Nanostructured Materials

Abstract

Nanoscale molecular objects, such as atomic clusters, nanoparticles, proteins, DNA fragments etc., provide a possibility to construct new types of materials, the so-called nanostructured materials, thin films, surface coatings with structure and functionality determined by the properties of the constituent molecular building blocks. MBN Explorer allows one to simulate a wide spectrum of nanostructured materials and to study their properties. Examples of nanostructured materials that can be studied with MBN Explorer include: metals, metal nanoparticle crystals, nanocarbon (nanosilicon) based nanostructured materials and many more. MBN Explorer provides tools based on the kinetic Monte Carlo algorithm to simulate multiscale phenomena in complex MBN systems. These tools allow one to model kinetic behaviour of various MBN systems far beyond the time and spatial limits of the conventional molecular dynamics simulations (e.g. on the meso- and the larger spatial scales and the time scales stretching to seconds, minutes and hours). Essential is that the kinetic parameters for these models can be justified by performing molecular dynamics simulations of the characteristic processes for the smaller elements of the entire system and the shorter time scales. This methodology can be applied for the simulation and investigation of a variety of complex multiscale dynamical processes, for instance, for the analysis of surface pattern formation (e.g. nanofractals, droplets etc.) in the course of nanoparticle, atomic or molecule deposition, for the self-assembly and growth processes (e.g. nanowires, nanotubes), for the radiation damage analysis and for many more.