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A Molecular Dynamics Approach to Understand Adsorption and Self-Assembly of Corrosion Inhibitors on Metal Surface

The use of organic corrosion inhibitors is an effective way of impeding internal corrosion of low alloy carbon steel pipelines in oil industries. Although being widely used the actual inhibition mechanism of these molecules is not clearly understood. In this work we have employed Molecular Dynamics simulations to understand the aggregation and adsorption behavior of organic corrosion inhibitors in aqueous medium. Near the metal-water interface different states of inhibitors such as micellar state adsorbed state Self-assembled monolayer state are in dynamic equilibrium with each other. The goal of this research is to determine free energy of each of these states.Using molecular simulations we have determined relative free energies of different states in which the inhibitor molecules may exist near metal water interfaces. Our free energy calculations show that micelles experience a long-range repulsion from the metal surface. There exists a free energy barrier for adsorption of micelles but no such barrier for un-aggregated inhibitors. In the SAM state presence of water molecules is noticed in between the inhibitors.

Product Number: 51319-12953-SG
Author: Himanshu Singh
Publication Date: 2019
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