The Dielectric Boundary Force in Molecular Solvation of the Generalized Poisson-Boltzmann Equation with Ionic Sizes

In molecular solvation, the size-modified electrostatic free energy is investigated. With the uniform ionic and solvent molecular sizes, the generalized Poisson-Boltzmann (PB) equation is considered. The first variation of the size-modified electrostatic free energy with respect to the location variation of the interface is derived. The concept of shape derivative is used to define such variations. The explicit formula of the dielectric boundary force is derived.

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This paper investigates the size-modified electrostatic free energy in molecular solvation by considering the generalized Poisson-Boltzmann (PB) equation with uniform ionic and solvent molecular sizes. The first variation of the size-modified electrostatic free energy with respect to the location variation of the interface is derived using the concept of shape derivative. The explicit formula of the dielectric boundary force is obtained.