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

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 [E. Kierlik and M. L. Rosinberg, Phys. Rev. A 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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4734009]