Molecular Density Functional Theory of Water.

J Phys Chem Lett

†Pôle de Physico-Chimie Théorique, École Normale Supérieure, UMR 8640 CNRS-ENS-UPMC, 24, rue Lhomond, 75005 Paris, France.

Published: February 2013

Three-dimensional implementations of liquid-state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical) molecular density functional theory (MDFT) of water that is derived from first principles and is based on two classical density fields, a scalar one, the particle density, and a vectorial one, the multipolar polarization density. Its implementation requires as input the partial charge distribution of a water molecule and three measurable bulk properties, namely, the structure factor and the k-dependent longitudinal and transverse dielectric constants. It has to be complemented by a solute-solvent three-body term that reinforces tetrahedral order at short-range. The approach is shown to provide the correct 3-D microscopic solvation profile around various molecular solutes, possibly possessing H-bonding sites, at a computer cost two to three orders of magnitude lower than with explicit simulations.

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Source
http://dx.doi.org/10.1021/jz301956bDOI Listing

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