Surface Penetration without Enrichment: Simulations Show Ion Surface
Propensities Consistent with
Both Elevated Surface Tension and Surface Sensitive Spectroscopy
Posted on 2019-08-13 - 16:37
Molecular dynamics
was used to investigate ion surface propensities in NaCl, KBr, and
CsI solutions with an MP2-based force field. Although NaCl is found
to be strongly repelled from the liquid–vapor interface, softer
ions, such as I–, penetrate closely to the interface.
Despite the surface penetration, the concentration of CsI near the
interface is still lower than that in the bulk, thus leading to no
surface enrichment. The salt concentration is found to affect relative
surface propensities of the ions. More significant surface penetration
is observed at higher salt concentrations. Softer ions at higher concentrations
form a complex multilayer arrangement that can not be characterized
as a simple surface bilayer. The simulated ion distributions explain
the spectroscopic evidence of surface perturbation by soft ions with
a negative surface excess consistent with an increased surface tension
of salt solutions.
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Li, Jicun; Wang, Feng (2019). Surface Penetration without Enrichment: Simulations Show Ion Surface
Propensities Consistent with
Both Elevated Surface Tension and Surface Sensitive Spectroscopy. ACS Publications. Collection. https://doi.org/10.1021/acs.jpcb.9b04424