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Polymers 2014, 6(2), 300-310; doi:10.3390/polym6020300

Enhancement Corrosion Resistance of (γ-Glycidyloxypropyl)-Silsesquioxane-Titanium Dioxide Films and Its Validation by Gas Molecule Diffusion Coefficients Using Molecular Dynamics (MD) Simulation

1,*  and 3
1 School of Science, School of Chemical Engineering; Harbin Institute of Technology, Harbin 150001, China 2 Material Science and Engineering College, Northeast Forestry University, Harbin 150040, China 3 Department of Materials Science and Engineering, The University of Arizona, Tucson, AZ 85721, USA
* Author to whom correspondence should be addressed.
Received: 28 November 2013 / Revised: 17 January 2014 / Accepted: 20 January 2014 / Published: 27 January 2014
(This article belongs to the Special Issue Polymer Colloids)
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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.
Keywords: silsesquioxane film; titanium; anticorrosion; molecule dynamics simulation silsesquioxane film; titanium; anticorrosion; molecule dynamics simulation
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Wang, H.; Liu, L.; Huang, Y.; Wang, D.; Hu, L.; Loy, D.A. Enhancement Corrosion Resistance of (γ-Glycidyloxypropyl)-Silsesquioxane-Titanium Dioxide Films and Its Validation by Gas Molecule Diffusion Coefficients Using Molecular Dynamics (MD) Simulation. Polymers 2014, 6, 300-310.

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