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Journal Articles Journal of Physical Chemistry Letters Year : 2013

Molecular density functional theory of water


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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hal-01308802 , version 1 (04-03-2024)



Guillaume Jeanmairet, Maximilien Levesque, Rodolphe Vuilleumier, Daniel Borgis. Molecular density functional theory of water. Journal of Physical Chemistry Letters, 2013, 4 (4), ⟨10.1021/jz301956b⟩. ⟨hal-01308802⟩
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