Enhancement corrosion resistance of (γ-glycidyloxypropyl)-silsesquioxane-titanium dioxide films and its validation by gas molecule diffusion coefficients using molecular dynamics (MD) simulation

Haiyan Wang, Li Liu, Yudong Huang, Di Wang, Lijiang Hu, Douglas A Loy

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Based on silsesquioxanes (SSO) derived from the hydrolytic condensation of (γ-glycidyloxypropyl)trimethoxysilane (GPMS) and titanium tetrabutoxide (TTB), hybrid films on aluminum alloy (AA), film-GPMS-SSO (f-GS) and f-GS-TTBi% (f-GSTT5%-25%, i = 5, 10, 15, 20 and 25 wt%), were prepared and tested by electrochemical measurements with typical potentiodynamic polarization curves. The Icorr values of the samples were significantly lower, comparing with the Icorr values of the f-GS, AA and f-GS modified tetraethoxysilane (TEOS) in the previous study, which implies that the TTB5%-25% (TiO2) additions in the coatings indeed enhance the electrochemical corrosion resistance. Correlations between the film structures and anticorrosion properties were discussed. To validate the corresponding anticorrosion experiment results, different 3D-amorphous cubic unit cells were employed as models to investigate the self-diffusion coefficient (SDC) for SO2, NO2 and H2O molecules by molecular dynamics (MD) simulation. All of the SDCs calculated for SO2, NO2 and H2O diffusing in f-GSTT5%-25% cells were less than the SDCs in f-GS. These results validated the corresponding anticorrosion experiment results.

Original languageEnglish (US)
Pages (from-to)300-310
Number of pages11
JournalPolymers
Volume6
Issue number1
DOIs
StatePublished - 2014

Fingerprint

Titanium dioxide
Corrosion resistance
Molecular dynamics
Gases
Molecules
Computer simulation
Aluminum alloys
Electrochemical corrosion
Potentiodynamic polarization
titanium dioxide
Condensation
Titanium
Experiments
Coatings
Polymers

Keywords

  • Anticorrosion
  • Molecule dynamics simulation
  • Silsesquioxane film
  • Titanium

ASJC Scopus subject areas

  • Polymers and Plastics
  • Chemistry(all)

Cite this

Enhancement corrosion resistance of (γ-glycidyloxypropyl)-silsesquioxane-titanium dioxide films and its validation by gas molecule diffusion coefficients using molecular dynamics (MD) simulation. / Wang, Haiyan; Liu, Li; Huang, Yudong; Wang, Di; Hu, Lijiang; Loy, Douglas A.

In: Polymers, Vol. 6, No. 1, 2014, p. 300-310.

Research output: Contribution to journalArticle

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abstract = "Based on silsesquioxanes (SSO) derived from the hydrolytic condensation of (γ-glycidyloxypropyl)trimethoxysilane (GPMS) and titanium tetrabutoxide (TTB), hybrid films on aluminum alloy (AA), film-GPMS-SSO (f-GS) and f-GS-TTBi{\%} (f-GSTT5{\%}-25{\%}, i = 5, 10, 15, 20 and 25 wt{\%}), were prepared and tested by electrochemical measurements with typical potentiodynamic polarization curves. The Icorr values of the samples were significantly lower, comparing with the Icorr values of the f-GS, AA and f-GS modified tetraethoxysilane (TEOS) in the previous study, which implies that the TTB5{\%}-25{\%} (TiO2) additions in the coatings indeed enhance the electrochemical corrosion resistance. Correlations between the film structures and anticorrosion properties were discussed. To validate the corresponding anticorrosion experiment results, different 3D-amorphous cubic unit cells were employed as models to investigate the self-diffusion coefficient (SDC) for SO2, NO2 and H2O molecules by molecular dynamics (MD) simulation. All of the SDCs calculated for SO2, NO2 and H2O diffusing in f-GSTT5{\%}-25{\%} cells were less than the SDCs in f-GS. These results validated the corresponding anticorrosion experiment results.",
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AU - Wang, Di

AU - Hu, Lijiang

AU - Loy, Douglas A

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AB - Based on silsesquioxanes (SSO) derived from the hydrolytic condensation of (γ-glycidyloxypropyl)trimethoxysilane (GPMS) and titanium tetrabutoxide (TTB), hybrid films on aluminum alloy (AA), film-GPMS-SSO (f-GS) and f-GS-TTBi% (f-GSTT5%-25%, i = 5, 10, 15, 20 and 25 wt%), were prepared and tested by electrochemical measurements with typical potentiodynamic polarization curves. The Icorr values of the samples were significantly lower, comparing with the Icorr values of the f-GS, AA and f-GS modified tetraethoxysilane (TEOS) in the previous study, which implies that the TTB5%-25% (TiO2) additions in the coatings indeed enhance the electrochemical corrosion resistance. Correlations between the film structures and anticorrosion properties were discussed. To validate the corresponding anticorrosion experiment results, different 3D-amorphous cubic unit cells were employed as models to investigate the self-diffusion coefficient (SDC) for SO2, NO2 and H2O molecules by molecular dynamics (MD) simulation. All of the SDCs calculated for SO2, NO2 and H2O diffusing in f-GSTT5%-25% cells were less than the SDCs in f-GS. These results validated the corresponding anticorrosion experiment results.

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