Computer simulation of carbon nanostructures

Abstract

In the work we develop programs for computation of the system of atoms at every step and visualization of that data, also we research of thermodynamic properties and conditions of formation of different carbon nanostructures, try to predict existence of new materials. Nowadays we have two separate programs: one for computation and one for visualization. We continue to collect statistical data, investigate behavior of the system under different conditions. Also we go to the parallelization of the algorithms using MPI in order to work with large quantity of atoms with less time of computation.