Department of Chemical and Biochemical Engineering
Computational Design of Vesicles with Tunable Shape and Interfacial Properties
Friday, April 8th 2016 - 11:00 am
Via the use of a mesoscopic simulation technique called Dissipative Particle Dynamics, we design multi-component vesicles with tunable shape and interfacial properties. We create hairy vesicles through the self-assembly of a binary mixture composed of amphiphilic molecular species, such as lipids grafted with oligo ethylene glycol (OEG) chains, and phospholipids. We investigate the influence of the molecular stiffness, and dissimilarity in the hydrocarbon tail groups, along with the relative concentration of the species, the OEG group length and the confinement volume on the shape of the vesicle. Finally, we study the interfacial adsorption of nanoparticles with a binding site onto a hairy vesicle. The functionalized nanoparticles are modeled as patchy spherical particles. We examine the relation between the relative concentration and size of the OEG chains, the adsorption kinetics, life-time and post-adsorption dynamics of the nanoparticles. We also draw correspondence with experimental studies on the adsorption of proteins onto the surface of colloidal particles. Results from our investigations can be used for the design and prediction of novel hybrid soft materials for applications in the encapsulation and delivery of therapeutic agents.