(408e) Coarse-Graining A Realistic Molecular Model Of Linear-Dendritic Block Copolymers For The Simulation Of Self-Assembly

A rich variety of block copolymers that combine linear polymers and dendrons are being synthesized to create novel building blocks for assembling nanostructured materials, such as drug delivery vehicles, molecular scaffolds, and chemical sensors. The inclusion of dendritic moieties gives the resulting linear-dendritic block copolymers the combined advantages of low molecular weight surfactants and higher molecular weight amphiphilic block copolymers. We are coarse-graining a chemically relevant model to bridge the gap between published experimental results [1,2] and our previous simulations using a physical model [3]. Our physical model correctly predicts that critical micelle concentration (CMC) increases with the generation of the dendron block. Our goal is to produce a realistic molecular model that can quantitatively predict the CMC and micelle number observed in experiments. This realistic model will be used to design a linear-dendritic block copolymer architecture that maximizes the drug loading capacity while minimizing the CMC.

[1] P.M. Nguyen, P.T. Hammond, Langmuir , 2006, 22, 7825.

[2] J.C.M. van Hest, D.A.P. Delnoye, M.W.P.L. Baars, M.H.P. van Genderen, E.W. Meijer, Science, 1995, 268, 1592.

[3] N.W. Suek and M.H. Lamm, in preparation.