Simulação computacional de estruturas de nanodiamantes

Abstract

Nanodiamonds are studied in several application areas since their stable characteristics and remarkable physical/mechanical properties have made them an excellent material from the technological point of view. The purpose of this work is to present a solution which allows the simulation of nanodiamonds of different sizes, in a computer cluster. For that, a graphical application was developed to create and to manage the simulation’s execution. Those are carried out by the molecular dynamics method, using AIREBO (Adaptative Intermolecular Reactive Empirical Bond Order potential) and ReaxFFC−2013 (Reactive Force Field). The simulations were performed using tools developed in Python language, under the open-source software license. The main software used was ASE (Atomic Simulation Environment), LAMMPS (Large Scale Atomic/Molecular Massively Parallel Simulation) and OVITO (Open Visualization Tool). In order to facilitate the visualization of the results, scripts were developed to generate plots of temperature, total energy, potential energy and kinetic energy versus execution time. To evaluate the structural changes occurred during the simulation, resources were created that allows to visualizing the hybridizations changes during the simulation (sic).