Effects of chain flexibility on polymer conformation in dilute solution studied by lattice Monte Carlo simulation

Yunqi Li, Qingrong Huang, Tongfei Shi, Lijia An

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

Effects of chain flexibility on the conformation of homopolymers in good solvents have been investigated by Monte Carlo simulation. Bond angle constraint coupled with persistence length of polymer chains has been introduced in the modified eight-site bond fluctuation simulation model. The study about the effects of chain flexibility on polymer sizes reveals that the orientation of polymer chains under confinement is driven by the loss of conformation entropy.The conformation of polymer chains undergoing a gradual change from spherical iso-diametric ellipsoid to rodlike iso-diametric ellipsoid with the decrease of polymer chain flexibility in a wide region has been clearly illustrated from several aspects. Furthermore, a comparison of the freely jointed chain (FJC) model and the wormlike chain (WLC) model has also been made to describe the polymer sizes in terms of chain flexibility and quasi-quantitative boundary toward the suitability of the models.

Original languageEnglish (US)
Pages (from-to)23502-23506
Number of pages5
JournalJournal of Physical Chemistry B
Volume110
Issue number46
DOIs
StatePublished - Nov 23 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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