Efficient Monte Carlo Simulation of Faceted Nanoparticles Using Analytical Interaction Potentials.

Understanding how energetic interactions between faceted nanoparticles (NPs) drive their self-assembly into higher-order architectures is critical for controlling various properties of NP assemblies. Here, we integrate analytical potentials that capture orientation-dependent van der Waals interactions into a Monte Carlo simulation framework for fast and accurate modeling of NP self-assembly. By implementing virtual cluster moves in the framework, we overcome sampling limitations and account for size-dependent diffusion of clusters. Simulations using the analytical potentials are orders of magnitude faster than atomistic and coarse-grained models while producing correct assembly morphologies. Phase behavior calculations of faceted NPs with weak and strong interparticle attractions show that attraction enhances ordering and shifts isotropic-to-semiordered transitions to lower volume fractions, while semiordered-to-crystalline transitions remain largely entropy driven. Overall, this work highlights the importance of enthalpic interactions and the advantages of using analytical potentials for efficient simulations of faceted NPs.

Duke Scholars

Author Safak Callioglu  

Author Gaurav Arya Thomas Lord Department of Mechanical Engineering and Materia ...