Surface Affinity of Alkali and Halide Ions in Their Aqueous Solution: Insight from Intrinsic Density Analysis

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F20%3A43921516" target="_blank" >RIV/60461373:22340/20:43921516 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpcb.0c05547" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcb.0c05547</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcb.0c05547" target="_blank" >10.1021/acs.jpcb.0c05547</a>

Result language
angličtina
Original language name
Surface Affinity of Alkali and Halide Ions in Their Aqueous Solution: Insight from Intrinsic Density Analysis
Original language description
The surface tension of all aqueous alkali halide solutions is higher than that of pure water. According to the Gibbs adsorption equation, this indicates a net depletion of these ions in the interfacial region. However, simulations and experiments show that large, soft ions, such as I-, can accumulate at the liquid/vapor interface. The presence of a loose hydration shell is usually considered to be the reason for this behavior. In this work, we perform computer simulations to characterize the liquid-vapor interface of aqueous alkali chloride and sodium halide solutions systematically, considering all ions from Li+ to Cs+ and from F- to I-. Using computational methods for the removal of surface fluctuations, we analyze the structure of the interface at a dramatically enhanced resolution, showing that the positive excess originates in the very first molecular layer and that the next 3-4 layers account for the net negative excess. With the help of a fictitious system with charge-inverted ion pairs, we also show that it is not possible to rationalize the surface affinity of ions in solutions in terms of the properties of anions and cations separately. Moreover, the surface excess is generally dominated by the smaller of the two ions.
Czech name
—
Czech description
—

Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA18-16577S" target="_blank" >GA18-16577S: Droplets, ice and aerosols in silico: Combining ab initio and classical approaches</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)