Computer simulation studies of ion transport across a liquid/liquid interface

The mechanism for transporting a chloride ion or a cesium ion across a wate r-carbon tetrachloride liquid/liquid interface is characterized using molec ular dynamicss techniques. The results obtained in these studies provided n ew physical insight into both the free energies and solvent structures as t he ion moved across the interface. The computed free-energy profiles of ion transfer for both ions increased monotonically from water to carbon tetrac hloride. No free-energy minima were observed at the liquid/liquid interface . The first hydration shells of the ions were significantly reduced as the ions moved from the aqueous phase to the nonaqueous phase. A so-called "fin gering" was created by the chloride ion in the nonaqueous phase, which has a similar characteristic found in the aqueous ionic cluster studies.