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Introducing variable cell shape methods in field theory simulations of polymers
Authors:Barrat Jean-Louis  Fredrickson Glenn H  Sides Scott W
Affiliation:Laboratoire de Physique de la Matière Condensée et Nanostructures, Université Claude Bernard Lyon I and CNRS, 6 rue Ampère, 69622, Villeurbanne Cedex, France.
Abstract:We propose a new method for carrying out field-theoretic simulations of polymer systems under conditions of prescribed external stress, allowing for shape changes in the simulation box. A compact expression for the deviatoric stress tensor is derived in terms of the chain propagator, and it is used to monitor changes in the box shape according to a simple relaxation scheme. The method allows fully relaxed, stress free configurations to be obtained even in nontrivial morphologies, and it enables the study of morphology transitions induced by external stresses.
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