Charged
droplets have been associated with distinct chemical reactivity.
It is assumed that the composition of the surface layer plays a critical
role in enhancing the reaction rates in the droplets relative to their
bulk solution counterparts. We use atomistic modeling to relate the
localization of ions in the surface layer to their ejection propensity.
We find that ion ejection takes place via a two-stage process. First,
a conical protrusion emerges as a result of a global droplet deformation
that is insensitive to the locations of the single ions. The ions
are subsequently ejected as they enter the conical regions. The study
provides mechanistic insight into the ion-evaporation mechanism, which
can be used to revise the commonly used ion-evaporation models. We
argue that atomistic molecular dynamics simulations of minute nanodrops
do not sufficiently distinguish the ion-evaporation mechanism from
a Rayleigh fission. We explain mass spectrometry data on the charge
state of small globular proteins and the existence of supercharged
droplet states that have been detected in experiments.
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