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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 Fe 3+, H 2 O, OH, and OI. These calculations are used to determine the MS force field for molecular dynamics simulations.
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Ramachandran et al. (1997) studied this question.
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