Journal
CHEMICAL ENGINEERING JOURNAL
Volume 207, Issue -, Pages 94-102Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.cej.2012.05.039
Keywords
Monte-Carlo; Molecular reconstruction; Kinetic modeling; Stochastic simulation; Gas oil hydrotreating
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This work concerns the development of a methodology for kinetic modeling of hydrotreating processes. The proposed approach allows to overcome the lack of molecular detail of the petroleum fractions and to simulate the reactions of the process by means of a two-step procedure. In the first step, a mixture of molecules representing the feedstock is generated via a molecular reconstruction method, termed SR-REM molecular reconstruction. In the second step, a kinetic Monte Carlo method is used to simulate the effect of the hydrotreating reactions on the mixture of molecules. The resulting methodology is applied to the hydrotreating of Light Cycle Oil (LCO) gas oils, for which an accurate prediction is obtained. (C) 2012 Elsevier B.V. All rights reserved.
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