Development of a General Modelling Methodology for Vacuum Residue Hydroconversion

This work concerns the development of a methodology for kinetic modelling of refining processes, and more specifically for vacuum residue conversion. The proposed approach allows to overcome the lack of molecular detail of the petroleum fractions and to simulate the transformation of the feedstock molecules into effluent molecules by means of a two-step procedure. In the first step, a synthetic mixture of molecules representing the feedstock for the process is generated via a molecular reconstruction method, termed SR-REM molecular reconstruction. In the second step, a kinetic Monte-Carlo method (kMC) is used to simulate the conversion reactions on this mixture of molecules. The molecular reconstruction was applied to several petroleum residues and is illustrated for an Athabasca (Canada) vacuum residue. The kinetic Monte-Carlo method is then described in detail. In order to validate this stochastic approach, a lumped deterministic model for vacuum residue conversion was simulated using Gillespie’s Stochastic Simulation Algorithm. Despite the fact that both approaches are based on very different hypotheses, the stochastic simulation algorithm simulates the conversion reactions with the same accuracy as the deterministic approach. The full-scale stochastic simulation approach using molecular-level reaction pathways provides high amounts of detail on the effluent composition and is briefly illustrated for Athabasca VR hydrocracking