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arXiv · 1001.2350

Classical density-functional theory for water

Sahak A. Petrosyan·David Roundy·Jean-Francois Briere·Tomas A. Arias
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Abstract

We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the hydration of hard spheres and promising agreement for the solvation of inert gas atoms in water. Finally, we explore the importance of the orientational ambiguity in state-of-the-art continuum theories of water, which are based on the molecular density only.

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Sahak A. Petrosyan, David Roundy, Jean-Francois Briere, Tomas A. Arias. 2010-01-16. Classical density-functional theory for water. https://arxiv.org/abs/1001.2350

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