Structural and dynamical properties of aqueous suspensions of NaPSS (HPSS) at very low ionic strength

Batzill, S.; Luxemburger, R.; Deike, R.; Weber, R.

doi:10.1007/s100510050211

Cited by 8 publications

(11 citation statements)

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“…Using the scaling ansatz and the result ξ ∼ N 0 in semidilute solutions, one obtains ξ ∼ c −1/2 . The theory predicts a peak in the static structure factor with a position q * that scales with concentration as q * ∼ c 1/2 , which is consistent with simulation , and experiment. − This prediction was one of the important successes of scaling theory in this field.…”

Section: Introductionsupporting

confidence: 65%

“…The extension of the one-component PRISM theory to multicomponent systems is straightforward. 12,13,15 One has to solve a set of PRISM equations, which can be written in matrix form:…”

Section: Integral Equation Theorymentioning

confidence: 99%

“…7 The theory predicts a peak in the static structure factor with a position q* that scales with concentration as q* ∼ c 1/2 , which is consistent with simulation 8,9 and experiment. [10][11][12][13][14][15][16] This prediction was one of the important successes of scaling theory in this field.…”

Section: Introductionmentioning

confidence: 99%

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Liquid State Theory of Polyelectrolyte Solutions

Yethiraj

2008

J. Phys. Chem. B

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The molecular modeling of polyelectrolyte solutions is considered one of the grand challenges of condensed phase physical chemistry. There have been many advances in our understanding of these systems, and the insight obtained from liquid state approaches is reviewed in this article. Integral equation theories have been successful in describing the structural properties of polyelectrolytes in good solvents. The theory provides an accurate description (when compared to computer simulations and experiment) of the static structure, conformational properties, surface forces, and osmotic pressure of polyelectrolyte solutions. Challenges remain for the description of strongly coupled systems and poor solvents, and some possible future directions are discussed.

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Section: Introductionsupporting

confidence: 65%

“…The extension of the one-component PRISM theory to multicomponent systems is straightforward. 12,13,15 One has to solve a set of PRISM equations, which can be written in matrix form:…”

Section: Integral Equation Theorymentioning

confidence: 99%

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Liquid State Theory of Polyelectrolyte Solutions

Yethiraj

2008

J. Phys. Chem. B

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“…The position, q *, of this peak scales with concentration as q * ∼ c 1/3 and q * ∼ c 1/2 in dilute and semidilute solutions, respectively . Of course, the very presence of this peak suggests the solutions cannot be dilute (i.e., intermolecular correlations are significant), and simulations show that the chain size decreases with concentration in the dilute regime. , Most experiments on PSS are for semidilute solutions and for degrees of polymerization greater than 725. − One could bridge this gap between simulations and experiment with measurements of conformations and volumetric properties on shorter chains and simulations for semidilute solutions. In the mean time, we are not aware of experiments against which we could test the simulation results.…”

Section: Resultsmentioning

confidence: 99%

Conformational Properties of Sodium Polystyrenesulfonate in Water: Insights from a Coarse-Grained Model with Explicit Solvent

Mantha

Yethiraj

2015

J. Phys. Chem. B

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Polymer solutions present a significant computational challenge because chemical realism on small length scales can be important, but the polymer molecules are very large. In polyelectrolyte solutions, there is often the additional complexity that the molecules consist of hydrophobic and charged groups, which makes an accurate treatment of the solvent, water, crucial. One route to achieve this balance is through coarse-grained models where several atoms on a monomer are grouped into one interaction site. In this work, we develop a coarse grained (CG) model for sodium polystyrenesulfonate (NaPSS) in water using a methodology consistent with the MARTINI coarse-graining philosophy, where four heavy atoms are grouped into one CG site. We consider two models for water: polarizable MARTINI (POL) and big multipole water (BMW). In each case, interaction parameters for the polymer sites are obtained by matching the potential of mean force between two monomers to results of atomistic simulations. The force field based on the POL water provides a more reasonable description of polymer properties than that based on the BMW water. We study the properties of single chains using the POL force field. Fully sulfonated chains are rodlike (i.e., the root-mean-square radius of gyration, R g , scales linearly with degree of polymerization, N). When the fraction of sulfonation, f, is 0.25 or less, the chain collapses into a cylindrical globule. For f = 0.5, pearl-necklace conformations are observed when every second monomer is sulfonated. The lifetime of a counterion around a polymer is on the order of 100 ps, suggesting that there is no counterion condensation. The model is computationally feasible and should allow one to study the effect of local chemistry on the properties of polymers in aqueous solution.

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“…It was also shown on the basis of static and dynamic light scattering and viscosity measurements [26,27] at different concentrations that the increase of ionic strengths of solutions of sodium poly(-styrene-4-sulfonate) changes the conformations of their macromolecules from rigid rods to coils and, then, approach a globular conformation.…”

Section: Ionic Condensation Effectmentioning

confidence: 98%

New interpretation of the dependence of the conductibility of PSS and PAA polyions with the nature of the counterions

2015

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The main object of this paper is to give a new interpretation of the dependence of the conductibility of a polyion with the nature of its counterions. For this, we analyzed in detail while comparing several models, the various physical factors influencing the mobility of a polyion (ionic condensation, hydrodynamic and electrophoretic frictions, ionic relaxation effect, and dielectric friction), and also their correlation with the ionic force and the conformation of the polyion. We showed that the specificity of the counterions appears in the hydrodynamic and electrophoretic effects via their effective radii, as in the dielectric friction effect, because of the influence of the condensed ions on the local permittivity around polyions.

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Structural and dynamical properties of aqueous suspensions of NaPSS (HPSS) at very low ionic strength

Abstract: PACS. 51.20.+d Viscosity, diffusion, and thermal conductivity - 78.35.+c Brillouin and Rayleigh scattering; other light scattering - 82.70.Kj Emulsions and suspensions,

Cited by 8 publications

References 0 publications

Liquid State Theory of Polyelectrolyte Solutions

Liquid State Theory of Polyelectrolyte Solutions

Conformational Properties of Sodium Polystyrenesulfonate in Water: Insights from a Coarse-Grained Model with Explicit Solvent

New interpretation of the dependence of the conductibility of PSS and PAA polyions with the nature of the counterions

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