Computational Monolayer for Tertiary Nanoparticles Using Supercomputer

Abstract

Computer simulation is a practical approach for the accurate study of nanosized materials. In order to produce conductive nano-inks for microelectrodes, we need to simulate different nanoparticles (NPs)’ arrangements to maximize their packing. Even though modeling can be performed on desktop computers using binary packing, this is a time consuming process that may not provide optimal results for practical applications. In this study, we developed a simulation program for a supercomputer to obtain precise results from tertiary packing while reducing the simulation time. The simulation of nanoparticles' packing consists of three different sized particles resulting in a high packing factor of 93.44%. Therefore, the optimal sizes and volumes of particles required for nano-inks with various viscosities can be predetermined. Furthermore, a wide range of applications can be derived such as finding ideal ratios of particles or inks for different mixtures.