Gaussian field model for polar fluids as a function of density and polarization: toward a model for water

Abstract

This work is concerned with a simple model for a polar fluid, a Gaussian field model based on the excess density and on the polarization. It is a convenient framework to implement the dielectric properties of correlated liquids that stem from nanometric correlations between molecules. It allows to study the effects of coupling terms between density and polarization on the structure of the fluid. Despite the simplicity of such a model, it can capture some interesting features of the response functions of water such as the quasi-resonant longitudinal dielectric susceptibility or the presence of two maxima in the structure factor. Explicit models of water generate extremely high computational cost and implicit models sometimes fail to treat properly the electrostatic interactions. A Gaussian field theory could therefore be an interesting alternative to describe water.

11 pages, 8 figures

References in corpus (4)

• Molecular Density Functional Theory of Water
• Molecular density functional theory of water including density-polarization coupling
• Solvation in atomic liquids: connection between Gaussian field theory and density functional theory
• Bridge functional for the molecular density functional theory with consistent pressure and surface tension and its importance for solvation in water

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• How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/$\epsilon$ force field and its compatibility with the Joung-Cheatham NaCl model
• Continuum model of the simple dielectric fluid: Consistency between density based and continuum mechanics methods