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Title: Molecular Dynamics Study of Interaction Between Corrosion Inhibitors, Nanoparticles, and Other Minerals in Hydrated Cement
Accession Number: 01157615
Record Type: Component
Record URL: Availability: Transportation Research Board Business Office 500 Fifth Street, NW Find a library where document is available Abstract: How NaNO2 corrosion inhibitors and water molecules interact with nanoparticles and other minerals in hydrated cement is investigated at the nanoscale, with a focus on the dynamic behavior of inhibitors in the pore solution at different length and timescales. Representative minerals in hydrated cement (ettringite, Friedel’s salt, jennite, kuzelite, portlandite, and tobermorite) and nanoparticles (Al2O3, Fe2O3, SiO2, and TiO2) are computationally studied. The parameters for potential functions of NO2 ion necessary to describe interactions are evaluated from inverse parameterization. The focus is on the structure of nanoparticles, minerals, and water molecules near the solution–solid interface. Information on interactions of aqueous species with their surroundings is retrieved by molecular dynamics simulations, which provide insight into dynamic behaviors around the solution–solid interfaces. Further analysis reveals that the solid surfaces have a strong effect on the dynamic behaviors of corrosion inhibitors.
Monograph Title: Monograph Accession #: 01157601
Report/Paper Numbers: NANO10-0033
Language: English
Authors: Liu, YajunShi, XianmingPagination: pp 58-66
Publication Date: 2010
ISBN: 9780309142779
Media Type: Print
Features: Figures
(8)
; References
(42)
; Tables
(5)
TRT Terms: Uncontrolled Terms: Subject Areas: Materials; I32: Concrete
Files: TRIS, TRB, ATRI
Created Date: May 27 2010 9:28AM
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