Solvent Effects in Nanocrystal Self-Assembly

Materials which are composed of long-range, ordered nanocrystals exhibit many potentially revolutionary properties as compared with traditional materials. There is much to be learned about the dynamics associated with the assembly of these materials. We have previously characterized the equilibrium configuration of arrangements of highly symmetric nanocrystal clusters, and we seek now to determine solvent effects during the process of assembly via computer simulation. We have simulated the process of solvent evaporation using HOOMD and HOODLT and have found that the preferred orientation of the nanocrystals is on the boundary of the liquid solvent. As solvent is evaporated, the nanocrystals are forced to move closer together until the solvent is evaporated out completely, leaving behind nanocrystals in ordered structures.