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

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15 Citas (Scopus)

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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.

Idioma original	Inglés
Páginas (desde-hasta)	983-1004
Número de páginas	22
Publicación	Petroleum Chemistry
Volumen	58
N.º	12
DOI	https://doi.org/10.1134/S0965544118120149
Estado	Publicada - 1 dic. 2018

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© 2018, Pleiades Publishing, Ltd.

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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.",

keywords = "asphaltenes, computer simulation, quantum chemical calculations",

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note = "Publisher Copyright: {\textcopyright} 2018, Pleiades Publishing, Ltd.",

year = "2018",

month = dec,

day = "1",

doi = "10.1134/S0965544118120149",

language = "Ingl{\'e}s",

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TY - JOUR

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.

KW - asphaltenes

KW - computer simulation

KW - quantum chemical calculations

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U2 - 10.1134/S0965544118120149

DO - 10.1134/S0965544118120149

M3 - Artículo

AN - SCOPUS:85058350694

SN - 0965-5441

VL - 58

SP - 983

EP - 1004

JO - Petroleum Chemistry

JF - Petroleum Chemistry

IS - 12

ER -

Computer Simulation of Asphaltenes

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