A transferable ab initio based force field for aqueous ions

作者：Tazi Sami^*; Molina John J; Rotenberg Benjamin; Turq Pierre; Vuilleumier Rodolphe; Salanne Mathieu

来源：Journal of Chemical Physics, 2012, 136(11): 114507.

DOI：10.1063/1.3692965

We present a new polarizable force field for aqueous ions (Li+, Na+, K+, Rb+, Cs+, Mg2+, Ca2+, Sr2+, 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.

• 出版日期2012-3-21