Scalar fundamental measure theory for hard spheres in three dimensions. Application to hydrophobic solvation

Abstract

Hard-sphere mixtures provide one a solvable reference system that can be used to improve the density functional theory of realistic molecular fluids. We show how the Kierlik-Rosinberg's scalar version of the fundamental measure density functional theory of hard spheres [Phys. Rev. A, {\bf 42}, 3382 (1990)], which presents computational advantages with respect to the original Rosenfeld's vectorial formulation or its extensions, can be implemented and minimized in three dimensions to describe fluid mixtures in complex environments. This implementation is used as a basis for defining a molecular density functional theory of water around molecular hydrophobic solutes of arbitrary shape.

arXiv comment10 pages, 8 figures, 1 table, 90 references

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• Capacitance and Structure of Electric Double Layers: Comparing Brownian Dynamics and Classical Density Functional Theory
• Why Noether's Theorem applies to Statistical Mechanics
• Molecular Density Functional Theory for water with liquid-gas coexistence and correct pressure
• A Molecular Density Functional Theory Approach to Electron Transfer Reactions
• Force density functional theory in- and out-of-equilibrium
• A local approximation of fundamental measure theory incorporated into three dimensional Poisson-Nernst-Planck equations to account for hard sphere repulsion among ions
• Solvation of complex surfaces via molecular density functional theory
• Fluctuation profiles in inhomogeneous fluids
• Why neural functionals suit statistical mechanics
• Hyper-density functional theory of soft matter
• Molecular density functional theory of water including density-polarization coupling
• A classical density functional theory for solvation across length scales
• Improved association in a classical density functional theory for water
• Assessing the correctness of pressure correction to solvation theories in the study of electron transfer reactions
• Solvation in atomic liquids: connection between Gaussian field theory and density functional theory
• Molecular integral equations theory in the near critical region of CO2