Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters

The oleic imidazoline (OI) class of molecules is used extensively for corrosion inhibitor oil field pipeline applications. However, there is no model for understanding how they work. As a first step in elucidating this mechanism we carried out quantum mechanical calculations on clusters involving Fe3+, H2O, OH, and OI. These calculations are used to determine the MS force field for molecular dynamics simulations.