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Article Dans Une Revue Chemical Physics Letters Année : 2017

Dynamics of ions in a water drop using the AMOEBA polarizable force field

Résumé

Various ions carrying a charge from À2 to +3 were confined in a drop of 100 water molecules as a way to model coordination properties inside the cluster and at the interface. The behavior of the ions has been followed by molecular dynamics with the AMOEBA polarizable force field. Multiply charged ions and small singly charged ions are found to lie inside the droplet, while bigger monovalent ions sit near the surface. The results provide a coherent picture of average structural properties as well as residence times for which a general trend is proposed, especially for the anions.

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Dates et versions

hal-01999944 , version 1 (05-02-2019)

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Florian Thaunay, Gilles Ohanessian, Carine Clavaguera. Dynamics of ions in a water drop using the AMOEBA polarizable force field. Chemical Physics Letters, 2017, 671, pp.131-137. ⟨10.1016/j.cplett.2017.01.024⟩. ⟨hal-01999944⟩
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