The organic compounds as inhibitors of fungal corrosion of steel: quantum chemical modeling of inhibitor protection
Journal Title: Бюллетень науки и практики - Year 2017, Vol 3, Issue 4
Abstract
In a published scientific article presents modeled using quantum chemistry package HyperChem version 8.0.7 using semiempirical method ZINDO/1 the process of adsorption of organic sulfur-containing compounds such as iron (available in steel St3S (Poland) in the amount of 97%). Compare and explain the protective effects of corrosion depending on the extent of cathodic polarization of the 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 on the metal surface with the formation of complex compounds. Inhibitor protection carried out with a sample of the metal cadmium plating protected with a current density of 4 A/dm2. As a comparison, the properties and characteristics of some complexes responsible for metal protection, will be referred to secondary data obtained from protected metal cadmium plating sample 1-3a/dm2. In the research process were obtained and analyzed: the charges on the heteroatoms, the charge density (1 atom of iron), the composition of the resulting compounds Fe a ←[SMY], as well as energy diagrams in the formation of the adsorption complex of the studied molecules. Absolute linear graph type “Z% - Feρq”, so the charge density on the iron is a powerful predictive parameter in the mission of inhibitor (at various concentrations) to protect steel from corrosion, without the use of a screening method. Knowledge of the partial effective charges of helping to determine the most powerful adsorption centers belonging to a specific molecule inhibitor. Changing values frontier orbitals helps to assess the stability of the adsorption complex inhibitor compounds with metal atoms.
Authors and Affiliations
Andrei Sikachina
Keywords
Related Articles
- EP ID EP291583
- DOI 10.5281/zenodo.546286
- Views 110
- Downloads 0
Кислородный режим малых водотоков в условиях различной антропогенной нагрузки
В работе рассмотрена внутригодовая динамика содержания растворенного кислорода в двух малых водотоках. Река Песчанка находится в промышленной зоне г. Воронежа, а река Тавровка — в пригородной зоне города, занятой дачными...
Внешняя торговля сельскохозяйственной продукцией и продуктами питания Республики Беларусь
В статье рассмотрены основные закономерности внешней торговли Республики Беларусь сельскохозяйственной продукцией и продуктами питания за период 2014-2016 гг. Для проведения анализа использовались методы сравнительного а...
Application of modular teaching technologies for the formation of key models competencies of specialists under the conformity with qualification requirements
The training of qualified specialists in the context of counteracting the sanctions restrictions acquires high relevance for the Russian economy and the sphere of education. The article substantiates the necessity of con...
State regulation of foreign trade activity of Russia in the conditions of sanctions
The article deals with the problem of sanctions of foreign states against the Russian Federation, as well as Russia’s measures to counter these sanctions
Formation of budget resources of territories and socio-economic tasks of local budget
The article examines the actual issues of forming the resources of local budgets in interrelation with their social and economic tasks. It is substantiated that the increase in the role of the local budget in the social...