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Keywords:

  • block copolymers;
  • computer simulation;
  • order-disorder transition;
  • self-assembly;
  • self-consistent field theory

Abstract

Summary: The directed assembly of diblock copolymers on patterned substrates is a way to create nanoscopically structured materials. We study the structure and kinetics of diblock copolymers on patterned substrates by simulating a large ensemble of independent chains in an external field. This external field depends on the density created by the ensemble of molecules and it is frequently updated as to mimic the instantaneous interactions of a molecule with its neighbors. This approximate, particle-based field theoretical method allows (i) to incorporate arbitrary chain architecture (ii) to include fluctuations and (iii) the explicit propagation of the chain conformations in time permits us to study the kinetics of structure formation. The factors that control the accuracy of the method are quantitatively discussed and the reconstruction of the soft morphology at substrate patterns that deviate from the periodic morphology of the diblock in the bulk are illustrated.