1 research outputs found
Encapsulation of Nanoparticles During Polymer Micelle Formation: A Dissipative Particle Dynamics Study
The formation of
block copolymer micelles with and without hydrophobic
nanoparticles is simulated using dissipative particle dynamics. We
use the model developed by Spaeth et al. [Spaeth, J. R.; Kevrekidis, I. G.; Panagiotopoulos, A. Z.
J. Chem. Phys. 2011, 134 (16), 164902], and drive micelle formation by adjusting the interaction
parameters linearly over time to represent a rapid change from organic
solvent to water. For different concentrations of added nanoparticles,
we determine characteristic times for micelle formation and coagulation,
and characterize micelles with respect to size, polydispersity, and
nanoparticle loading. Four block copolymers with different numbers
of hydrophobic and hydrophilic polymer beads, are examined. We find
that increasing the number of hydrophobic beads on the polymer decreases
the micelle formation time and lowers polydispersity in the final
micelle distribution. Adding more nanoparticles to the simulation
has a negligible effect on micelle formation and coagulation times,
and monotonically increases the polydispersity of the micelles for
a given polymer system. The presence of relatively stable free polymer
in one system decreases the amount of polymer encapsulating the nanoparticles,
and results in an increase in polydispersity and the number of nanoparticles
per micelle for that system, especially at high nanoparticle concentration.
Longer polymers lead to micelles with a more uniform nanoparticle
loading