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

    Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

    7 Citas (Scopus)

    Resumen

    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 originalInglés
    Páginas (desde-hasta)983-1004
    Número de páginas22
    PublicaciónPetroleum Chemistry
    Volumen58
    N.º12
    DOI
    EstadoPublicada - 1 dic. 2018

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