Molecular-Level modeling of naphtha Continuous catalytic reforming process

Abstract

Continuous catalytic reforming (CCR) processes play a critical role in converting petroleum into chemicals, such as benzene, toluene, and xylenes. This study developed a molecular-level model for the CCR process from molecular to industrial scale, involving the detailed kinetic model, reactor model, and flash model. Molecules and reactions were represented using the Structural Unit and Bond Electron Matrix framework. The kinetic model was built based on a computer-generated reaction network and was coupled with the reactor model. The mass, heat, and momentum balance were accounted for in the reactor model to calculate the molecular distribution, temperature, and pressure profiles along the reactor. Moreover, according to the industrial-scale CCR process, the reactor model was linked with flash models. The results demonstrate that the calculated product distribution has a good agreement with the industrial data. On this basis, several sensitivity analyses were performed to validate the model and optimize the product distribution.