A classical density functional for water
ORAL
Abstract
We present a classical density functional for water that represents the short-range repulsive interaction using the fundamental-measure-theory hard-sphere functional. The parameters of this functional are chosen to reproduce the experimental liquid density, bulk modulus and surface tension of water, and to ensure coexistance of liquid and vapor phases. This functional inherits from the FMT functional its accurate description of reduced-dimensionality configurations. We will present computations of the hydrophobic hydration energy of hard-sphere solutes, demonstrating an accurate description at both large and small length scales.
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