Literature DB >> 16851752

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

Jean-Louis Barrat1, Glenn H Fredrickson, Scott W Sides.   

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.

Entities:  

Year:  2005        PMID: 16851752     DOI: 10.1021/jp0455529

Source DB:  PubMed          Journal:  J Phys Chem B        ISSN: 1520-5207            Impact factor:   2.991


  2 in total

1.  Direct free energy evaluation of classical and quantum many-body systems via field-theoretic simulation.

Authors:  Glenn H Fredrickson; Kris T Delaney
Journal:  Proc Natl Acad Sci U S A       Date:  2022-04-26       Impact factor: 12.779

2.  Generic Model for Lamellar Self-Assembly in Conjugated Polymers: Linking Mesoscopic Morphology and Charge Transport in P3HT.

Authors:  Cristina Greco; Anton Melnyk; Kurt Kremer; Denis Andrienko; Kostas Ch Daoulas
Journal:  Macromolecules       Date:  2019-01-22       Impact factor: 5.985

  2 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.