Introducing Variable Cell Shape Methods in Field Theory Simulations of Polymers

Details Introducing Variable Cell Shape Methods in Field Theory Simulations of Polymers Introducing Variable Cell Shape Methods in Field Theory Simulations of Polymers

2004-09-30

arxiv.org/abs/cond-mat/0409757v1

Physics

Condensed Matter

Materials Science

Scientific paper

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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