КФУ. Карточка публикации. 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

Форма представления

Статьи в зарубежных журналах и сборниках

Год публикации

2022

Язык

английский

Авторы, сотрудники КФУ

Варфоломеев Михаил Алексеевич, автор

Кадкин Олег Николаевич, автор

Михайлова Анастасия Николаевна, автор

Библиографическое описание на языке оригинала

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.

Аннотация

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.

Ключевые слова

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

Название журнала

Fuel

URL

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

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https://repository.kpfu.ru/?p_id=262205

Полная запись метаданных

Поле DC	Значение	Язык
dc.contributor.author	Варфоломеев Михаил Алексеевич	ru_RU
dc.contributor.author	Кадкин Олег Николаевич	ru_RU
dc.contributor.author	Михайлова Анастасия Николаевна	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/?p_id=262205	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	Статьи в зарубежных журналах и сборниках	ru_RU