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BMEBT Seminar by Dr. Meenakshi Dutt from Rutgers

When: Tuesday, May 3, 2016
2:00 PM - 3:00 PM
Where: Textiles Building 101E
Description: TOPIC: Computational Design of Shape-Tunable Nanoparticles
ABSTRACT:
The shape of a nanoparticle has been demonstrated to control its
performance in many applications including medicine and sensing.

Identification of the factors determining a nanoparticle shape can yield
precise control on its functionality. We identify the role of pH, molecular
architecture, composition and confinement on the shape of two types of
nanoparticles: (1) a multicomponent vesicle and (2) a dendrimer. Via the
use of a mesoscopic simulation technique called Dissipative Particle
Dynamics, we examine shape-tunable multi-component vesicles. The shape of a
vesicle is determined by the molecular stiffness, and dissimilarity in the
hydrocarbon tail groups, along with the relative concentration of the
species, the functional group length and the confinement volume. We use
these parameters to design stable multi-component vesicles with target
shapes through the self-assembly of a binary mixture composed of
amphiphilic molecular species, such as end-functionalized lipids, and
phospholipids. We observe the hybrid vesicles to transform from a spherical
to an ellipsoidal shape with increasing relative concentrations of the
end-functionalized lipids, functional group length and dissimilarity in the
hydrocarbon tail groups along with decrease in the molecular stiffness. We
also draw correspondence with experimental studies on the shape
transformations of the hybrid 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. 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. We perform these
investigations by varying the degree of nanoscale confinement, for
different relative concentrations of the species and the length of the
functional groups. Via the Molecular Dynamics simulation technique along
with an implicit solvent coarse-grained model, we find a polyamidoamine
dendrimer to become increasingly spherical with generations, acidic and
basic pH. Our findings will guide the design of shape-specific or tunable
nanoparticles, and can be used for the prediction of novel hybrid soft
materials for applications in the medicine.
Contact: BMEBT Seminar Series
Topical Areas: University Community, Biology, Chemistry and Biochemistry, Bioengineering, College of Engineering