ABSTRACT
Self-assembly is a highly promising route for constructing new and enhanced nanoparticle-based materials and devices with unique properties. However, fabrication of these nanoscale materials and devices requires knowledge of the processes that occur during self-assembly at the relevant length and time scales. Theory and simulation are useful tools for probing self-assembly in nanoscale systems because they allow access to pertinent length and time scales and enable exploration of the vast parameter space ef ciently and systematically. The development and application of multiscale modeling and simulation techniques are increasingly desirable for investigating assemblies of molecular nanoparticles having various geometries and/or functionalized with appropriate substituents.
