Chemical Physics Letters, Vol.671, 131-137, 2017
Dynamics of ions in a water drop using the AMOEBA polarizable force field
Various ions carrying a charge from 2 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. (c) 2017 Elsevier B.V. All rights reserved.
Keywords:Ion hydration;Molecular dynamics;Polarizable force field;Coordination number;Residence time;Water cluster