Molecular density functional theory of water - Sorbonne Université Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry Letters Année : 2013

Molecular density functional theory of water

Résumé

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.
Fichier principal
Vignette du fichier
1302.2848.pdf (2.23 Mo) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)

Dates et versions

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

Identifiants

Citer

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⟩
242 Consultations
8 Téléchargements

Altmetric

Partager

Gmail Mastodon Facebook X LinkedIn More