467701 Design of Corrosion Inhibitors in Concrete Pore Solution: Modelling and Experimentation
Previously, CAMD has been used for designing chemical admixtures: shrinkage-reducing admixtures (SRAs) (Kayello HM). For SRAs the property of interest is the surface tension of compounds in aqueous solutions as this relates to the shrinkage in concrete. Five new compounds were identified, which performed similar to the commercial admixtures but had different chemical functionalities and better strength development.
Our property of interest in this work is corrosion inhibition efficiency (Soylev) and this tells us the percent that a compound inhibits the degradation of the carbon steel in a concrete pore solution. Our training set consists of ten commonly used and commercially available corrosion inhibitor compounds. We run electrochemical impendence spectroscopy (EIS) and poteniodynamic cyclic polarization for our concrete pore solution loaded with the different corrosion inhibitors to determine their respective efficiencies. Then we apply our CAMD algorithm to identify and, ultimately, confirm new corrosion inhibitors. References
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Faulon, J.L.,Churchwell,C.J.,& Visco,D.P.,Jr. "The signature molecular descriptor.2.Enumerating molecules from their extended valence sequences." Journal of Chemical Information and Computer Sciences (2003): 721-734.
Kayello HM, Tadisina, NKR, Shlonimskaya N, Biernacki JJ, Visco DP. "Application of Computer-Aided Molecular Design (CAMD) Using the Signature Molecular Descriptor-Part 1. Identification of Surface Tension Reducing Agents and the Search for Shrinkage Reducing Admixtures." Jornal of the American Ceramic Society (2013): 1-13.
Soylev, T.A., & Richardson, M.G. "Corroson Inhibitors for steel in concrete: State-of-the-art report." Construction and Building materials (2008): 609-622.
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