In:
The Journal of Chemical Physics, AIP Publishing, Vol. 130, No. 9 ( 2009-03-07)
Abstract:
We study the equilibrium conformations of a grafted polyelectrolyte (PE) in the presence of explicit counterions (CIs) using Monte Carlo simulations. The interplay between attractive Lennard-Jones interactions (parametrized by ϵ) and electrostatics (parametrized by A=q2lB/a, where q is the CI valency, lB is the Bjerrum length, and a is the monomer diameter) results in a variety of conformations, characterized as extended (E), pearls with m beads (Pm), sausage (S), and globular (G). For large ϵ, we observe a transition from G→P2→P3→…→S→G with increasing A, i.e., a change from poor to good, to re-entrant poor solvent, whereas, at lower ϵ, the sequence of transitions is E→S→G. The conformation changes are directly related to the nature of binding of CI onto the PE. The transition between S→G is continuous and associated with critical fluctuations in the shape driven by fluctuations in the fraction of condensed CI.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2009
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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