Computational studies of aqueous interfaces of RbBr salt solutions

Journal Article · Thu Mar 26 00:00:00 EDT 2009 · Journal of Chemical Physics, 130(12):Article no. 124709

DOI:https://doi.org/10.1063/1.3096916· OSTI ID:952905

Sun, Xiuquan; Dang, Liem X

In this paper, we compute the structural factor and corresponding x-ray reflectivity of the aqueous interface of RbBr salt solutions using molecular dynamics techniques and polarizable and non-polarizable potential models. Our computed electron and number densities clearly demonstrate that the polarizable Br- anions are concentrated at the water surface, while the non-polarizable Br- anions are depleted from the surface. This observation contradicts a recently published conclusion that was based on x-ray reflectivity measurements. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences program. The Pacific Northwest National Laboratory is operated by Battelle for DOE.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 952905
• Report Number(s): PNNL-SA-63759; KC0301020
• Journal Information: Journal of Chemical Physics, 130(12):Article no. 124709, Journal Name: Journal of Chemical Physics, 130(12):Article no. 124709 Journal Issue: 12 Vol. 130; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
AQUEOUS SOLUTIONS
ELECTRON DENSITY
INTERFACES
MOLECULAR DYNAMICS METHOD
REFLECTIVITY
RUBIDIUM BROMIDES
SALTS