Effect of solvent on the charging mechanisms of poly(ethylene glycol) in droplets

The Journal of Chemical Physics
Sepideh SoltaniStyliani Consta

Abstract

We examine the effect of solvent on the charging mechanisms of a macromolecule in a droplet by using molecular dynamics simulations. The droplet contains excess charge that is carried by sodium ions. To investigate the principles of the charging mechanisms of a macromolecule in a droplet, we simulate aqueous and methanol droplets that contain a poly(ethylene glycol) (PEG) molecule. We find that the solvent plays a critical role in the charging mechanism and in the manner that the sodiated PEG emerges from a droplet. In the aqueous droplets, the sodiated PEG is released from the droplet while it is being charged at a droplet charge state below the Rayleigh limit. The charging of PEG occurs on the surface of the droplet. In contrast to the aqueous droplets, in the methanol droplet, the sodiated PEG resides in the interior of the droplet and it may become charged at any location in the droplet, interior or surface. The sodiated PEG emerges from the droplet by drying-out of the solvent. Even though these two mechanisms appear to be phenomenologically similar to the widely accepted ion-evaporation and charge-residue mechanisms, they have fundamental differences from those. An integral part of the mechanism that the macromolecular io...Continue Reading

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Citations

Nov 28, 2017·Physical Chemistry Chemical Physics : PCCP·Myong In Oh, Styliani Consta
Aug 13, 2017·Journal of the American Society for Mass Spectrometry·Myong In Oh, Styliani Consta
Sep 28, 2018·Journal of the American Society for Mass Spectrometry·Styliani ConstaAnatoly Malevanets
Mar 22, 2018·The Journal of Physical Chemistry. a·Styliani ConstaAnatoly Malevanets
Oct 8, 2019·The Journal of Physical Chemistry. a·Victor KwanStyliani Consta

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