Pedro Enrique Monforte; Toseli De Farias Matos; Adriana Da Cunha Rocha.
Resumo: The application of simulation methods in sciences has been a powerful tool for the solution of problems of varying degrees of complexity. Among the different simulation techniques applied to the field of engineering, molecular dynamics simulation features a prominent position. It consists of a set of computational techniques that calculate physical properties of atomic or molecular systems derived from the motion of atoms and molecules, i.e. from simulations of the dynamic evolution of the systems. This work applied the basic methodology of molecular dynamics for modeling two fundamental processes in materials science: solid state diffusion and adsorption of a gas in air metallic interface. The challenge was to reach compatibility between the modeling parameters and the nature of the phenomena itself, in order to accurately reproduce the experimental results reported in the literature. The calculated values for the diffusion in the solid state were close to those listed in the literature and the calculated values of potential energy presented the behavior commonly expected for the adsorption process, indicating the feasibility of molecular dynamics simulation for such phenomena.
