Assembly of Diblock Copolymers on Patterned Substrates: A ``Single-Chain-in-Mean-Field-Simulation'' Study

Marcus Müller and Kostas Ch. Daoulas
Institut für Theoretische Physik, Universität Göttingen, Germany

The directed assembly of diblock copolymers on patterned substrates is a way to create nanoscopically structured materials [1-3]. We study the structure and kinetics of diblock copolymers on patterned substrates by simulating a large ensemble of independent chains in an external field [4,5]. 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 self-consistent field method allows to (i) incorporate arbitrary chain architecture (ii) includes 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 [6].

  1. M.P. Stoykovich, M. Müller, S.O. Kim, H.H. Solak, E.W. Edwards, J.J. dePablo, and P.F. Nealey, Science 308, 1442 (2005)
  2. K.Ch. Daoulas, M. Müller, M.P. Stoykovich, S.-M. Park, Y.J. Papakonstantopoulos, J.J. de Pablo, and P.F. Nealey, Phys. Rev. Lett. 96, 036104 (2006); J. Polym. Sci. B 44, 2589 (2006)
  3. E.W. Edwards, M.P. Stoykovich, M. Müller, H.H. Solak, J.J. de Pablo and P.F. Nealey, J. Polym. Sci. B 43, 3444 (2005)
  4. M. Müller and G.D. Smith, J. Polym. Sci. B 43, 934 (2005)
  5. K. Ch. Daoulas, M. Müller, J.J. de Pablo, P.F. Nealey, and G.D. Smith, Soft Matter 2, 573 (2006)
  6. K. Ch. Daoulas, M. Müller, preprint (2006)

Last modified Tuesday August 22, 2006