In this report a molecular Debye-Huckel theory for ionic fluids is developed.Starting from the macroscopic Maxwell equations for bulk systems,the dispersion relation leads to a generalized Debye-Huckel theory which is related to the dressed ion theory in the static case.Due to the multi-pole structure of dielectric function of ionic fluids, the electric potential around a single solute has a multi-Yukawa form. Given the dielectric function, the multi-Yukawa potential can be determined from our molecular Debye-Huckel theory, hence, the electrostatic contributions to thermodynamicproperties of ionic fluids can be obtained. Applications to simple spherical solutes and solutes with arbitrary shapesin model electrolyte solutions demonstrated the accuracy of our approach. In combination with cavity formation energy a variational approach can be used to define the boundary between a solute and its continuum solvent. Thus, ourapproach provides a simple and efficient path to go beyond the traditional Poisson-Boltzmann model in biophysics.

Molecular Debye-Huckel theory and its applications to solvation in electrolyte solutions

248th National Meeting (2014)

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