Introducing variable cell shape methods in field theory simulations of polymers.
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.
Barrat
Jean-Louis
JL
Laboratoire de Physique de la Matière Condensée et Nanostructures, Université Claude Bernard Lyon I and CNRS, 6 rue Ampère, 69622, Villeurbanne Cedex, France.
Fredrickson
Glenn H
GH
Sides
Scott W
SW