Bulletin of the American Physical Society
APS March Meeting 2012
Volume 57, Number 1
Monday–Friday, February 27–March 2 2012; Boston, Massachusetts
Session J46: Invited Session: Electrostatic Interactions in Polymeric and Biological Systems
11:15 AM–2:15 PM,
Tuesday, February 28, 2012
Sponsoring Unit: DPOLY
Chair: Andrey Dobrynin, University of Connecticut
Abstract ID: BAPS.2012.MAR.J46.2
Abstract: J46.00002 : Solvation of ions in bulk and at interfaces: What can density functional theory teach us?*
11:51 AM–12:27 PM
Preview Abstract Abstract
(Pacific Northwest National Laboratory)
Insights from molecular simulation have influenced both experiment and theory regarding the understanding of the specific ion effect. Although there seems to be a consensus that large polarizable anions exist at the air-water interface, the understanding of the precise molecular interactions that give rise to surface adsorption remain elusive. I will present our work on the adsorption of iodide at the air-water interface using density functional theory (DFT) based interaction potentials. I will discuss similarities and differences of the results obtained using different descriptions of molecular interaction. Last, we are able to reconcile the results obtained with molecular simulation using standard empirical potentials with the dielectric continuum theory of Levin and co-workers.\\[4pt] In collaboration with Marcel Baer, Pacific Northwest National Laboratory; Douglas Tobias, Abe Stern, University of California, Irvine, CA; and Yan Levin, Instituto de F\'isica, UFRGS, Porto Alegre, RS, 91501-970, Brazil.
*This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2012.MAR.J46.2
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