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Predicting the Performance of Organic Corrosion Inhibitors
Open AccessFeature PaperArticle

Interaction of Model Inhibitor Compounds with Minimalist Cluster Representations of Hydroxyl Terminated Metal Oxide Surfaces

1
DNV GL, 5777 Frantz Rd, Dublin, OH 43017, USA
2
Institute for Corrosion and Multiphase Technology, Ohio University, Athens, OH 45701, USA
3
Corrosion Technology Program, Material Science Center of Excellence, Houston, TX 77087, USA
*
Author to whom correspondence should be addressed.
Metals 2018, 8(2), 81; https://doi.org/10.3390/met8020081
Received: 22 December 2017 / Revised: 9 January 2018 / Accepted: 12 January 2018 / Published: 23 January 2018
(This article belongs to the Special Issue Corrosion Inhibition)
The computational modeling of corrosion inhibitors at the level of molecular interactions has been pursued for decades, and recent developments are allowing increasingly realistic models to be developed for inhibitor–inhibitor, inhibitor–solvent and inhibitor–metal interactions. At the same time, there remains a need for simplistic models to be used for the purpose of screening molecules for proposed inhibitor performance. Herein, we apply a reductionist model for metal surfaces consisting of a metal cation with hydroxide ligands and use quantum chemical modeling to approximate the free energy of adsorption for several imidazoline class candidate corrosion inhibitors. The approximation is made using the binding energy and the partition coefficient. As in some previous work, we consider different methods for incorporating solvent and reference systems for the partition coefficient. We compare the findings from this short study with some previous theoretical work on similar systems. The binding energies for the inhibitors to the metal hydroxide clusters are found to be intermediate to the binding energies calculated in other work for bare metal vs. metal oxide surfaces. The method is applied to copper, iron, aluminum and nickel metal systems. View Full-Text
Keywords: quantum chemistry; adsorption energy; partition coefficient; computational design; corrosion inhibitors quantum chemistry; adsorption energy; partition coefficient; computational design; corrosion inhibitors
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MDPI and ACS Style

Taylor, C.D.; Kurapati, Y.; Mondal, S.K. Interaction of Model Inhibitor Compounds with Minimalist Cluster Representations of Hydroxyl Terminated Metal Oxide Surfaces. Metals 2018, 8, 81.

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