Introducing variable cell shape methods in field theory simulations of polymers.

نویسندگان

  • Jean-Louis Barrat
  • Glenn H Fredrickson
  • Scott W Sides
چکیده

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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عنوان ژورنال:
  • The journal of physical chemistry. B

دوره 109 14  شماره 

صفحات  -

تاریخ انتشار 2005