Intrinsic conductivity of carbon nanotubes and graphene sheets having a realistic geometry
F Vargas-Lara and AM Hassan and EJ Garboczi and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 143, 204902 (2015).
The addition of carbon nanotubes (CNTs) and graphene sheets (GSs) into polymeric materials can greatly enhance the conductivity and alter the electromagnetic response of the resulting nanocomposite material. The extent of these property modifications strongly depends on the structural parameters describing the CNTs and GSs, such as their shape and size, as well as their degree of particle dispersion within the polymeric matrix. To model these property modifications in the dilute particle regime, we determine the leading transport virial coefficients describing the conductivity of CNT and GS composites using a combination of molecular dynamics, path-integral, and finite-element calculations. This approach allows for the treatment of the general situation in which the ratio between the conductivity of the nanoparticles and the polymer matrix is arbitrary so that insulating, semi-conductive, and conductive particles can be treated within a unified framework. We first generate ensembles of CNTs and GSs in the form of self-avoiding worm-like cylinders and perfectly flat and random sheet polymeric structures by using molecular dynamics simulation to model the geometrical shapes of these complex-shaped carbonaceous nanoparticles. We then use path- integral and finite element methods to calculate the electric and magnetic polarizability tensors (alpha(E), alpha(M)) of the CNT and GS nanoparticles. These properties determine the conductivity virial coefficient sigma in the conductive and insulating particle limits, which are required to estimate sigma in the general case in which the conductivity contrast Delta between the nanoparticle and the polymer matrix is arbitrary. Finally, we propose approximate relationships for alpha(E) and alpha(M) that should be useful in materials design and characterization applications.
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