Interaction of monovalent ions with the water liquid-vapor interface - A molecular dynamics study

Results of molecular dynamics calculations are presented for a series of ions at infinite dilution near the water liquid-vapor interface. The free energies of ion transfer from the bulk to the interface are discussed, as are the accompanying changes of water structure at the surface and ion mobiliti...

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Bibliographic Details
Published in:The Journal of chemical physics 1991-10, Vol.95 (8), p.6005-6013
Main Authors: Wilson, Michael A., Pohorille, Andrew
Format: Article
Language:English
Subjects:
Chemical Phenomena
Chemistry, Physical
Chlorides - analysis
Chlorides - chemistry
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Fluid surfaces and fluid-fluid interfaces
Fluorides - analysis
Fluorides - chemistry
Inorganic And Physical Chemistry
Ions
Membranes
Models, Molecular
Physics
Sodium - analysis
Sodium - chemistry
Solutions
Space life sciences
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
Water - analysis
Water - chemistry
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Summary:Results of molecular dynamics calculations are presented for a series of ions at infinite dilution near the water liquid-vapor interface. The free energies of ion transfer from the bulk to the interface are discussed, as are the accompanying changes of water structure at the surface and ion mobilities as a function of their proximity to the interface. It is shown that simple dielectric models do not provide an accurate description of ions at the water surface. The results of the study should be useful in the development of better models incorporating the shape and molecular structure of the interface.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.461592