Computer simulation of nanoparticles formation, moving, interaction and self-organization

Abstract

The method for calculating the moving, interaction and self organization of nanoparticles is offered. The method is based on the potential built up with the help of the approximation of the numerical calculation results using the method of molecular dynamics of the pair wise static interaction of nanoparticles. With the potential of the pair wise interaction of the nanoparticles, which takes into account forces and moments of forces, the method for calculating the ordering and self-organizing processes, has been developed. The numeric simulation by the methods of molecular mechanics and dynamics were used for investigating the regularities of the amorphous phase formation and the nucleation and spread of the crystalline or hypo crystalline phases over the entire nanoparticle volume depending on the process parameters, nanoparticles sizes and thermodynamic conditions of the ambient. © 2007 IOP Publishing Ltd.