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Computer Simulation of Asphaltenes

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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.

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ACKNOWLEDGMENTS

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 RFMEFI61317X0069).

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Authors and Affiliations

  1. Institute of Macromolecular Compounds, Russian Academy of Sciences, St. Petersburg, Russia

    S. V. Lyulin, A. D. Glova, S. G. Falkovich, V. M. Nazarychev, A. V. Lyulin, S. V. Larin & J. M. Kenny

  2. Lomonosov Moscow State University, Moscow, Russia

    V. A. Ivanov

  3. Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, Moscow, Russia

    S. V. Antonov

  4. Universidad Pontificia Bolivariana, Medellín, Colombia

    P. Ganan

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  1. S. V. Lyulin
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Correspondence to S. V. Lyulin.

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Lyulin, S.V., Glova, A.D., Falkovich, S.G. et al. Computer Simulation of Asphaltenes. Pet. Chem. 58, 983–1004 (2018). https://doi.org/10.1134/S0965544118120149

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