title: A transferable ab initio based force field for aqueous ions.
abstract: We present a new polarizable force field for aqueous ions (Li(+), Na(+), K(+), Rb(+), Cs(+), Mg(2 +), Ca(2 +), Sr(2 +), and Cl(-)) derived from condensed phase ab initio calculations. We use maximally localized Wannier functions together with a generalized force and dipole-matching procedure to determine the whole set of parameters. Experimental data are then used only for validation purposes and a good agreement is obtained for structural, dynamic, and thermodynamic properties. The same procedure applied to crystalline phases allows to parametrize the interaction between cations and the chloride anion. Finally, we illustrate the good transferability of the force field to other thermodynamic conditions by investigating concentrated solutions.
authors.affiliation: UPMC Universitá Paris 06, CNRS, ESPCI, UMR 7195 PECSA, F-75005 Paris, France.
authors.forename: Sami
authors.initials: S
authors.lastname: Tazi
authors.forename: John J
authors.initials: JJ
authors.lastname: Molina
authors.forename: Benjamin
authors.initials: B
authors.lastname: Rotenberg
authors.forename: Pierre
authors.initials: P
authors.lastname: Turq
authors.forename: Rodolphe
authors.initials: R
authors.lastname: Vuilleumier
authors.forename: Mathieu
authors.initials: M
authors.lastname: Salanne
mesh_terms: D002712:Chlorides / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D008672:Metals, Alkali / Q000737:chemistry*; D008673:Metals, Alkaline Earth / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D002712:Chlorides; D007477:Ions; D008672:Metals, Alkali; D008673:Metals, Alkaline Earth; D014867:Water