Recent progress toward molecular-level kinetic model for complex hydrocarbon conversion processes

The simulation and optimization of complex molecular conversion systems are one of the primary challenges in the chemical reaction engineering field. Petroleum refining is a typically complex hydrocarbon conversion system. Building a molecular-level kinetic model for petroleum refining is a crucial basic technology for precisely utilizing petroleum resources. This work briefly describes the typical approach for developing the molecular-level kinetic model. 5 representative frameworks for modeling the molecular-level kinetic model were summarized, containing the single-event approach, bond-electron matrix, structure-oriented lumping, structural unit and bond-electron matrix framework, and molecular type homologous series matrix. The application cases of these frameworks to typical hydrocarbon conversion processes were reviewed. On this basis, this work analyzed the issues and challenges of molecular-level kinetic models for industrial practice. The future direction for the model was also discussed. Moreover, this work believes that building a data-driven model will be the upcoming trend for simulating and optimizing the complex molecular reaction system.