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Issue 24, 2009
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Theoretically informed coarse grain simulations of block copolymer melts: method and applications

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Abstract

A newly developed formalism is described, in which models that have been traditionally addressed using field-theoretic methods are solved by resorting to Monte Carlo simulations in arbitrary ensembles. In the context of block copolymer melts, the formalism starts from a standard, field-based Hamiltonian, but describes the polymeric chains explicitly, as collections of beads connected by springs, and incorporates the effects of fluctuations. The general applicability of the method is illustrated by discussing several examples from the recent literature, including the effect of fluctuations on the order–disorder transition of diblock copolymers, the morphology of linear triblock copolymers, the directed assembly of copolymer on nanopatterned substrates, and the hierarchical assembly of nanoparticle-copolymer mixtures.

Graphical abstract: Theoretically informed coarse grain simulations of block copolymer melts: method and applications

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Publication details

The article was received on 15 Jun 2009, accepted on 05 Oct 2009 and first published on 12 Nov 2009


Article type: Highlight
DOI: 10.1039/B911646J
Citation: Soft Matter, 2009,5, 4858-4865
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    Theoretically informed coarse grain simulations of block copolymer melts: method and applications

    F. A. Detcheverry, D. Q. Pike, U. Nagpal, P. F. Nealey and J. J. de Pablo, Soft Matter, 2009, 5, 4858
    DOI: 10.1039/B911646J

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