Mean spherical model for asymmetric electrolytes

Blum, L.

doi:10.1080/00268977500103051

Cited by 777 publications

(512 citation statements)

References 9 publications

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“…Finally, the Helmholtz energy due to the electrostatic correlations (last line in eq 6) is derived from a quadratic functional expansion of the electrostatic free energy, 44,45 where the direct correlation functions of the uniform reference system are obtained from the mean-spherical approximation. 46 The numerical performance of individual terms in eq 2 has been repeatedly calibrated in our previous publications.…”

Section: Molecular Model and Theorymentioning

confidence: 99%

Ionic Effects in Collapse of Polyelectrolyte Brushes

Jiang

2008

J. Phys. Chem. B

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We investigated the effect of counterion valence on the structure and swelling behavior of polyelectrolyte brushes using a nonlocal density functional theory that accounts for the excluded-volume effects of all ionic species and intrachain and electrostatic correlations. It was shown that charge correlation in the presence of multivalent counterions results in collapse of a polyelectrolyte brush at an intermediate polyion grafting density. At high grafting density, the brush reswells in a way similar to that in a monovalent ionic solution. In the presence of multivalent counterions, the nonmonotonic swelling of a polyelectrolyte brush in response to the increase of the grafting density can be attributed to a competition of the counterion-mediated electrostatic attraction between polyions with the excluded-volume effect of all ionic species. While a polyelectrolyte brush exhibits an "osmotic brush" regime at low salt concentration and a "salted brush" regime at high salt concentration regardless of the counterion valence, we found a smoother transition as the valence of the counterions increases. As observed in recent experiments, a quasi-power-law dependence of the brush thickness on the concentration ratio can be identified when the monovalent counterions are replaced with trivalent counterions at a fixed ionic strength.

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Section: Molecular Model and Theorymentioning

confidence: 99%

Ionic Effects in Collapse of Polyelectrolyte Brushes

Jiang

2008

J. Phys. Chem. B

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“…They can be modified for non point ions by a simple change of the inverse DebyeHückel screening parameter κ to a new screening parameter Γ obtained in the mean spherical description of homogeneous ionic systems [18]. Recently [19] contributions in the case of ions.…”

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Yukawa fluid at a hard wall: field theory description

et al. 2011

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“…We used a model of charged hard spheres, usually referred to as the primitive model (PM), for which the analytical solution of the OZ equation was given by Blum under the mean-sphere approximation (MSA). 25 We have performed all-atom MD simulations of ionic liquid EMIM + -BF − 4 using the MD package GROMACS. 26 The BF − 4 anion has a tetrahedron structure and a mean size of 0.19 nm, while the EMIM + cation is essentially planar and with a maximum size (taken from methyl to ethyl) of ∼0.69 nm (see Fig.…”

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confidence: 99%

Communication: Probing the existence of partially arrested states in ionic liquids

Ramírez-González

Sánchez-Díaz

Medina‐Noyola

et al. 2016

The Journal of Chemical Physics

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The recent predictions of the self-consistent generalized Langevin equation theory, describing the existence of unusual partially arrested states in the context of ionic liquids, were probed using all-atom molecular dynamics simulations of a room-temperature ionic liquid. We have found a slower diffusion of the smaller anions compared with the large cations for a wide range of temperatures. The arrest mechanism consists on the formation of a strongly repulsive glass by the anions, stabilized by the long range electrostatic potential. The diffusion of the less repulsive cations occurs through the holes left by the small particles. All of our observations in the simulated system coincide with the theoretical picture.

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Mean spherical model for asymmetric electrolytes

Cited by 777 publications

References 9 publications

Ionic Effects in Collapse of Polyelectrolyte Brushes

Ionic Effects in Collapse of Polyelectrolyte Brushes

Yukawa fluid at a hard wall: field theory description

Communication: Probing the existence of partially arrested states in ionic liquids

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