Abstract:
The assemblies of faceted nanoparticles exhibit useful optical, catalytic and plasmonic properties due to their sharp edges and flat surfaces. Therefore, the development of fast and accurate potential calculation is crucial for investigating their self-assembly behavior. We recently introduced novel rod-surface discretization approach to derive accurate analytical potentials for describing the orientation-dependent van der Waals interactions between faceted nanoparticles. Here, for the first time we present a Monte Carlo simulation framework which utilizes this analytical vdW potential to rapidly simulate the self-assembly behavior of faceted nanoparticles using nanocubes as an example and compare its results with atomistic and coarse-grained models. Through the implementation of virtual cluster moves in this framework, we mitigate unphysical energy traps and accurately capture size-dependent diffusive behavior. Our findings demonstrate the ability of this approach to simulate nanocube assembly dynamics orders of magnitude faster than atomistic models while yielding morphologies closely resembling those obtained from atomistic simulations, whereas coarse-grained models fail to capture the expected self-assembly behavior and morphology.
