Dissipative Particle Dynamics Simulation on the Nanocomposite
Delivery System of Quantum Dots and Poly(styrene‑<i>b</i>‑ethylene oxide) Copolymer
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Abstract
Dissipative
particle dynamics (DPD) simulation was used to investigate
the self-assembling dynamics process of poly(styrene-<i>b</i>-ethylene oxide) (PS-<i>b</i>-PEO) block copolymer and
quantum dots (QDs) in an aqueous solution. The effects of molecular
weight (MW) and segment construction of a PS–PEO block copolymer
on the structure and size of the self-assembled micelles were discussed.
The structural properties of micelles were characterized by a radial
distribution function. The simulation results are qualitatively consistent
with those of previous experiments and show that there are only small
QD clusters. The hydrophobic PS chains form the micelle core, while
the hydrophilic PEO chains form the shell. The size of the self-assembled
PS–PEO/QDs micelle increases with the MW of PS-<i>b</i>-PEO block copolymer and the lengths of PEO and PS segments. The
simulation results indicate that the assembling process includes four
sequential transient stages: (1) the random distribution of all components
in aqueous solution; (2) formation of small clusters with polymer
chains and QDs; (3) crashing together of small spheres and the formation
of larger aggregates; (4) stabilization of assembled micelles. The
simulation reveals the physical insights of the QD loading mechanism
of the PEG micelle at the mesoscopic scale, indicating the DPD simulation
can be used as an adjunct to provide other valuable information for
experiments