Molecular Dynamics Study of Ion Transfer and Distribution at the Interface of Water and 1,2-Dichloroethane (Letter)
Molecular dynamics simulations were carried out to study Cl-’s propensity for and its transfer across the H2O-1,2-dichloroethane (DCE) interface, comparing it with the H2O-CCl4 and H2O-vapor interfaces. It was found that, primarily because the DCE molecules had a preferred orientation at the H2O-DCE interface that resulted in unfavorable interactions with Cl-, Cl- was repelled from the H2O-DCE interface. For CCl4, which has a larger Cl- free energy of transfer from H2O than DCE, Cl- had a propensity for the interface, as well as for the H2O-vapor interface. Calculated thermodynamic properties for pure DCE, the H2O-DCE surface tension, and the free energy of Cl- transfer across the H2O-DCE interface agreed very well with experiment. This study shows that a coexisting solvent’s preferred orientation at the interface can be used to control the propensity of a solute for the aqueous interface. This work was supported by the Office of Basic Energy Sciences of the U.S. Department of Energy. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 922559
- Report Number(s):
- PNNL-SA-56475; KC0301020; TRN: US200803%%430
- Journal Information:
- Journal of Physical Chemistry C, 112(3):647-649, Vol. 112, Issue 3
- Country of Publication:
- United States
- Language:
- English
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