Modeling Corrosion, Atom by Atom

摘要

This article presents several examples of the use of atomistic simulations to confirm or deny key hypotheses associated with potential corrosion mechanisms. First, it is shown how the computation of properties of molecular systems can provide some insight as to their overall properties. An example from the field of molecular design of corrosion inhibitors is presented to reinforce this concept. Second, it is shown how how periodic boundary conditions can be applied to simulate the chemisorption of environmental species, such as chloride, hydroxide and ammonia, on to semi-infinite metallic surfaces. Third, it is shown how this technique can also be applied to simulate the structure and properties of the metal/oxide interface. Finally, an illustration is provided of how atomistic methods are being used to begin to simulate the challenging topic of modeling the non-equilibrium states associated with material dissolution.