Biomolecule-Directed Assembly of Nanoscale Building Blocks Studied via Lattice Monte Carlo Simulation

We perform lattice Monte Carlo simulations to study the assembly of functionalized inorganic nanoscale building blocks into ordered structures using recognitive biomolecule linkers. We develop a coarse-grained lattice model for the nanoscale building block (NBB) and the recognitive linkers. Using this model, we explore how the size ratio of NBB diameter to linker length affects the assembly process and influences the structural properties of the resulting aggregates, including the spatial distribution of NBBs and aggregate topology. We find the Smoluchowski theory of diffusion-limited cluster-cluster aggregation can be used to describe the aggregation and for certain size ratios, the rate of aggregation follows classical Smoluchowski kinetics. Our results are applicable to DNA- and protein-mediated assembly of collections of quantum dots and other nanoparticles.