Free-energy functionals of the electrostatic potential for Poisson-Boltzmann theory

Vikram Jadhao, Francisco Solis, Monica Olvera De La Cruz

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

In simulating charged systems, it is often useful to treat some ionic components of the system at the mean-field level and solve the Poisson-Boltzmann (PB) equation to get their respective density profiles. The numerically intensive task of solving the PB equation at each step of the simulation can be bypassed using variational methods that treat the electrostatic potential as a dynamic variable. But such approaches require the access to a true free-energy functional: a functional that not only provides the correct solution of the PB equation upon extremization, but also evaluates to the true free energy of the system at its minimum. Moreover, the numerical efficiency of such procedures is further enhanced if the free-energy functional is local and is expressed in terms of the electrostatic potential. Existing PB functionals of the electrostatic potential, while possessing the local structure, are not free-energy functionals. We present a variational formulation with a local free-energy functional of the potential. In addition, we also construct a nonlocal free-energy functional of the electrostatic potential. These functionals are suited for employment in simulation schemes based on the ideas of dynamical optimization.

Original languageEnglish (US)
Article number022305
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume88
Issue number2
DOIs
StatePublished - Aug 12 2013

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Static Electricity
Ludwig Boltzmann
functionals
Electrostatics
Free Energy
Siméon Denis Poisson
free energy
Energy Functional
electrostatics
Poisson-Boltzmann Equation
Density Profile
Local Structure
Variational Formulation
Variational Methods
Mean Field
Simulation
simulation
formulations
optimization
Optimization

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Medicine(all)

Cite this

Free-energy functionals of the electrostatic potential for Poisson-Boltzmann theory. / Jadhao, Vikram; Solis, Francisco; De La Cruz, Monica Olvera.

In: Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 88, No. 2, 022305, 12.08.2013.

Research output: Contribution to journalArticle

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