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Keywords:

  • molecular dynamics simulations;
  • nanocomposites;
  • percolated clay networks;
  • rheology

Abstract

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To understand the effect of the percolated clay network structure formed by the exfoliated clay layers in nanocomposites, the clay network structure in nylon-6-based nanocomposites is characterized using TEM and FFT analyses. A MMT volume fraction between 0.013 and 0.014 is the percolation threshold for strong network formation. The volume spanning MMT network leads to a very high flow activation energy as compared with that of neat nylon 6, resulting in the pseudo-solid like response under molten state in N6CNs. A canonical NVT-MD simulation was conducted in the system made up by nylon 6 molecules/Si(OH)4 molecules. The formation of the strong interfacial interaction between nylon 6 molecules and Si(OH)4 molecules induced by OH groups is suggested.