View Image: Biomolecule-Directed Assembly of Nanoscale Building Blocks Studied via Lattice Monte Carlo Simulation
Chen, Ting (2005). Biomolecule-Directed Assembly of Nanoscale Building Blocks Studied via Lattice Monte Carlo Simulation. Glotzer group. Depts of Chemical Engineering, Materials Science and Engineering, Macromolecular Science, and Physics,University of Michigan.
Simulation Software: Glotzer Group Code The simulations were executed using bond fluctuation Monte Carlo method on a lattice Model. A NBB is modeled as a cube occupying d*d*d
lattice vertices and having a reactive site on the center of each of its six faces. A linker is modeled as a series of L connected monomers, where each monomer occupies 2*2*2 lattice vertices. The
reactive sites on half of the NBBs are designated as A sites and the reactive sites on the remaining NBBs are designated as B sites. To mimic the complementary nature of the interactions in the
DNA-directed self-assembly of nanoparticles, one end of a linker is designated as an A' monomer and the other end of the linker is designated as a B' monomer. Strong interactions with
epsilon/kT = -100 occur when reactive site A meets monomer A' or reactive site B meets monomer B'. 1000 NBBs of size d and 3000 linkers of length L are randomly placed on a cubic lattice at
a volume fraction of 0.01. The systems start from a random state under athermal situation. After that, the interactions between NBBs and linkers were turned on and the systems were run for about 50
million Monte Carlo steps. Fractal-like aggregates were found and the aggregation processes can be described by Smoluchowski theory under certain conditions.