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Explicit Ions Condensation around Strongly Charged Polyelectrolytes and Spherical Macroions: The Influence of Salt Concentration and Chain Linear Charge Density. Monte Carlo Simulations

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Published in Journal of Physical Chemistry. A. 2012, vol. 116, no. 25, p. 6600-6608
Abstract The condensation of monovalent counterions and trivalent salt particles around strong rigid and flexible polyelectrolyte chains as well as spherical macroions is investigated by Monte Carlo simulations. The results are compared with the condensation theory proposed by Manning. Considering flexible polyelectrolyte chains, the presence of trivalent salt is found to play an important role by promoting chain collapse. The attraction of counterions and salt particles near the polyelectrolyte chains is found to be strongly dependent on the chain linear charge density with a more important condensation at high values. When trivalent salt is added in a solution containing monovalent salt, the trivalent cations progressively replace the monovalent counterions. Ion condensation around flexible chains is also found to be more efficient compared with rigid rods due to monomer rearrangement around counterions and salt cations. In the case of spherical macroions, it is found that a fraction of their bare charge is neutralized by counterions and salt cations. The decrease of the Debye length, and thus the increase of salt concentration, promotes the attraction of counterions and salt particles at the macroion surface. Excluded volume effects are also found to significantly influence the condensation process, which is found to be more important by decreasing the ion size.
Keywords Counterion condensationPolyelectrolyte chainsSpherical macroionsManning condensation domainMonte Carlo simulations
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Other version: http://pubs.acs.org/doi/abs/10.1021/jp3010019
Structures
Research groups Environmental Physical Chemistry
ISE Pôle Sciences
ISE Eau
Project FNS: 200021_135240
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CARNAL, Fabrice, STOLL, Serge. Explicit Ions Condensation around Strongly Charged Polyelectrolytes and Spherical Macroions: The Influence of Salt Concentration and Chain Linear Charge Density. Monte Carlo Simulations. In: Journal of Physical Chemistry. A, 2012, vol. 116, n° 25, p. 6600-6608. https://archive-ouverte.unige.ch/unige:26459

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Deposited on : 2013-02-25

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