Molecule-based kinetic modeling by Monte Carlo methods for heavy petroleum conversion

A methodology for kinetic modeling of conversion processes is presented. 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 synthetic 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, termed stochastic simulation algorithm (SSA), is used to simulate the effect of the conversion reactions on the mixture of molecules. The resulting methodology is applied to the Athabasca vacuum residue hydrocracking. An adequate molecular representation of the vacuum residue is obtained using the SR-REM algorithm. The reaction simulations present a good agreement with the laboratory data for Athabasca vacuum residue conversion. In addition, the proposed methodology provides the molecular detail of the vacuum residue conversion throughout the reactions simulations.