We propose a novel approach for description of dynamics of nanostructure formation for a system consisting of oppositely charged particles. The combination of numerical solution of analytical Bogolyubov–Born–Green–Kirkwood–Yvon (BBGKY) type equation set with reverse Monte Carlo (RMC) method allows us to overcome difficulties of standard approaches, such as kinetic Monte Carlo or Molecular Dynamics, to describe effects of long-range Coulomb interactions. Moreover, this allows one to study the system dynamics on realistic time and length scales. We applied this method to a simple short-range Lenard–Jones (LJ)-like three- (3D) and two-dimensional (2D) system combining the long-range Coulomb and LJ interactions. As expected, the nanoparticle growth driven by the Ostwald ripening is observed in the former case, while long-range interaction limited self-assembled nanostructures are observed in the latter case.
Example of 3D structure of self-assembled nanoparticles interacting via short-range LJ and long-range Coulomb potentials obtained by improved reverse Monte Carlo simulations.