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A transferable ab-initio based force field for aqueous ions | | Sami Tazi
; John J. Molina
; Benjamin Rotenberg
; Pierre Turq
; Rodolphe Vuilleumier
; Mathieu Salanne
; | | Date: |
10 Apr 2012 | | Abstract: | 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 is 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. | | Source: | arXiv, 1204.2084 | | Services: | Forum | Review | PDF | Favorites | |
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