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Simulating vacuum residue hydroconversion by means of Monte-Carlo techniques

CATALYSIS TODAY 2014年 220卷 208-220页

作者： de Oliveira, Luis Pereira Verstraete, Jan J. Kolb, Max IFP Energies Nouvelles Rond Point Echangeur Solaize F-69360 Solaize France Ecole Normale Super Lyon Chim Lab F-69364 Lyon 07 France

The present work focuses on the development of a novel methodology for the kinetic modeling of heavy oil conversion processes. The methodology models both the feedstock composition and the process reactions at a molecular level. The composition modeling consists of generating a set of molecules whose properties are close to those of the process feedstock analyses. This synthetic mixture of molecules is generated by a two-step molecular reconstruction algorithm. In its first step, an equimolar set of molecules is built by assembling structural blocks in a stochastic manner. In the second step, the mole fractions of the molecules are adjusted by maximizing an information entropy criterion. Once the composition of the feedstock is represented, the conversion process is simulated by applying, event by event, its main reactions to the set of molecules by means of a kinetic Monte Carlo (kMC) method. The methodology has been applied to hydroconversion of Ural vacuum residue and both the feed and the predicted effluents were favorably compared to the experimental yield pattern. (C) 2013 Elsevier B.V. All rights reserved.

关键词： Composition modeling Kinetic modeling information entropy maximization Vacuum residue hydrocracking Stochastic Simulation Algorithm Kinetic Monte-Carlo

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Simulating vacuum residue hydroconversion by means of Monte-Carlo techniques

Simulating vacuum residue hydroconversion by means of Monte-...

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International Symposium on Advances in Hydroprocessing of Oil Fractions (ISAHOF)

作者： de Oliveira, Luis Pereira Verstraete, Jan J. Kolb, Max IFP Energies Nouvelles Rond Point Echangeur Solaize F-69360 Solaize France Ecole Normale Super Lyon Chim Lab F-69364 Lyon 07 France

关键词： Composition modeling Kinetic modeling information entropy maximization Vacuum residue hydrocracking Stochastic Simulation Algorithm Kinetic Monte-Carlo

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