Functional Nanoparticles: Experiments, modeling, simulation


Nanoparticles and their clusters show new and interesting properties different from bulk
materials due to their extremely small size (diameter) and large specific
surface area. It is thus critical to understand the variables that control
its formation leading to a desired property. Control of nanoparticle size,
size distribution and particle-cluster formation is the first step in all these applications. To gain
further insight into the mechanism of formation of nanoparticles and its clusters, we will
first look at the way individual nanoparticles form by processes like mass transfer, reaction,
nucleation, Brownian collision, surface growth, coagulation and Ostwald
ripening, followed by interparticle forces leading to clusters of particles.

With the mechanism in place, we will build on our existing mathematical
models and computer simulation programmes, and also carry out experiments,
involving complex nanostructures, like core-shell nanoparticles, nanorods
etc. Copper/silver and iron oxide/zinc oxide/silica nanoparticles will be considered as typical model
systems, since we are already developing them for either water purification
devices or for drug delivery studies, respectively. Thus, one can only do a
computational research (using molecular dynamics, population balance or
kinetic Monte Carlo) or do a combination of experiments and modeling.
There would be scope to use the model and simulation predictions with
experimental data for improving these important applications of nanotechnology.

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