(228b) Molecular Simulation of Amphiphilic Dendrimers

Dendrimers are large, synthetic macromolecules that have regular and highly branched architectures. A dendrimer has a large number of terminal groups that can be functionalized to tune its properties for use in a wide range of applications, including: medicine, surface science, and catalysis. In this talk, we will discuss our recent molecular simulation studies aimed at making fundamental connections between the macroscopically observed solution phase properties of dendrimers and their molecular architecture. We have performed molecular dynamics simulations on model amphiphilic dendrimers to better understand the conformational changes that variations in terminal group type and arrangement impart to the dendrimer. [1] We will present simulation results for a dendrimer in dilute solution, where the interior monomers are solvophobic and the terminal monomers are varied systematically from all solvophobic to all solvophilic. These results will show how the size, shape, and mobility of the dendrimer and its parts change according to the fraction and arrangement of the two types of terminal monomers. We have also performed Brownian dynamics simulations on linear-dendritic block copolymers to demonstrate how dendron architecture and copolymer topology can be manipulated to control the resulting self-assembled morphology in these systems.

[1] N. W. Suek and M. H. Lamm, Macromolecules, in press.