Robust, High-Efficiency, Low-Toxicity Corrosion Inhibitors

The actions of effective corrosion inhibitors are tied to their structures and their electronic properties. While there have been many studies of these relationships, there have been few instances of where the design of new corrosion inhibiting molecules resulting from the models. Furthermore, considerations of the toxicities of any new predicted corrosion inhibitors were not built into the modeling scheme. Recently, through a combination of experimental measurements and model building, TDA has identified a small set of molecular descriptors that are highly effective at both prediction of the efficiency of corrosion inhibition and the molecular toxicities. In the Phase I effort, TDA will expands these models using a larger training set and also build structure-property relationships for diffusion through protective coatings. This will then allow us to computationally screen large numbers of molecules so that we can select a few for in-depth evaluation.