Classical Density Functional Theory of Ionic Solutions

Jan Forsman; Clifford Woodward; Ryan Szparaga

doi:10.1007/978-3-319-12211-3_2

Classical Density Functional Theory of Ionic Solutions

Jan Forsman, Clifford Woodward, Ryan Szparaga

Computational Chemistry

Australian Defence Force Academy (ADFA)

Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

Abstract

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.

Original language	English
Title of host publication	Computational Electrostatics for Biological Applications.
Publisher	Springer
Pages	17-38
ISBN (Electronic)	978-3-319-12211-3
ISBN (Print)	978-3-319-12210-6
DOIs	https://doi.org/10.1007/978-3-319-12211-3_2
Publication status	Published - 2015 Jan 1

Subject classification (UKÄ)

Theoretical Chemistry (including Computational Chemistry)

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10.1007/978-3-319-12211-3_2

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AU - Woodward, Clifford

AU - Szparaga, Ryan

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N2 - 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.

AB - 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.

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U2 - 10.1007/978-3-319-12211-3_2

DO - 10.1007/978-3-319-12211-3_2

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EP - 38

BT - Computational Electrostatics for Biological Applications.

PB - Springer

ER -

Classical Density Functional Theory of Ionic Solutions

Abstract

Subject classification (UKÄ)

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