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Related Concept Videos

Corrosion02:49

Corrosion

23.9K
The degradation of metals due to natural electrochemical processes is known as corrosion. Rust formation on iron, tarnishing of silver, and the blue-green patina that develops on copper are examples of corrosion. Corrosion involves the oxidation of metals. Sometimes it is protective, such as the oxidation of copper or aluminum, wherein a protective layer of metal oxide or its derivatives forms on the surface, protecting the underlying metal from further oxidation. In other cases, corrosion is...
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Controlled-Potential Coulometry: Electrolytic Methods01:17

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Controlled-potential coulometry, also known as potentiostatic coulometry, employs a three-electrode system in which the working electrode's potential is precisely regulated using a potentiostat. Platinum working electrodes are utilized for positive potentials, while mercury pool electrodes are favored for extremely negative potentials. The platinum counter electrode is separated from the analyte using a membrane or salt bridge to avoid interference in the analysis.
The chosen potential...
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Updated: Jun 15, 2025

Metal Corrosion and the Efficiency of Corrosion Inhibitors in Less Conductive Media
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Metal Corrosion and the Efficiency of Corrosion Inhibitors in Less Conductive Media

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A Quantum Computational Method for Corrosion Inhibition.

Naman Jain1, Rosa Di Felice2,3

  • 1Ming Hsieh Department of Electrical and Computer Engineering, Viterbi School of Engineering, and Department of Physics and Astronomy, Dana and David Dornsife College of Letters, Arts and Sciences, University of Southern California, Los Angeles, California 90089, United States.

Journal of Chemical Theory and Computation
|May 28, 2025
PubMed
Summary
This summary is machine-generated.

We developed a hybrid computational method to calculate how benzotriazole molecules adsorb onto aluminum alloy surfaces, aiding the transport industry in corrosion prevention. This approach combines classical and quantum computing for accurate energy determination.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Quantum computing

Background:

  • Corrosion is a significant problem in the transport industry, particularly for aluminum alloys.
  • Understanding molecular adsorption is key to developing effective corrosion inhibitors.
  • Benzotriazole is a molecule of interest for its potential corrosion inhibition properties.

Purpose of the Study:

  • To present a hybrid classical-quantum computational pipeline for determining adsorption energies.
  • To investigate the adsorption of benzotriazole on an aluminum alloy surface.
  • To provide a generalizable protocol for various molecular adsorbates and surfaces.

Main Methods:

  • Utilized mean-field electronic structure calculations.
  • Employed embedding theories for accurate energy calculations.
  • Incorporated quantum algorithms, specifically the variational quantum eigensolver, for ground-state energy estimation.

Main Results:

  • Successfully determined adsorption energies of benzotriazole on an aluminum alloy.
  • Demonstrated the feasibility of a hybrid computational approach for surface chemistry.
  • Validated the selection of molecular adsorbates and substrate alloys using databases.

Conclusions:

  • The developed hybrid pipeline offers a robust method for studying adsorption phenomena.
  • This approach can be extended to diverse molecular-adsorbate and surface combinations.
  • The method is applicable to both ground-state and excited-state energy calculations relevant to chemical reactions.