Atomistic Modelling of Aqueous Systems Relevant to the SCWR

Abstract

Atomistic modelling is ideal for the study of corrosion phenomena, particularly at the extreme conditions of the Supercritical Water Cooled Reactor (SCWR). Understanding the behavior of supercritical water and species such as chloride and oxygen is needed for developing a corrosion control strategy. Molecular Dynamics simulations have been employed to study the properties of aqueous systems in nanometer-spaced iron hydroxide surfaces. Atomic density profiles as well as diffusion coefficients and hydration numbers within these surfaces are provided. These surface configurations simulate the environment of proto-cracks in the passivation layer of components in the SCWR.