Multiscale Study and Performance Prediction of a Reactor for Vinyl Acetate Synthesis via the Ethylene Method
ZHANG Minhua, GONG Hao, DONG He, YU Yingzhe
Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, Tianjin 300072, China
Abstract：The synthesis reactor is the key equipment in the vinyl acetate production plant, and its scale-up design is a core challenge in reactor development, which needs to be solved by obtaining accurate reaction kinetic equations. The reaction kinetics of vinyl acetate synthesis by ethylene gas phase method was studied by multiscale simulation method combining Density Functional Theory (DFT), kinetic Monte Carlo (kMC) and Computational Fluid Dynamics (CFD), and applied to the design and development of vinyl acetate synthesis reactor. By constructing the PdAu catalyst model for catalyzing the vinyl acetate synthesis reaction of the ethylene method and the reaction networks of the main and side reactions of vinyl acetate synthesis, the parameters such as activation energies and pre-exponential factors of the elementary reactions in the main and side reaction networks were obtained through DFT calculations. Then, based on the above studies, the power-function-type reaction kinetic equations were obtained through the kMC simulation. Finally, the reaction kinetic equation was employed in the design and development of the reactors by CFD, and the scale-up criteria for the synthesis reactor were proposed. The scale-up method established by this method had realized large-scale industrial application, providing a new idea for the design and development of reactors.
ZHANG Minhua,GONG Hao,DONG He et al. Multiscale Study and Performance Prediction of a Reactor for Vinyl Acetate Synthesis via the Ethylene Method[J]. Chemical Reaction Engineering and Technology, 2025, 41(1): 183-190.
