KFU. Card publication. Application of quantum chemical calculations for studying thermochemistry, kinetics, and catalytic mechanisms of in situ upgrading

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APPLICATION OF QUANTUM CHEMICAL CALCULATIONS FOR STUDYING THERMOCHEMISTRY, KINETICS, AND CATALYTIC MECHANISMS OF IN SITU UPGRADING

Form of presentation

Articles in international journals and collections

Year of publication

2023

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Authors, employees of KFU

Kadkin Oleg Nikolaevich, author

Bibliographic description in the original language

Khafizov N, Neklyudov V, Mikhailova A, and Kadkin O / Application of quantum chemical calculations for studying thermochemistry, kinetics, and catalytic mechanisms of in situ upgrading//Book chapter in: Catalytic In-Situ Upgrading of Heavy and Extra-Heavy Crude Oils. - 2023. - Wiley - P.382-434.

Annotation

Catalytic In-Situ Upgrading of Heavy and Extra-Heavy Crude Oils

Keywords

Heavy oil, in situ upgrading, quantum chemical calculation, thermochemistry, kinetics, catalytic mechanisms

The name of the journal

Catalytic In-Situ Upgrading of Heavy and Extra-Heavy Crude Oils

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85168503356&doi=10.1002%2f9781119871507.ch8&partnerID=40&md5=12bfdf9d4e349ef70a29012966b94ece

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=292257&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Kadkin Oleg Nikolaevich	ru_RU
dc.date.accessioned	2023-01-01T00:00:00Z	ru_RU
dc.date.available	2023-01-01T00:00:00Z	ru_RU
dc.date.issued	2023	ru_RU
dc.identifier.citation	Khafizov N, Neklyudov V, Mikhailova A, and Kadkin O / Application of quantum chemical calculations for studying thermochemistry, kinetics, and catalytic mechanisms of in situ upgrading//Book chapter in: Catalytic In-Situ Upgrading of Heavy and Extra-Heavy Crude Oils. - 2023. - Wiley - P.382-434.	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=292257&p_lang=2	ru_RU
dc.description.abstract	Catalytic In-Situ Upgrading of Heavy and Extra-Heavy Crude Oils	ru_RU
dc.description.abstract	In situ upgrading is a promising approach to increase the productivity of oil wells through improving the rheological properties of heavy oil fractions. Quantum chemical calculations can serve as a valuable tool in the development of catalysts for different chemical transformations occurring in oil reservoirs under extreme conditions. This chapter describes the general methodology, calculation techniques, and preliminary results of applying quantum chemistry methods for studying complex physicochemical phenomena that accompany the in situ upgrading processes. Model compounds with typical heteroatomic bonds can be very helpful when studying the mechanisms, kinetics, and thermodynamics of in situ upgrading processes by quantum chemistry methods. To theoretically treat the cleavage of heteroatomic bonds, it is important to clearly understand the mechanisms of processes that take place during aquathermolysis at the molecular level. Model compounds with typical heteroatomic bonds can be of great assistance when studying the mechanisms, kinetics, and thermodynamics of these processes. ? 2023 John Wiley & Sons Ltd.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	Heavy oil	ru_RU
dc.subject	in situ upgrading	ru_RU
dc.subject	quantum chemical calculation	ru_RU
dc.subject	thermochemistry	ru_RU
dc.subject	kinetics	ru_RU
dc.subject	catalytic mechanisms	ru_RU
dc.title	Application of quantum chemical calculations for studying thermochemistry, kinetics, and catalytic mechanisms of in situ upgrading	ru_RU
dc.type	Articles in international journals and collections	ru_RU