(149f) Modeling Self-Assembly of Anisotropic Particles for Nanoscale Structures

     Inducing directionality in nanoscale building blocks has great potential, in present day ‘bottom-up' self-assembly approaches for generation of supramolecular entities. It is of great importance to develop a predictive theory for self-assembly of anisotropic nanoparticles into desired target structures. The theoretical model should be able to predict different parameters, such as binding energy, concentration of particles, and temperature required during the assembly of a specific target structure.

     We have chosen a specific T-shaped target structure as our model system, which is comprised of seven particles, i.e., one three-patch particle, three two-patch particles, and three sigle-patch particles. We are interested in the static picture of the self-assembly process. In the static model the concept of free energy minima from density functional theory (DFT) with the Ising lattice model is used for simulations to obtain the equilibrium density distributions of anisotropic particles.¹ The importance of temperature, concentration and binding interactions is studied by considering two different systems of particles in which the two-patch particles, linking the three-patch and single-patch particles are modified either (i) symmetrically or (ii) asymmetrically. We will present theoretical results that show that these two cases require different parameter sets in order to assemble the desired T-shaped structure. Preliminary data on the effect of inclusion of dynamics in the calculations will be presented.

1. Aranovich G. L.; Donohue M. D. J. Chem. Phys. 2002, 116 (16), 7255.