Free energy of transfer of hydrated ion clusters from water to an immiscible organic solvent.

@article{Rose2009FreeEO,
  title={Free energy of transfer of hydrated ion clusters from water to an immiscible organic solvent.},
  author={Daniel A. Rose and Ilan Benjamin},
  journal={The journal of physical chemistry. B},
  year={2009},
  volume={113 27},
  pages={
          9296-303
        }
}
The free energies of transfer of hydrated alkali and halide ion clusters from bulk water to bulk 1,2-dichloroethane (DCE) are calculated using molecular dynamics computer simulations. Cluster sizes that include one to four water molecules are considered, as well as the bare ions. For each ion, the free energy of transfer decreases as the number of water molecules in the cluster increases. This dependence is stronger for small ions than for larger ions. The simulation results can be used to… CONTINUE READING
BETA