Micellar Structures in Nanoparticle-Multiblock Copolymer Complexes

HY Chen and E Ruckenstein, LANGMUIR, 30, 3723-3728 (2014).

DOI: 10.1021/la500450b

Brownian dynamics simulation is employed to examine the structure changes of complexes composed of a hydrophobic nanoparticle and a multiblock copolymer molecule (MCP). The dependence of the structure transitions on the radius of the nanoparticle, on the interactions between the hydrophobic segments of the MCP, and on the interactions between the hydrophobic segments and hydrophobic nanoparticle is examined. It is shown that the multiblock copolymer adsorbed on a nanoparticle can acquire the structure of a micelle.To better characterize the micelle generated and the structure changes in the nanoparticle-MCP complex, the mass dipole moment of the complex the distance between the center of mass of MCP and the center of the nanoparticle minus the radius of the nanoparticle (DCC), the density profiles of MCP segments around its center of mass and around the nanoparticle, the radius of gyration of the MCP, and the thickness of the micelle around the nanoparticle are determined. It was found that, when structural transition of the complex occurs, the above quantities change dramatically. The present simulation may provide new insights regarding the drug-loaded micelle interacting with a virus represented by a nanoparticle.

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