The interfacial interactions between single-walled carbon nanotubes (SWCNTs) and polythiophene polymer chains were investigated using molecular dynamics (MD) simulations. These simulations produce details about the preferred conformations of the polymers on the SWCNTs as well as the strength of the attractions. The simulations indicate that the polymer alignment relative to the SWCNT axis is significantly dependent on the length of the polymer chain, the chemistry of the polymer, the flexibility of the backbone, and the length of the aliphatic side groups. Radial distribution functions and interaction energy plots are used to characterize these interactions, whereas snapshots from the MD simulations provide a qualitative perspective on the interfacial interactions, as given in Figure 1  for PQT-12. The information from these studies can be used in the engineering of low-cost, high-efficiency polymeric solar cells, as well as in advancing knowledge of the properties of SWCNT polymer nanocomposites.

Molecular dynamics simulations of the interactions between a series of polythiophenes with single-walled carbon nanotubes

247th National Meeting (2014)

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