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Title: Equilibrium properties of a grafted polyelectrolyte with explicit counterions
Authors: Jayasree, Kandiledath
Ranjith, P.
Rao, Madan
Sunil Kumar, P.B.
Issue Date: Mar-2009
Publisher: American Institute of Physics
Citation: Journal of Chemical Physics, 2009, Vol. 130(9), 094901
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 epsilon) 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 epsilon, 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 epsilon, 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. ©2009 American Institute of Physics
Description: Open Access.
ISSN: 0021-9606
1089-7690 (Online)
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Copyright: 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Appears in Collections:Research Papers (TP)

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