Authors: J.B. Hooper, D. Bedrov, G.D. Smith, H. Kim
Affilation: University of Utah, United States
Pages: 240 - 243
Keywords: simulation, quantum dot, functionalization, gold, nanocluster
Utilizing state-of-the-art molecular dynamics simulation techniques, we have developed a methodology for determining the gross functionalization parameters required to promote formation of small, compact, and stable nanoparticle clusters in aqueous solutions. The ultimate goal of the formation of these stabilized clusters is to provide a stable base quantum dot which will be easily detectable with low energy (near-visible and visible) spectroscopic techniques, yet remain viable to the addition of a wide variety of functional groups for sensing of a variety of potentially interesting analytes. Initial inquiry is made into the self-assembly of these systems through a series of such coarse-grained simulations over which the average size of the clusters is tracked. The star polymer morphology can then be further iterated in order to tune the gold nanoparticle cluster size and size distribution through balancing the effective gold/gold and gold/polymer interactions with the repulsive excluded volume effects brought about by the steric crowding imparted by the star. In addition to the effects of morphology, easily implemented changes to the polymer interactions can be utilized to provide qualitative data about the way in which the hydrophilicity of the functionalizing star polymer affects the overall stability, growth, and size of the nanoclusters.