A framework for developing a structure-based lumping kinetic model for the design and simulation of refinery reactors

•Track chemistry transformation of petroleum feedstock mixtures.•Predict product structure-based composition with high accuracy.•Provide broader applications than conventional kinetic model.•Allow utilization of different petroleum feeds for producing valuable and environmental products.•Be applied to design, simulation, and optimization of refinery reactors.

This study represents a systematic framework supporting the development of a structure-based lumping kinetic model useful for designing, simulating, and optimizing refinery reactors. Utilizing the wealth of the available data and information provided by petroleomics, the framework comprises strategies for analyzing and reducing a large and complicated elementary kinetic reaction model as well as generating lumps in light of the structure and reactivity of the species included in the feedstock and product mixtures. A structure-based model developed by applying the framework cannot only predict yield but can also provide the structure-based composition of the product mixture. A case study on the hydrodesulfurization of light gas oil (LGO-HDS) was used to illustrate the applicability of the framework. The developed LGO-HDS structure-based kinetic model can describe reaction behavior and predict product distribution with high accuracy.