Improved association in a classical density functional theory for water

Abstract

We present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere fluid that is dramatically more accurate at interfaces than earlier approximations. We now incorporate this improved functional into the association term of our free energy functional for water, improving its description of hydrogen bonding. We examine the effect of this improvement by studying two hard solutes: a hard hydrophobic rod and a hard sphere. The improved functional leads to a moderate change in the density profile and a large decrease in the number of hydrogen bonds broken in the vicinity of the solutes.We present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere fluid that is dramatically more accurate at interfaces than earlier approximations. We now incorporate this improved functional into the association term of our free energy functional for water, improving its description of hydrogen bonding. We examine the effect of this improvement by studying two hard solutes: a hard hydrophobic rod and a hard sphere. The improved functional leads to a moderate change in the density profile and a large decrease in the number of hydrogen bonds broken in the vicinity of the solutes.

References in corpus (6)

• Molecular Density Functional Theory of Water
• Scalar fundamental measure theory for hard spheres in three dimensions. Application to hydrophobic solvation
• A computationally efficacious free-energy functional for studies of inhomogeneous liquid water
• Classical density-functional theory of inhomogeneous water including explicit molecular structure and nonlinear dielectric response
• Solvation of complex surfaces via molecular density functional theory
• Using Fundamental Measure Theory to Treat the Correlation Function of the Inhomogeneous Hard-Sphere Fluid

Cited by in corpus (1)

• Nonlocal density functional theory of water taking into account many-body dipole correlations: Binodal and surface tension of 'liquid-vapour' interface