A modified Poisson-Boltzmann analysis of the electric double layer around an isolated spherical macroion

Outhwaite, C.W.; Bhuiyan, L. B.

doi:10.1080/00268979100102291

Cited by 72 publications

(56 citation statements)

References 34 publications

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“…Next, we substitute the self-image interaction of Eq. (52) to expression (67), and present the result in the following form,…”

Section: Modified Npbe With Ionic Correlations and Fluctuationsmentioning

confidence: 99%

“…In case of bulk electrolytes, it was first shown by Kirkwood 62 that the statistical theory yields the so-called fluctuation and short-range correlation (excluded volume) terms which are ignored in the Boltzmann expression for the ionic distribution in the standard PB model. A modified PB theory, accounting for those terms, was developed [63][64][65][66][67] to solve symmetric double-layer problems, i.e., to describe ionic distribution near a charged plane, cylinder, or sphere. A comprehensive review of various theories, starting from the exact statistical formulation, but focused on the planar double layer problem, can be found in Ref.…”

Section: Modified Npbe With Ionic Correlations and Fluctuationsmentioning

confidence: 99%

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Continuum molecular electrostatics, salt effects, and counterion binding—A review of the Poisson–Boltzmann theory and its modifications

2007

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This work is a review of the Poisson–Boltzmann (PB) continuum electrostatics theory and its modifications, with a focus on salt effects and counterion binding. The PB model is one of the mesoscopic theories that describes the electrostatic potential and equilibrium distribution of mobile ions around molecules in solution. It serves as a tool to characterize electrostatic properties of molecules, counterion association, electrostatic contributions to solvation, and molecular binding free energies. We focus on general formulations which can be applied to large molecules of arbitrary shape in all‐atomic representation, including highly charged biomolecules such as nucleic acids. These molecules present a challenge for theoretical description, because the conventional PB model may become insufficient in those cases. We discuss the conventional PB equation, the corresponding functionals of the electrostatic free energy, including a connection to DFT, simple empirical extensions to this model accounting for finite size of ions, the modified PB theory including ionic correlations and fluctuations, the cell model, and supplementary methods allowing to incorporate site‐bound ions in the PB calculations. © 2007 Wiley Periodicals, Inc. Biopolymers 89: 93–113, 2008.This article was originally published online as an accepted preprint. The “Published Online” date corresponds to the preprint version. You can request a copy of the preprint by emailing the Biopolymers editorial office at biopolymers@wiley.com

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“…Next, we substitute the self-image interaction of Eq. (52) to expression (67), and present the result in the following form,…”

Section: Modified Npbe With Ionic Correlations and Fluctuationsmentioning

confidence: 99%

Section: Modified Npbe With Ionic Correlations and Fluctuationsmentioning

confidence: 99%

Continuum molecular electrostatics, salt effects, and counterion binding—A review of the Poisson–Boltzmann theory and its modifications

2007

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“…The MPB theory was first applied to the SDL by Outhwaite and Bhuiyan [22,23]. Some zeta potential results from this study were subsequently used by Degreve and co-workers [19,20] in their MC studies for comparison purposes.…”

Section: Introductionmentioning

confidence: 99%

Comparison of density functional and modified Poisson-Boltzmann structural properties for a spherical double layer

Bhuiyan¹,

Outhwaite²

2005

Condens. Matter Phys.

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The density functional and modified Poisson-Boltzmann descriptions of a spherical (electric) double layer are compared and contrasted vis-a-vis existing Monte Carlo simulation data (for small ion diameter 4.25 · 10 −10 m) from the literature for a range of physical parameters such as macroion surface charge, macroion radius, valencies of the small ions, and electrolyte concentration. Overall, the theoretical predictions are seen to be remarkably consistent between themselves, being also in very good agreement with the simulations. Some modified Poisson-Boltzmann results for the zeta potential at small ion diameters of 3 and 2 · 10 −10 m are also reported.

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“…Some authors claimed that the PB approach is valid for electrolyte solutions with concentrations that do not exceed 1 M and surface potentials less than 200 mV (Russel et al 1989). However, Outhwaite and Bhuiyan argued that there is consensus only when the PB theory is applied to 1:1 electrolytes (Outhwaite and Bhuiyan 1991). Size ion-ion correlation can be included in the "modified Poisson-Boltzmann" version (Outhwaite and Bhuiyan 1991;Degrève et al 1993).…”

Section: A Thermodynamical Picturementioning

confidence: 99%

“…However, Outhwaite and Bhuiyan argued that there is consensus only when the PB theory is applied to 1:1 electrolytes (Outhwaite and Bhuiyan 1991). Size ion-ion correlation can be included in the "modified Poisson-Boltzmann" version (Outhwaite and Bhuiyan 1991;Degrève et al 1993). Other key assumptions and limitations in the PB approach are discussed elsewhere (Barroso da Silva 1999).…”

Section: A Thermodynamical Picturementioning

confidence: 99%

Development of constant-pH simulation methods in implicit solvent and applications in biomolecular systems

daSilva

Dias

2017

Biophys Rev

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pH is a critical parameter for biological and technological systems directly related with electrical charges. It can give rise to peculiar electrostatic phenomena, which also makes them more challenging. Due to the quantum nature of the process, involving the forming and breaking of chemical bonds, quantum methods should ideally by employed. Nevertheless, due to the very large number of ionizable sites, different macromolecular conformations, salt conditions, and all other charged species, the CPU time cost simply becomes prohibitive for computer simulations, making this a quite complex problem. Simplified methods based on Monte Carlo sampling have been devised and will be reviewed here, highlighting the updated state-ofthe-art of this field, advantages, and limitations of different theoretical protocols for biomolecular systems (proteins and nucleic acids). Following a historical perspective, the discussion will be associated with the applications to protein interactions with other proteins, polyelectrolytes, and nanoparticles.

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A modified Poisson-Boltzmann analysis of the electric double layer around an isolated spherical macroion

Cited by 72 publications

References 34 publications

Continuum molecular electrostatics, salt effects, and counterion binding—A review of the Poisson–Boltzmann theory and its modifications

Continuum molecular electrostatics, salt effects, and counterion binding—A review of the Poisson–Boltzmann theory and its modifications

Comparison of density functional and modified Poisson-Boltzmann structural properties for a spherical double layer

Development of constant-pH simulation methods in implicit solvent and applications in biomolecular systems

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