Evaluating the Potential of Ataluren as X80 Steel Corrosion Inhibitor in Acid Wash Solution: An Experimental and Computational Intelligence Approach
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Corrosion inhibition performance of Ataluren (ATA) on X80 steel in oilfield acid wash solution was inves- tigated using a combination of experimental and computational techniques. Corrosion rates were quantified using weight loss analysis and electrochemical methods. Surface morphology and protection mechanisms were examined using spectroscopic and microscopic tools. Quantum chemical calculations and molecular dynamics simulations were performed to evaluate solvation, adsorption behavior, and binding affinity of ATA molecules at the steel interface. Experimental results demonstrated significant reductions of corro- sion rates across various ATA concentrations, achieving inhibition efficiencies of 96.2%, 95.6%, and 96.3% as determined by impedance, polarization and weight loss measurements, respectively, while Monte Carlo simulations supported an inhibition efficiency of 76.1%. Analysis of Fukui indices, Mulliken charge distributions and interaction energies in both gas and aqueous phases, along with EDAX data, indicated that corrosion inhibition was primarily driven by spontaneous exothermic chemisorption involving N and O functionalities in ATA interacting with Fe d-orbitals. This adsorption led to formation of a protective ATA monolayer that significantly reduced surface roughness, as confirmed by SEM. These findings estab- lish ATA as a highly effective corrosion inhibitor for X80 steel under investigated conditions.
Abstract
Corrosion inhibition performance of Ataluren (ATA) on X80 steel in oilfield acid wash solution was inves- tigated using a combination of experimental and computational techniques. Corrosion rates were quantified using weight loss analysis and electrochemical methods. Surface morphology and protection mechanisms were examined using spectroscopic and microscopic tools. Quantum chemical calculations and molecular dynamics simulations were performed to evaluate solvation, adsorption behavior, and binding affinity of ATA molecules at the steel interface. Experimental results demonstrated significant reductions of corro- sion rates across various ATA concentrations, achieving inhibition efficiencies of 96.2%, 95.6%, and 96.3% as determined by impedance, polarization and weight loss measurements, respectively, while Monte Carlo simulations supported an inhibition efficiency of 76.1%. Analysis of Fukui indices, Mulliken charge distributions and interaction energies in both gas and aqueous phases, along with EDAX data, indicated that corrosion inhibition was primarily driven by spontaneous exothermic chemisorption involving N and O functionalities in ATA interacting with Fe d-orbitals. This adsorption led to formation of a protective ATA monolayer that significantly reduced surface roughness, as confirmed by SEM. These findings estab- lish ATA as a highly effective corrosion inhibitor for X80 steel under investigated conditions.