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http://hdl.handle.net/2289/3752
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. |
URI: | http://hdl.handle.net/2289/3752 |
ISSN: | 0021-9606 1089-7690 (Online) |
Alternative Location: | http://arxiv.org/abs/0812.3468 http://dx.doi.org/10.1063/1.3078265 |
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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2009JChemPhys_V130_094901.pdf | Open access | 222.26 kB | Adobe PDF | View/Open |
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