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 Scopus citations


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
Issue number1
StatePublished - Feb 21 2014



  • Anticorrosion
  • Molecule dynamics simulation
  • Silsesquioxane film
  • Titanium

ASJC Scopus subject areas

  • Chemistry(all)
  • Polymers and Plastics

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