Computer Simulation of Asphaltenes

S. V. Lyulin; A. D. Glova; S. G. Falkovich; V. A. Ivanov; V. M. Nazarychev; A. V. Lyulin; S. V. Larin; S. V. Antonov; P. Ganan; J. M. Kenny

doi:10.1134/S0965544118120149

Computer Simulation of Asphaltenes

S. V. Lyulin, A. D. Glova, S. G. Falkovich, V. A. Ivanov, V. M. Nazarychev, A. V. Lyulin, S. V. Larin, S. V. Antonov, P. Ganan, J. M. Kenny

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

Abstract: The review describes theoretical approaches based on computer simulations at various levels of details (from quantum chemical calculations to atomistic and coarse-grained models) to study asphaltenes and systems containing asphaltenes. The used methods are described, their advantages and disadvantages are discussed in terms of computational costs and time- and spatial-scales available for simulations. The results of studies of the asphaltenes interactions with each other and their aggregation behavior in low-molecular solvents are presented. The most promising approaches of computer simulations of asphaltenes-based systems are determined.

Original language	English
Pages (from-to)	983-1004
Number of pages	22
Journal	Petroleum Chemistry
Volume	58
Issue number	12
DOIs	https://doi.org/10.1134/S0965544118120149
State	Published - 1 Dec 2018

Bibliographical note

Funding Information:
The study was performed with the financial support of the Ministry of Education and Science of the Russian Federation (the agreement no. 14.613.21.0069, unique project identifier RFME-FI61317X0069).

Publisher Copyright:
© 2018, Pleiades Publishing, Ltd.

Keywords

asphaltenes
computer simulation
quantum chemical calculations

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10.1134/S0965544118120149

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title = "Computer Simulation of Asphaltenes",

abstract = "Abstract: The review describes theoretical approaches based on computer simulations at various levels of details (from quantum chemical calculations to atomistic and coarse-grained models) to study asphaltenes and systems containing asphaltenes. The used methods are described, their advantages and disadvantages are discussed in terms of computational costs and time- and spatial-scales available for simulations. The results of studies of the asphaltenes interactions with each other and their aggregation behavior in low-molecular solvents are presented. The most promising approaches of computer simulations of asphaltenes-based systems are determined.",

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doi = "10.1134/S0965544118120149",

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T1 - Computer Simulation of Asphaltenes

AU - Lyulin, S. V.

AU - Glova, A. D.

AU - Falkovich, S. G.

AU - Ivanov, V. A.

AU - Nazarychev, V. M.

AU - Lyulin, A. V.

AU - Larin, S. V.

AU - Antonov, S. V.

AU - Ganan, P.

AU - Kenny, J. M.

PY - 2018/12/1

Y1 - 2018/12/1

N2 - Abstract: The review describes theoretical approaches based on computer simulations at various levels of details (from quantum chemical calculations to atomistic and coarse-grained models) to study asphaltenes and systems containing asphaltenes. The used methods are described, their advantages and disadvantages are discussed in terms of computational costs and time- and spatial-scales available for simulations. The results of studies of the asphaltenes interactions with each other and their aggregation behavior in low-molecular solvents are presented. The most promising approaches of computer simulations of asphaltenes-based systems are determined.

AB - Abstract: The review describes theoretical approaches based on computer simulations at various levels of details (from quantum chemical calculations to atomistic and coarse-grained models) to study asphaltenes and systems containing asphaltenes. The used methods are described, their advantages and disadvantages are discussed in terms of computational costs and time- and spatial-scales available for simulations. The results of studies of the asphaltenes interactions with each other and their aggregation behavior in low-molecular solvents are presented. The most promising approaches of computer simulations of asphaltenes-based systems are determined.

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KW - computer simulation

KW - quantum chemical calculations

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M3 - Artículo

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SP - 983

EP - 1004

JO - Petroleum Chemistry

JF - Petroleum Chemistry

SN - 0965-5441

IS - 12

ER -

Computer Simulation of Asphaltenes

Abstract

Bibliographical note

Keywords

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