Reactive molecular dynamics study of chloride ion interaction with copper oxide surfaces in aqueous media

Byoungseon Jeon, Subramanian K.R.S. Sankaranarayanan, Adri C.T. Van Duin, Shriram Ramanathan

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

Using reactive force-field (ReaxFF) and molecular dynamics simulation, we study atomistic scale chloride ion adsorption and transport through copper oxide thin films under aqueous conditions. The surface condition of passive oxide film plays a key role in chloride ion adsorption and facilitates initial adsorption when surface corrosion resistance is low. Using implemented surface defects, the structural evolution of the copper oxide film from thinning to breakdown is investigated. In addition to chemical thinning of passive film, extended defects in the metal substrate are observed, at high concentration of adsorbed chloride ions. The initial stage of breakdown is associated with rapid depletion of adjacent chloride ions, which creates a locally deficient environment of chloride ions in the solution. The dissolved copper cations gain higher charge upon interaction with chloride ions. Owing to the increased Coulomb interactions resulted from dissolved copper ions and locally low density of chloride ions, far-field chloride ions would diffuse into the local corrosion sites, thereby promoting further corrosion.

Original languageEnglish (US)
Pages (from-to)1225-1232
Number of pages8
JournalACS Applied Materials and Interfaces
Volume4
Issue number3
DOIs
StatePublished - Mar 28 2012

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Copper oxides
Molecular dynamics
Chlorides
Ions
Oxide films
Adsorption
Copper
Corrosion
Surface defects
Coulomb interactions
Corrosion resistance
Cations
Positive ions
Metals
Thin films
Defects
Computer simulation
Substrates

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Cite this

Jeon, Byoungseon ; Sankaranarayanan, Subramanian K.R.S. ; Van Duin, Adri C.T. ; Ramanathan, Shriram. / Reactive molecular dynamics study of chloride ion interaction with copper oxide surfaces in aqueous media. In: ACS Applied Materials and Interfaces. 2012 ; Vol. 4, No. 3. pp. 1225-1232.
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Reactive molecular dynamics study of chloride ion interaction with copper oxide surfaces in aqueous media. / Jeon, Byoungseon; Sankaranarayanan, Subramanian K.R.S.; Van Duin, Adri C.T.; Ramanathan, Shriram.

In: ACS Applied Materials and Interfaces, Vol. 4, No. 3, 28.03.2012, p. 1225-1232.

Research output: Contribution to journalArticle

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T1 - Reactive molecular dynamics study of chloride ion interaction with copper oxide surfaces in aqueous media

AU - Jeon, Byoungseon

AU - Sankaranarayanan, Subramanian K.R.S.

AU - Van Duin, Adri C.T.

AU - Ramanathan, Shriram

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AB - Using reactive force-field (ReaxFF) and molecular dynamics simulation, we study atomistic scale chloride ion adsorption and transport through copper oxide thin films under aqueous conditions. The surface condition of passive oxide film plays a key role in chloride ion adsorption and facilitates initial adsorption when surface corrosion resistance is low. Using implemented surface defects, the structural evolution of the copper oxide film from thinning to breakdown is investigated. In addition to chemical thinning of passive film, extended defects in the metal substrate are observed, at high concentration of adsorbed chloride ions. The initial stage of breakdown is associated with rapid depletion of adjacent chloride ions, which creates a locally deficient environment of chloride ions in the solution. The dissolved copper cations gain higher charge upon interaction with chloride ions. Owing to the increased Coulomb interactions resulted from dissolved copper ions and locally low density of chloride ions, far-field chloride ions would diffuse into the local corrosion sites, thereby promoting further corrosion.

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