Counterion Phase Transitions in Dilute Polyelectrolyte Solutions

Deshkovski, Alexander; Obukhov, Sergei; Rubinstein, Michael

doi:10.1103/physrevlett.86.2341

Cited by 111 publications

(154 citation statements)

References 13 publications

(7 reference statements)

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“…Further improvements could probably be achieved along the lines of Ref. [56], where a combination of a cylindrical and spherical cell model is used to describe the solution properties of polyelectrolytes.…”

Section: Counterion Distribution Around Finite Polyelectrolytesmentioning

confidence: 99%

Computer Simulations of Charged Systems

Holm

Kremer

2001

Electrostatic Effects in Soft Matter and Biophysics

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Abstract. In this brief contribution to the Proceedings of the NATO-ASI on "Electrostatic Effects in Soft Matter and Biophysics" [1], which took place in Les Houches from Oct. 1-13, 2000, we summarize in short aspects of the simulations methods to study charged systems. After describing some basics of Monte Carlo and Molecular dynamics techniques, we describe a few methods to compute long range interactions in periodic systems. After a brief detour to mean-field models, we describe our results obtained for flexible polyelectrolytes in good and bad solvents. We follow with a description of the inhomogeneity of the counterion distribution around finite chains, and continue then with infinitely long, rodlike systems. The last part is devoted to the phenomenon of overcharging for colloidal particles and its explanation in terms of simple electrostatic arguments.

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Section: Counterion Distribution Around Finite Polyelectrolytesmentioning

confidence: 99%

Computer Simulations of Charged Systems

Holm

Kremer

2001

Electrostatic Effects in Soft Matter and Biophysics

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“…Theoretically, correlations between the counter-ions distribution and the polyelectrolyte are usually described based on the classical counter-ion condensation theory of Manning and subsequent revisions of this classic model of polyelectrolytes [4][5][6][7]. According to this theory, when the electrostatic interactions become comparable to thermal energy the counter-ions from their uniform distribution in the solution start to "condense" on the chain backbone, thus largely screening the backbone charge.…”

Section: Introductionmentioning

confidence: 99%

Impact of Monovalent Counter-ions on the Conformation of Flexible Polyelectrolytes Having Different Molecular Architectures

Chremos

Douglas

2016

MRS Advances

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We explore the impact of monovalent counter-ions on the molecular conformation of highly charged flexible polyelectrolytes for a range of molecular topologies (linear chains, stars, and unknotted and trefoil rings) by molecular dynamics simulations that include an explicit solvent having short range interaction with the polyelectrolyte. In particular, we investigate how the counter-ions near the polyelectrolytes with variable mass influence the average molecular shape. We also characterize the interfatially "bound" counter-ions by calculating the time-averaged number of interfacial counter-ions, as well as the degree to which the polyelectrolytes wrap around the counter-ions by calculating the number of contacts between the counter-ions and the polyelectrolyte.

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“…25,26 The effect of the presence of counterions around highly charged polyelectrolytes was widely studied for many years, leading to several theories. [27][28][29][30][31][32][33][34] The classical mean-field approach concerns only repulsive interactions between charged monomers and consequently fails to describe systems containing multivalent counterions or salt particles where ion-ion correlations are strong. In general, the presence of multivalent cations leads to the compaction and precipitation of flexible strongly charged polyelectrolytes followed in some cases by their redissolution at high salt concentration.…”

Section: Introductionmentioning

confidence: 99%

Influence of Explicit Ions on Titration Curves and Conformations of Flexible Polyelectrolytes: A Monte Carlo Study

2010

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Acid/base and conformational properties of a weak polyelectrolyte chain surrounded by explicit ions (counterions and salt particles) are investigated using Monte Carlo simulations. The influence of the pH, monomer size, presence of explicit ions, salt particles, salt size, and valency on the polyelectrolyte titration process is systematically investigated. It is shown that the presence of explicit ions, the increase in pH and monomer sizes, and the decrease in salt radius are parameters that favor the monomer deprotonation processes hence affecting the global acid/base polyelectrolyte chain properties. The competition between attractive and repulsive, long-range and local electrostatic interactions leads to a heterogeneous distribution of charges and ions along the polyelectrolyte backbones. This subtle electrostatic competition leads to equilibrated chain conformations ranging from extended to globular conformations. A simple screening effect is achieved with monovalent salt resulting in a slight limitation of the formation of extended structures at high pH values. Focusing on trivalent salt, the local complexation of several chain monomers around each trivalent cation leads to the formation of collapsed structures. The decrease in the size of trivalent cations promotes the deprotonation process, in particular, when trivalent salt cations are smaller than the monomer size.

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Counterion Phase Transitions in Dilute Polyelectrolyte Solutions

Cited by 111 publications

References 13 publications

Computer Simulations of Charged Systems

Computer Simulations of Charged Systems

Impact of Monovalent Counter-ions on the Conformation of Flexible Polyelectrolytes Having Different Molecular Architectures

Influence of Explicit Ions on Titration Curves and Conformations of Flexible Polyelectrolytes: A Monte Carlo Study

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