Several studies report the heterogeneous nucleation of polyamide chains due to addition of carbon nanotubes as a means of enhancing the toughness of materials made from polyamides. We performed molecular dynamics simulations on a single-walled carbon nanotube (SWCNT) and a range of polyamide polymer chains with varying lengths of the aliphatic segment (PA-3 to PA-20) to understand the polymer-SWCNT interfacial behavior.  The simulations indicate that polyamides with shorter aliphatic segments wrap around the SWCNT in randomly coiled conformations.  Polymers with aliphatic segments with at least 10 carbons exhibited a preference for an extended chain conformation where the chain 'folds' to maximize interactions among intrachain aliphatic segments. These results are in agreement with previous experiments and offer probable explanations of nucleation phenomena.  These studies also provide insight for controlling and engineering the polyamide-SWCNT nanocomposites through noncovalent engineering of the interface.

Effect of aliphatic segment length on nylon-SWCNT interactions via molecular dynamics simulations

239th National Meeting (2010)

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