A molecular-level kinetic model was constructed for the hydroisomerization/hydrocracking of a hydrotreated deasphalted oil feed. A kinetic network was developed for the lube base oil production containing 1105 molecular species and 15 991 reactions grouped into nine reaction families. The molecular composition of the feedstock was reconstructed by minimizing the difference between experimental data and simulated mixture properties. More specifically, hydrocarbon types, carbon number distribution, and sulfur level were matched very accurately. To model the kinetics and reduce the computational load, the Langmuir-Hinshelwood-Hougen-Watson rate law parameters were constrained using the linear free-energy relationship principles. Using the experimental process and product data of hydroisomerization over a commercial catalyst, the reaction kinetics were optimized on the basis of 141 data points. Excellent agreement was found between experimental and simulated properties of the lube base product of hydroprocessing at three different temperatures.
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