Identification of Synergistic Interactions in Green Corrosion Inhibitor Mixtures by Molecular Modeling Available to Purchase

The composition of corrosion inhibitors used in the oil and gas industry is predominantly based on multiple components. It is highly desired that all components present in a corrosion inhibitor will interact synergistically. Synergistic corrosion inhibitor mixtures will improve performance and reduce the minimum effective inhibitor concentration, which is key particularly for subsea applications. Additionally, subsea applications in the North Sea, the Norwegian shelf, and other areas of the world require corrosion inhibitors to follow strict environmental regulations. In this work, the application of molecular modeling using the frontiers orbitals matching principle for the screening and selection of prospective green multicomponent corrosion inhibitors is reported. The introduction of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies of the complex in addition to the HOMO/LUMO energies of the single components when using the frontier orbitals matching principle allowed for a consistent explanation of the synergistic effects found thus suggesting that the modified approach can be a useful tool for the prediction of synergistic effects.