Corrected Debye–Hückel Analysis of Surface Complexation

Abbas, Zareen; Gunnarsson, Magnus; Ahlberg, Elisabet; Nordholm, Sture

doi:10.1006/jcis.2001.7844

Cited by 24 publications

(36 citation statements)

References 62 publications

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“…Compared with the DH theory two new mechanisms are introduced in the CDH theory, namely the excluded volume effect and the hole correction of electrostatic interactions. Recently, the CDH theory has been described in a more general form incorporating the screening of not only salt solutions but also charged macroions or planar surfaces (5). The validity and utility of the underlying GwdW theory in applications to the electrical double layer at planar surfaces have been thoroughly investigated by Boyle et al (6) The CDH analysis can resolve the screening of a charged surface but not fundamentally predict the surface charge itself since this invariably requires short-range binding mechanisms to be resolved.…”

Section: Introductionmentioning

confidence: 99%

Corrected Debye–Hückel Analysis of Surface Complexation

Gunnarsson¹,

Abbas²,

Ahlberg³

et al. 2002

Journal of Colloid and Interface Science

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Section: Introductionmentioning

confidence: 99%

Corrected Debye–Hückel Analysis of Surface Complexation

Gunnarsson¹,

Abbas²,

Ahlberg³

et al. 2002

Journal of Colloid and Interface Science

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“…We include a summary of the Debye-Hückel hole (DHH) theory, closely following the original descriptions [29][30][31][32][33][34]. This entails a correlation-corrected theory of the one-component plasma, OCP.…”

Section: Appendix: the Hole Corrected Debye-hückel Theorymentioning

confidence: 99%

“…The size of the "hole" is adjusted, such that it contains one ion, assuming a uniform bulk density n b : whereas a charge integration gives: The DHH theory has proven remarkably accurate for a range of different coupling strengths [33], and model systems [29,30,32,34].…”

Section: Appendix: the Hole Corrected Debye-hückel Theorymentioning

confidence: 99%

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Classical Density Functional Theory of Ionic Solutions

Forsman

Woodward

Szparaga

2014

Computational Electrostatics for Biological Applications

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The basic structure of classical density functional theory (DFT) is reviewed from a rather general perspective. The treatment is then specialized to ionic solutions, describing the various possible extensions beyond the Poisson-Boltzmann level, that DFT offers, such as excluded volume effects, non-electrostatic interactions, connectivity (polymers) and ion correlations. The last effects are discussed rather thoroughly, with several explicit illustrations. IntroductionInteractions between charged surfaces are important in almost all areas of colloid and surface science, including biological systems. A convenient, albeit approximate, way to model these systems is to treat the solvent implicitly as a dielectric continuum with a fixed dielectric constant and the charged species as spheres with appropriate valency. This simplified model is then often approximately solved using the PoissonBoltzmann approximation (PBA). The PBA derives from a mean-field treatment of the Coulombic forces, and is often expressed as a non-linear differential equation. Its linearized form, the Debye-Hückel theory, is valid in cases where the coupling is small. Over the years, a lot of effort has been devoted to solving the PBA in the presence of various geometrical constraints. A much more versatile formulation of the PBA is arrived at from the point of view of classical density functional theory, DFT. Here, the system free energy is expressed as a functional of the ion distributions. By using a mean-field approximation to the Coulombic energy, and ignoring short-ranged effects, one quite naturally arrives at the PBA. Advantages of a DFT formulation of these systems include:

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“…However, at higher concentrations (.5 M), this might increase even up to 10% [Bockris et al, 2000]. While different theoretical methods have been developed to calculate the deviations from ideal behavior, i.e., the activity coefficient, for each ionic species separately (anions: f a ; cations: f c ) [Bockris et al, 2000;Schmickler, 1996a, b;Abbas et al, 2002], only the mean activity coefficient is experimentally accessible, which is usually approximated by…”

Section: Electrochemical Potentialsmentioning

confidence: 99%

Ab Initio Atomistic Thermodynamics for Fuel Cell Catalysis

Jacob

2008

Fuel Cell Catalysis

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Corrected Debye–Hückel Analysis of Surface Complexation

Cited by 24 publications

References 62 publications

Corrected Debye–Hückel Analysis of Surface Complexation

Corrected Debye–Hückel Analysis of Surface Complexation

Classical Density Functional Theory of Ionic Solutions

Ab Initio Atomistic Thermodynamics for Fuel Cell Catalysis

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