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 journalArticlepeer-review

    7 Scopus citations


    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 languageEnglish
    Pages (from-to)983-1004
    Number of pages22
    JournalPetroleum Chemistry
    Issue number12
    StatePublished - 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.


    • asphaltenes
    • computer simulation
    • quantum chemical calculations


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