Input Data for Molecular Reconstruction of Petroleum Fractions—A Reality Check

Le résumé fourni par la source

Molecular reconstitution of petroleum is a computer simulation based on petroleum characterization data and applying various computational techniques to generate individual molecules, predict their properties, and construct a composition model. The accuracy of molecule physical property calculation affects the exactness of the whole process of building the molecular composition model of petroleum. To the best of our knowledge, no report has appeared yet that deals with the accuracy of the calculation of the properties of the predefined molecules used in the process of molecular reconstitution of oil. To bridge this gap we used three of the most employed group contribution methods of Joback and Reid (1987) (J&R), Abdulelah–Gani (2022) (A&G) and Constantinou–Gani (1994) (C&G) to calculate the properties of 110 molecules from gasoline range and 139 molecules from diesel range, whose measured properties were found in the Design Institute for Physical Properties (DIPPR) and API Technical Databook databases, and which were used by Xie et al. (2026) to reconstruct the molecular composition of 22 crude oils. It was found that no single group contribution method was universally superior. The J&R method performed better for most heteroatomic compounds, while the A&G method outperformed it for certain hydrocarbon classes. Only the A&G method can be used to calculate specific gravity. In general, the error of physical property calculations was variable, reaching as high as 20% (absolute) depending on the molecular weight of the molecules and their chemical class. The implementation limitations of these methods in software libraries must be carefully considered during the process of molecular reconstitution of petroleum.

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