As the interest in molecular-scale devices grows, so does the importance of simulation methods capable of investigating the properties of systems of that size. One method is molecular dynamics (MD). It solves a discretization of Newton’s equation of motion on a system of atoms, treated as point particles, provided the initial configuration, the boundary conditions, and a model of the potentials acting on the atoms. This work focuses on the application of molecular dynamics to study the formation of molecular self-assembled monolayers (SAMs). The purpose is to see whether such technology can contribute to the study of systems of interest in the field of molecular electronics.