Nanoparticles in diblock copolymers: A single-chain in mean-field study

PMSE 225

Francois A. Detcheverry, detcheverry@wisc.edu, Yioryos J. Papakonstanpoulos, Huiman Kang, kangh@cae.wisc.edu, Paul F. Nealey, nealey@engr.wisc.edu, and Juan J. de Pablo. Department of Chemical and Biological Engineering, University of Wisconsin-Madison, 1415 Engineering Drive, Madison, WI 53706
Incorporating nanoparticles into self-assembling block copolymers offers the potential to create new materials tailored at the nanoscale. However, predicting the interplay between the nanoparticles and the copolymers remains a challenge. Here, we address this issue by using single-chain in mean-field simulations, and propose two models for the nanoparticles. It is shown how nanoparticles at low volume fraction distribute themselves into the bulk copolymer domains, depending on their size and their interaction with the copolymers. At sufficiently high volume fractions, nanoparticles induce a change of morphology in the copolymer domains. We also consider the case of nanoparticles in thin films of block copolymers deposited on a patterned surface. The thickness of the films and the size and shape of the surface pattern enter the problem as additional variables that can be controlled. The results of our mean-field calculations are compared to Monte Carlo simulations and experimental data.