The Organic Compounds as Inhibitors of Fungal Corrosion of Steel: Quantum Chemical Modeling of Inhibitor Protection
The organic compounds as inhibitors of fungal corrosion of steel: quantum chemical modeling of inhibitor protection. Bulletin of Science and Practice, (4), 10–21, 2017
12 Pages Posted: 12 May 2018
Date Written: 2017
In a published paper presents the (with ZINDO/1 and HyperChem 8.0.7) adsorption process of organic sulfur-containing compounds (SM Y) on iron (available in steel St3S (Poland) for 97%).was modeled Compare and explain the protective effects of corrosion Z% depending on the extent of cathodic polarization of metal model specimen. This way with high accuracy reflects the process of corrosion protection with mycological content (Penicillium chrysogenum cells) by the chemisorption of organic compounds (SM Y) on the metal surface with formation of adsorptional ironcomplexes Fea←[SM Y]. Inhibitor protection carried out with a sample of the metal cadmium plating protected with a cathodic density of electric current of 4 A/dm2. As a comparison, the properties and characteristics of some ironcomplexes responsible for metal protection, will be referred to secondary data obtained from protected metal cadmium plating sample 1...3 A/dm2. In this article were obtained and analyzed: the charges on heteroatoms, the charge density per iron atom Feρq, the composition of Fea←[SM Y], and energy diagrams in process of ironcomplex formation.
There is absolute linear graph of type “Z% — Feρq”, so the charge density per iron atom is a powerful predictive parameter in the mission of inhibitor (at various concentrations) to protect steel from corrosion. Knowledge of partial effective charges helps to determine the most powerful adsorption centers belonging to a specific molecule inhibitor. Changing values of boundary orbitals helps to assess the stability of Fea←[SM Y] with metal atoms.
Keywords: Corrosion Rate, Protective Effect of Corrosion, Penicillium Chrysogenum, Adsorption St3S Steel, Partial Effective Charges
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