Modelling the Molecular Structures of Petroleum Resins and Asphaltenes and Their Thermodynamic Stability Calculation
D. E. Dmitriev, A. K. Golovko
Institute of Petroleum Chemistry, Siberian Branch of the Russian Academy of Sciences
dmitriev@ipc.tsc.ru
Keywords: petroleum resins, asphaltenes, structure modelling
Pages: 171-180
Abstract
Software for constructing the structures of petroleum resins and asphaltenes molecules were developed using Monte Carlo method. With the help of this program, and basing on the parameters of structural group analysis calculated from analytical data concerning elemental composition, molecular mass and PMR spectroscopy, we obtained molecular structures for the resins and asphaltenes of heavy oil from the Zuunbayan (Mongolia) and Usinsk fields. The thermodynamic stability of structures calculated and constructed for the molecules of resin and asphaltene was evaluated using molecular mechanics calculation.
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