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

Journal Article · Thu Sep 30 04:00:00 UTC 1999 · Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical

DOI:https://doi.org/10.1021/jp991824+· OSTI ID:20001134

Dang, L X

The mechanism for transporting a chloride ion or a cesium ion across a water-carbon tetrachloride liquid/liquid interface is characterized using molecular dynamics techniques. The results obtained in these studies provided new physical insight into both the free energies and solvent structures as the ion moved across the interface. The computed free-energy profiles of ion transfer for both ions increased monotonically from water to carbon tetrachloride. No free-energy minima were observed at the liquid/liquid interface. The first hydration shells of the ions were significantly reduced as the ion in the nonaqueous phase, which has a similar characteristic found in the aqueous ionic cluster studies.

• Research Organization: Pacific Northwest National Lab., Richland, WA (US)
• Sponsoring Organization: US Department of Energy
• OSTI ID: 20001134
• Journal Information: Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical, Journal Name: Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical Journal Issue: 39 Vol. 103; ISSN 1089-5647; ISSN JPCBFK
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
54 ENVIRONMENTAL SCIENCES
CARBON TETRACHLORIDE
CESIUM
CHARGED-PARTICLE TRANSPORT
CHLORIDES
COMPUTERIZED SIMULATION
INTERFACES
IONS
WATER