Issue 46, 2009

Polyelectrolyte compaction by pH-responsive agents

Abstract

Compaction of negatively charged polyanions by polycations with different characteristics is investigated using Monte Carlo simulation in a coarse-grain model. Two different routes are tested and the results compared. In one, the polycation/polyanion charge ratio is varied by increasing the amount of polycations, keeping all the chain characteristics constant. In the other, the linear charge density of the polycations is altered but their number is kept constant. The set of systems in which the linear charge density changes is used as a model for a system comprising chains with different degrees of ionization under different pH conditions. In both cases, polycation/polyanion charge ratios ranging from 0.25 to 1.25 are addressed. The system with unitary charge ratio is common to both routes. It is seen that, although the overall trends followed by the two sets of systems are similar, marked differences can be discerned both for low charge ratios, and for the higher ones, where the systems are overcharged. Coexistence regimes are clearly detected in some of the systems. The results obtained computationally can be used to guide practical applications.

Graphical abstract: Polyelectrolyte compaction by pH-responsive agents

Article information

Article type
Paper
Submitted
15 Jul 2009
Accepted
17 Sep 2009
First published
13 Oct 2009

Phys. Chem. Chem. Phys., 2009,11, 10890-10898

Polyelectrolyte compaction by pH-responsive agents

A. F. Jorge, J. M. G. Sarraguça, R. S. Dias and A. A. C. C. Pais, Phys. Chem. Chem. Phys., 2009, 11, 10890 DOI: 10.1039/B914159F

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