Nanostructures Failures and Fully Atomistic Molecular Dynamics Simulations

Nowadays, the concern about the limitations of space and natural resources has driven the motivation for the development of increasingly smaller, more efficient, and energy-saving electromechanical devices. Since the revolution of “microchips”, during the second half of the twentieth century, besides the production of microcomputers, it has been possible to develop new technologies in the areas of mechanization, transportation, telecommunications, among others. However, much room for significant improvements in factors as shorter computational processing time, lower energy consumption in the same kind of work, more efficiency in energy storage, more reliable sensors, and better miniaturization of electronic devices. In particular, nanotechnology based on carbon has received continuous attention in the world’s scientific scenario. The riches found in different physical properties of the nanostructures as, carbon nanotubes (CNTs), graphene, and other exotic allotropic forms deriving from carbon. Thus, through classical molecular dynamics (CMD) methods with the use of reactive interatomic potentials reactive force field (ReaxFF), the scientific research conducted through this chapter aims to study the nanostructural, dynamic and elastic properties of nanostructured systems such as graphene single layer and conventional carbon nanotube (CNTs).