Flow-Induced Shape Reconfiguration, Phase Separation, and Rupture of Bio-Inspired Vesicles.

The structural integrity of red blood cells and drug delivery carriers through blood vessels is dependent upon their ability to adapt their shape during their transportation. Our goal is to examine the role of the composition of bio-inspired multicomponent and hairy vesicles on their shape during their transport through in a channel. Through the dissipative particle dynamics simulation technique, we apply Poiseuille flow in a cylindrical channel.

Self-Assembly and Critical Aggregation Concentration Measurements of ABA Triblock Copolymers with Varying B Block Types: Model Development, Prediction, and Validation.

The dissipative particle dynamics (DPD) simulation technique is a coarse-grained (CG) molecular dynamics-based approach that can effectively capture the hydrodynamics of complex systems while retaining essential information about the structural properties of the molecular species. An advantageous feature of DPD is that it utilizes soft repulsive interactions between the beads, which are CG representation of groups of atoms or molecules. In this study, we used the DPD simulation technique to study the aggregation characteristics of ABA triblock copolymers in aqueous medium.

Harnessing steric hindrance to control interfacial adsorption of patchy nanoparticles onto hairy vesicles.

Via the Dissipative Particle Dynamics simulation technique we investigate the interfacial adsorption of nanoparticles with a binding site onto a hairy vesicle encompassing phospholipids and lipids functionalized with oligo ethylene glycol (OEG) chain. 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.

Harnessing Nanoscale Confinement to Design Sterically Stable Vesicles of Specific Shapes via Self-Assembly.

We design sterically stable biocompatible vehicles with tunable shapes through the self-assembly of a binary mixture composed of amphiphilic molecular species, such as PEGylated lipids, and phospholipids under volumetric confinement. We use a molecular dynamics-based mesoscopic simulation technique called dissipative particle dynamics to resolve the aggregation dynamics, structure, and morphology of the hybrid aggregate. We examine the effect of confinement on the growth dynamics and shape of the hybrid aggregate, and demonstrate the formation of different morphologies, such as oblate and prolate shaped vesicles and bicelles.

The design of shape-tunable hairy vesicles.

Via the use of a mesoscopic simulation technique called dissipative particle dynamics, we design sterically stable biocompatible vehicles through the self-assembly of a binary mixture composed of amphiphilic molecular species, such as PEGylated lipids, and phospholipids. We examine the factors controlling the shape of the hairy vesicle, and report the shape to change with molecular stiffness, and dissimilarity in the hydrocarbon tail groups, along with the relative concentration of the species, and the functional group length. We also draw correspondence with experimental studies on the shape transformations of the hairy vesicles through phase diagrams of the reduced volume, the ratio of the minimum and maximum radii, and the interfacial line tension, as a function of the concentration of the hairy lipids and the hydrocarbon tail molecular chain stiffness.