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 96
- Downloads 0
Technology and Prophylactic Efficiency of Natural hypoglycemic food supplement
The article the issue of diabetes (type 2) on preventive use of vegetal hypoglycemic agents is discussed. It represents the method of adoption of a natural hypoglycemic food supplement that provides high Bioavailability...
Various ecological factors influence the natural environment on the structure of the Absheron soil cover
The object and purpose of the study is the Absheron peninsula and the study of its soil cover structure to provide the object of research in that structural form, where its external forms reflect internal qualities. The...
Fertility state of the irrigative soils fit for the cotton plant in the Kura-Aras Lowland
The article deals with the information about a general state of the grey–meadow, meadow–grey, grey and grey–brown soil fertility used under the cotton plant for more than 60 years and irrigated since ancient times. A geo...
Влияние негативных факторов и вредных привычек на состояние здоровья детей школьного возраста в условиях высокогорья
Проведено анкетирование и анализ состояния здоровья детей школьного возраста по данным профилактического осмотра в г. Нарын. По результатам исследования получены частота проявления негативных форм поведения (учебные нагр...
Roman Yu. Slepukhin “Nothing but hope” in the aspect of typological analogies
A comparative analysis of the historical novels of Yu. G. Slepukhin “Nothing but hope” and J. Littell “The Kindly Ones” by highlighting similarities and ideologically meaningful episodes, aimed at promoting a humanistic...