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 nanoinks 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 nanoinks 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.