KFU. Card publication. A molecular mechanics and molecular dynamics study of the structural organization of Cu(II), Ni(II), Co(II), and Fe(II) stearates as potential catalysts for in situ upgrading of heavy oil

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A MOLECULAR MECHANICS AND MOLECULAR DYNAMICS STUDY OF THE STRUCTURAL ORGANIZATION OF CU(II), NI(II), CO(II), AND FE(II) STEARATES AS POTENTIAL CATALYSTS FOR IN SITU UPGRADING OF HEAVY OIL

Form of presentation

Articles in international journals and collections

Year of publication

2022

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Authors, employees of KFU

Varfolomeev Mikhail Alekseevich, author

Kadkin Oleg Nikolaevich, author

Mikhaylova Anastasiya Nikolaevna, author

Bibliographic description in the original language

Kadkin O.N, Mikhailova A.N, Khafizov N.R, Yuan C., Varfolomeev M.A./A molecular mechanics and molecular dynamics study of the structural organization of Cu(II), Ni(II), Co(II), and Fe(II) stearates as potential catalysts for in situ upgrading of heavy oil//Fuel. - 2022. - Vol.313, Is. April 1. - Art. �123056.

Annotation

Metal stearates may show a substantial catalytic effect in the thermal methods of in situ upgrading of heavy oil. Their good solubility in oil makes it possible to efficiently distribute them over oil reservoirs. Furthermore, in situ synthesis of metal oxide and metal sulfide nanoparticles is possible under conditions of steam injection or other thermal treatments. The initial molecular structure and arrangement of molecules of copper, nickel, cobalt, and iron transition metal stearates are elucidated using the molecular mechanics and molecular dynamics methods. All the simulated complexes are arranged into lamellar layers with additional arrangement of aliphatic chains and metal atoms in two-dimensional periodic arrays. According to the molecular dynamics simulation data, the disordering of hydrocarbon chains and the overall molecular organization takes place at high temperatures. The simulated structures can be further used for studying the solubility of the studied metal stearates in hydrocarbons and the mechanisms of nanoparticle formation from them under conditions used for in situ upgrading of heavy oil.

Keywords

Heavy oil processing, Heteroatom, Catalysis, Transition metal stearate, Structure, Molecular mechanics, Molecular dynamics, MM+ force field

The name of the journal

Fuel

URL

https://www.sciencedirect.com/science/article/pii/S0016236121029161?via%3Dihub

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

https://repository.kpfu.ru/eng/?p_id=262205&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Varfolomeev Mikhail Alekseevich	ru_RU
dc.contributor.author	Kadkin Oleg Nikolaevich	ru_RU
dc.contributor.author	Mikhaylova Anastasiya Nikolaevna	ru_RU
dc.date.accessioned	2022-01-01T00:00:00Z	ru_RU
dc.date.available	2022-01-01T00:00:00Z	ru_RU
dc.date.issued	2022	ru_RU
dc.identifier.citation	Kadkin O.N, Mikhailova A.N, Khafizov N.R, Yuan C., Varfolomeev M.A./A molecular mechanics and molecular dynamics study of the structural organization of Cu(II), Ni(II), Co(II), and Fe(II) stearates as potential catalysts for in situ upgrading of heavy oil//Fuel. - 2022. - Vol.313, Is. April 1. - Art. �123056.	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=262205&p_lang=2	ru_RU
dc.description.abstract	Fuel	ru_RU
dc.description.abstract	Metal stearates may show a substantial catalytic effect in the thermal methods of in situ upgrading of heavy oil. Their good solubility in oil makes it possible to efficiently distribute them over oil reservoirs. Furthermore, in situ synthesis of metal oxide and metal sulfide nanoparticles is possible under conditions of steam injection or other thermal treatments. The initial molecular structure and arrangement of molecules of copper, nickel, cobalt, and iron transition metal stearates are elucidated using the molecular mechanics and molecular dynamics methods. All the simulated complexes are arranged into lamellar layers with additional arrangement of aliphatic chains and metal atoms in two-dimensional periodic arrays. According to the molecular dynamics simulation data, the disordering of hydrocarbon chains and the overall molecular organization takes place at high temperatures. The simulated structures can be further used for studying the solubility of the studied metal stearates in hydrocarbons and the mechanisms of nanoparticle formation from them under conditions used for in situ upgrading of heavy oil.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	Heavy oil processing	ru_RU
dc.subject	Heteroatom	ru_RU
dc.subject	Catalysis	ru_RU
dc.subject	Transition metal stearate	ru_RU
dc.subject	Structure	ru_RU
dc.subject	Molecular mechanics	ru_RU
dc.subject	Molecular dynamics	ru_RU
dc.subject	MM+ force field	ru_RU
dc.title	A molecular mechanics and molecular dynamics study of the structural organization of Cu(II), Ni(II), Co(II), and Fe(II) stearates as potential catalysts for in situ upgrading of heavy oil	ru_RU
dc.type	Articles in international journals and collections	ru_RU