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Introducing Variable Cell Shape Methods in Field Theory Simulations of Polymers

J. -L. Barrat·Glenn H. Fredrickson·Scott W Sides
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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 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 non trivial morphologies, and enables the study of morphology transitions induced by external stresses.

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J. -L. Barrat, Glenn H. Fredrickson, Scott W Sides. 2004-09-30. Introducing Variable Cell Shape Methods in Field Theory Simulations of Polymers. https://arxiv.org/abs/cond-mat/0409757

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