(179h) Reactive Force Field Parametrizations to Examine Atomic Scale Processes on Stainless Steel in Chloride Environments

An atomic scale and quantitative mechanistic understanding of how chloride affects corrosion on stainless steel remains elusive. To gain insights into the fundamental thermodynamics, kinetics, and dynamics of atomic scale corrosion processes on stainless steels, we are developing reactive force field (ReaxFF) parameters for Fe-Cr-O-Cl-H systems. This work will discuss our training procedures for developing ReaxFF models that sufficiently capture observable mechanical properties and atomic scale chemical reaction mechanisms that will be validated based on experiment and Kohn-Sham Density Functional Theory calculations from the literature and ourselves. Progress toward modeling chloride adsorption and diffusion as well as oxygen reduction reactions will be presented.