Computer Simulation of Asphaltenes: Fid-Bau Portal

Computer Simulation of Asphaltenes

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

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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Computer Simulation of Asphaltenes

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

Abstract

Computer Simulation of Asphaltenes

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