Monte Carlo simulation of evaporation-driven self-assembly in suspensions of colloidal rods.

The vertical drying of a colloidal film containing rodlike particles was studied by means of kinetic Monte Carlo (MC) simulation. The problem was approached using a two-dimensional square lattice, and the rods were represented as linear k-mers (i.e., particles occupying k adjacent sites). The initial state before drying was produced using a model of random sequential adsorption (RSA) with isotropic orientations of the k-mers (orientation of the k-mers along horizontal x and vertical y directions are equiprobable). In the RSA model, overlapping of the k-mers is forbidden. During the evaporation, an upper interface falls with a linear velocity of u in the vertical direction and the k-mers undergo translation Brownian motion. The MC simulations were run at different initial concentrations, p_{i}, (p_{i}∈[0,p_{j}], where p_{j} is the jamming concentration), lengths of k-mers (k∈[1,12]), and solvent evaporation rates, u. For completely dried films, the spatial distributions of k-mers and their electrical conductivities in both x and y directions were examined. Significant evaporation-driven self-assembly and orientation stratification of the k-mers oriented along the x and y directions were observed. The extent of stratification increased with increasing value of k. The anisotropy of the electrical conductivity of the film can be finely regulated by changes in the values of p_{i}, k, and u.