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Computational And Analytical Modelling Of Droplet-Macroion Interactions, Myong In Oh

Electronic Thesis and Dissertation Repository

Charged droplets involving macromolecules undergo distinct disintegration mechanisms and shape deformations as a consequence of droplet-macroion interactions. Three general classes of droplet-macroion interactions that have been identified in the Consta group are: contiguous extrusion of a linear macroion from a droplet, "pearl-necklace" droplet conformations, and "star"-shaped droplets. This dissertation probes in a systematic manner the onset and various outcomes of macroion-droplet interactions, using atomistic molecular dynamics and realistic examples of solvent and macromolecules.

When the charge-squared-to-volume ratio of a droplet is below but near a threshold value, certain flexible macromolecules, such as poly(ethylene glycol), extrude from a droplet, induced by …