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QUANTUM CHEMICAL CALCULATIONS AS A METHOD TO PREDICT THE DEPENDENCE OF PROPERTIES ON STRUCTUREстатья
- Авторы: Aleksanyan Karina G., Shamsutdinova Larisa P., Cheban Eduard G., Aleksanyan David R., Aghajanyan Sona A.
- Журнал: Нефтегазохимия
- Номер: 4
- Год издания: 2022
- Первая страница: 19
- Последняя страница: 24
- DOI: 10.24412/2310-8266-2022-4-19-24
- Аннотация: One of the most important properties of fuels and lubricants is their resistance to oxidation during long-term storage and operation at high temperatures. The quality of the oil deteriorates most severely when it is decomposed by oxygen, high temperatures and metal surfaces containing non-ferrous metals that act as oxidation catalysts. The article presents the proposed mechanism of action of additives in fuel. Today there is a tendency to produce engines that operate at higher temperatures and it should be expected that the content of antioxidant additives will increase, and those that can withstand high temperatures will be used. An analysis of the world literature over the past 30 years has shown that in the process of creating effective additives for fuels and oils, the possibility of using numerous organic compounds for this purpose has been investigated. It is no exaggeration to say that practically all classes of organic compounds containing various functional groups have been studied as additives. Phenolic additives and alkylphenol isomers are used as an effective antioxidant additive to fuels and oils. A structurally similar series of microwave frequencies was synthesized, their antioxidant activity was studied, and then quantum chemical calculations of the structures were carried out to identify the dependence of their activity on certain parameters. The possibility of software packages for quantum chemical calculations of sterically hindered phenols (HHF) is investigated and the dependence of antioxidant activity on various parameters of the phenol structure is determined. Methods of their modification in a substance of the class of spatially hindered phenols (PPF) were found, arylamines and Schiff bases were obtained on their basis. The resulting compounds exhibit high antioxidant activity.
- Добавил в систему: Агаджанян Сона Арамовна