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 center particle, three middle particles, and three end particles. We are interested in both the static as well as the dynamic 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 In order to understand the dynamic behavior of the system, we are employing dynamic mean-field (DMF) simulations.² DMF searches for the minimum free energy and uses a Monte Carlo approach to describe the dynamics of the system.

     The importance of temperature, concentration and binding interactions is studied by considering two different systems of particles in which the middle particle, linking the center and end particles is 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.

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

2. Witman J. E.; Wang Z. G. J. Phys. Chem. B, 2006, 110 (12), 6312.