Simulations of theoretically informed coarse grain models of polymeric systems

Simulations of theoretically informed coarse grain models, where the interaction energy is given by a functional of the local density, are discussed in the context of polymeric melts. Two different implementations are presented by addressing two examples. The first relies on a grid-based representat...

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Published inFaraday discussions Vol. 144; pp. 111 - 125
Main Authors Detcheverry, François A, Pike, Darin Q, Nealey, Paul F, Müller, Marcus, de Pablo, Juan J
Format Journal Article
LanguageEnglish
Published England 01.01.2010
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Summary:Simulations of theoretically informed coarse grain models, where the interaction energy is given by a functional of the local density, are discussed in the context of polymeric melts. Two different implementations are presented by addressing two examples. The first relies on a grid-based representation of non-bonded interactions and focuses on the concept of density multiplication in block copolymer lithography. Monte Carlo simulations are used in a high-throughput manner to explore the parameter space, and to identify morphologies amenable to lithographic fabrication. In the second example, which focuses on the order-disorder transition of block copolymers, the constraints imposed by a grid are removed, thereby enabling simulations in arbitrary ensembles and direct calculation of local stresses and free energies.
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ISSN:1359-6640
1364-5498
DOI:10.1039/b902283j