For characterization of crude oil and its primary fractions, the generation of substitute mixtures (surrogates) containing only real chemical components is a promising approach. The abandonment of pseudo-components, except for the utmost high-boiling fractions, allows for rigorous application of standard thermodynamic models (e.g., activity coefficients and equations of states), increasing reliability of phase-equilibrium calculations and predictive capabilities using process simulators. In this paper, an improved algorithm for characterization of petroleum fractions with real components is developed and applied to characterization of crude oil and its products through generation of substitute mixtures. The capabilities of emulating the separation behavior of crude oil are verified through a comprehensive analysis of a simulation conducted with real components by comparison to real plant data of an operating crude oil distillation unit (CDU). Additionally, a simulation based on the traditional pseudo-component approach is used for comparison. ■ MOTIVATIONCrude oil is a hydrocarbon mixture containing thousands of individual components ranging from light gases to very heavy, high-boiling components. 1 This mixture of a vast number of components with unknown chemical composition has to be processed in the refineries. Because of the increased need for efficiency, a much deeper understanding of the chemical specificity of refinery streams will be necessary for optimization. 2 A molecular-based characterization of the refinery streams can help to achieve this task. 3 A state-of-the-art approach for crude oil characterization is the pseudo-component approach, which is readily available in commercial simulation programs. Pseudo-components are generated on the basis of measured bulk properties, and all further calculations are based on these artificial components. Within the generation of pseudo-components, especially the estimation of their critical data and the acentric factor is arguable and no single commonly accepted method has been established thus far. 3 Another approach to characterize complex hydrocarbon mixtures is the use of real chemical components instead of pseudo-components. One advantage of using real components is the applicability of rigorous thermodynamic models instead of mainly empirical correlations for property estimation, which might be prone to errors. 4 This allows also for the modeling of fractions and mixtures with non-traditional components, e.g., bio-based products, which are not captured in the original pseudo-component approach. Furthermore, such an approach enables use of reaction kinetics or inclusion of key components within the simulation. 3 Moreover, it is possible to define key components within simulations, where calculations can rely on measured pure component data and interaction parameters. Additionally, the real component approach allows for experimental validation of predictions and applied models. ■ INTRODUCTIONPioneering activities in the generation of substitute mixtures for ...
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