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Atomistic Modeling of Jet Formation in Charged Droplets
1Department of Chemistry, The University of Western Ontario, London, Ontario, CanadaN6A 5B7.
The Journal of Physical Chemistry. B
|October 6, 2022
Summary
Atomistic simulations reveal Rayleigh fission via droplet deformation into a tear shape. This mechanism explains ion ejection, charge loss, and progeny droplet characteristics in electrospray ionization mass spectrometry.
Area of Science:
- Physics
- Chemistry
- Materials Science
Background:
- Rayleigh fission is a fundamental process governing charged droplet fragmentation.
- Understanding droplet fission is crucial for applications like electrospray ionization mass spectrometry (ESI-MS).
Purpose of the Study:
- To elucidate the atomistic mechanism of Rayleigh fission.
- To explain the formation of progeny droplets and charge loss during fission.
- To provide insights into macroion capture in ESI-MS.
Main Methods:
- Atomistic simulations were employed to model Rayleigh fission.
- The simulations tracked droplet deformation and ion ejection dynamics.
Main Results:
- Rayleigh fission occurs through droplet deformation into a "tear" shape with a conical protrusion, a free-energy minimum.
- The process involves alternating between solvent evaporation and ion ejection.
- A single jet is formed at the Rayleigh limit, differing from experimental observations of two jets.
Conclusions:
- The study presents the first atomistic simulations of Rayleigh fission, revealing its underlying mechanism.
- The findings explain progeny droplet characteristics and charge loss, offering insights into ESI-MS processes.
- The conical deformation is independent of electrohydrodynamic forces, clarifying discrepancies with experimental results.
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