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A coarse-grained model developed by Marrink et al. [J. Phys. Chem. B 111,7812 (2007)] is applied to investigate vesiculation of lipid[dipalmitoylphosphatidylcholine (DPPC)] droplets in water. Three kinds ofmorphologies of micelles are found with increasing lipid droplet size. When theinitial lipid droplet is smaller, the equilibrium structure of the droplet is aspherical micelle. When the initial lipid droplet is larger, the lipid ballstarts to transform into a disk micelle or vesicle. The mechanism of vesicleformation from a lipid ball is analyzed from the self-assembly of DPPC on themolecular level, and the morphological transition from disk to vesicle withincreasing droplet size is demonstrated. Importantly, we discover that thetransition point is not very sharp, and for a fixed-size lipid ball, the diskand vesicle appear with certain probabilities. The splitting phenomenon, i.e.,the formation of a disk/vesicle structure from a lipid droplet, is explained byapplying a hybrid model of the Helfrich membrane theory. The elastic module ofthe DPPC bilayer and the smallest size of a lipid droplet for certain formationof a vesicle are successfully predicted.

Dynamics of Vesicle Formation from Lipid Droplet: Mechanism and Controllability