an important role in the CNT agglomeration; rigid CNTs agglomerate readily for sufficiently strong attractive intermolecular interaction, while flexible CNTs do not. This is because more flexible CNTs are less likely to connect to neighbor CNTs. For weak attractive intermolecular interactions, however, the electrical percolation threshold concentration increases with increases in the flexibility and size dispersity, thus decreasing the electrical conductivity.
Bibliography:Representative simulation snapshots for $N=16$. (a) Red CNTs form a percolating network while CNTs of other colors are isolated from the percolating network ($\alpha=5$ and $\phi=0.026$). (b) Stiff CNTs ($\alpha=\infty$) form aggregates for $\epsilon=0.225$ and $\phi=0.021$. Simulation results for $\phi_{\text{c}}$ for (a) flexible CNTs ($N=64$ and $x_{\text{l}}=1$) and (b) a binary mixture of rigid CNTs ($N=16$ and 64). In the insets are the electrical conductivity $\sigma$ for $\epsilon=0.0625$ as a function of $\phi$. Simulation results for the site--site intermolecular correlation functions $g(r)$ of binary mixtures of CNTs ($N=64$ and 16) for $\epsilon=0.0625$ and $\phi=0.01$ for various values of $x_{\text{l}}$ and $\alpha$.
ISSN:1882-0778
1882-0786
DOI:10.1143/APEX.5.045101