Simulation study of charged nanoparticles confined in a rectangular tube with discrete wall charges

The development of novel nanomaterials has been a subject of intense interest in recent years. An interesting structure among these materials is the so-called "pea pods" (i.e., nanoparticles confined in nanotubes). To facilitate the development and commercialization of these materials, it is important that we have an in-depth understanding of their behavior. The study of confined charged particles is particularly challenging because of the long-ranged nature of electrostatic interaction, and both interparticle and particle-confinement interactions are likely to play a role in determining the system behavior. The primary objective of this study is to develop a better understanding of the behavior of charged nanoparticles in a charged tubular confinement using Monte Carlo simulation, with particular focus on the effect of electrostatic interactions on the structure of the particles. Simulation results have shown that (i) the structuring of confined particles is associated with the asymmetry of the long-ranged interaction and (ii) factors such as confinement geometry and particle charge and size asymmetry can be manipulated to produce different particle structures. The present study represents the first step in an attempt to gain further insight into the behavior of confined nanosystems, with the ultimate objective of exploiting these characteristics, particularly the interactions between the confined particles and their external environment, in developing novel nanomaterials.