A Multiphysics Perspective on Mechanistic Models for Chemical Corrosion Inhibitor Performance

Abstract

The emergence of multiphysics modeling tools that span molecular interactions, solid-state physics, and materials microstructure through to thermodynamics, fluid mechanics and electrochemical kinetics provides new opportunities for the construction of predictive modeling tools for corrosion science and engineering. One particular field in which models have been actively developed from the atomistic to macroscopic levels includes the problem of the prediction of performance and the molecular design of chemical corrosion inhibitors. Herein we provide a concise review of these historical and contemporary approaches. Afterwards, a general outline for a multiphysics model is presented for the prediction of corrosion inhibitor efficiency (i.e. % reduction in corrosion rate) as a function of environment, material, inhibitor concentration, and the molecular identity of the inhibitor. Applications to experimental design and analysis, lifetime prediction and inhibitor design are then discussed.