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arXiv · 1209.0035

A Classical Density-Functional Theory for Describing Water Interfaces

Jessica Hughes·Eric Krebs·David Roundy
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Abstract

We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the Statistical Associating Fluid Theory (SAFT-VR). This functional reproduces the properties of water at both long and short length scales over a wide range of temperatures, and is computationally efficient, comparable to the cost of FMT itself. We demonstrate our functional by applying it to systems composed of two hard rods, four hard rods arranged in a square and hard spheres in water.

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Jessica Hughes, Eric Krebs, David Roundy. 2012-08-31. A Classical Density-Functional Theory for Describing Water Interfaces. https://doi.org/10.1063/1.4773981

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