Nanotube–polymer composites: insights from Flory–Huggins theory and mesoscale simulations

Abstract

Carbon nanotube (CNT)-polymer composites, with potential applications in structural materials, optoelectronics, sensors, biocatalysis, and thermal and electromagnetic shielding are an important emerging area of nanotechnology. However, progress has been slow due to difficulties in dispersing CNTs into the polymer matrix. We attack the problem from a Flory-Huggins theory point of view, and present novel simulations of the dispersion process at the mesoscale. The solubility parameter of the CNTs is mapped out as a function of tube diameter, and compared with that of well-known polymers. Parallel alignment of CNTs with the application of shear, and dispersion by attaching organic functional groups are also investigated.

Keywords:

• Nanotubes
• Nanocomposites
• Mesoscale
• Flory-Huggins
• DPD

Acknowledgements

We would like to thank Accelrys Inc. for its support of this research. We would also like to acknowledge useful discussions with Simon McGrother, Gerhard Goldbeck-Wood, and Scott Kahn.

Notes

http://www.accelrys.com/cerius2/synthia.html.

The simulations in figure 2(b) applied a default shear rate of 0.2 DPD units, to quickly generate a typically sheared morphology. For our choice of beads, this shear rate physically corresponds to ∼9 MPa/ns.

See Accelrys page: http://www.accelrys.com/mstudio/ms_modeling/dpd.html.