Surface effects on aqueous ionic solvation: a molecular dynamics simulation study of NaCl at the air/water interface from infinite dilution to saturation
Article Abstract:
The concentration dependence of the behavior of the Na(super +) and Cl(super -) ions solvated in a water slab are investigated using molecular dynamics simulations employing a polarizable potential mode. The salt concentration from infinite dilution to saturation has a strong effect on many physical properties, such as the ion solvation numbers and the degree of ion pairing, which are quantified separately for the interior and surface regions of the water slab.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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Unified molecular picture of the surfaces of aqueous acid, base, and salt solutions
Article Abstract:
A unified and consistent view of the structure of the air/solution interface of aqueous electrolytes containing monovalent inorganic ions is presented. Molecular dynamics calculations show that in salt solutions and bases, the positively charged ions like alkali captions are repelled from the interface, while anions like halides or hydroxides exhibit a varying surface propensity, correlated primarily with the ion polarizability and size.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Impact, trapping and accommodation of hydroxyl radical and ozone at aqueous salt aerosol surfaces. A molecular dynamics study
Article Abstract:
Studies done on the collisions of the gaseous hydroxyl (OH) radical and ozone (O3) with the surfaces of sodium chloride or iodide solutions, and with the surface of neat water by using molecular dynamics simulations is reported. Results of the study reveal that both OH and O3 prefer surface adsorption over bulk solvation in water as well as in salt solutions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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- Abstracts: Continuum corrections to the polarization and thermodynamic properties of Ewald sum simulations for ions and ion pairs at infinite dilution
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