乙烯法醋酸乙烯反应器多尺度研究及性能预测  

Multiscale Study and Performance Prediction of a Reactor for Vinyl Acetate Synthesis via the Ethylene Method

作　　者：张敏华[1] 龚浩 董贺 余英哲[1] 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)

机构地区：[1]天津大学石油化工技术开发中心,绿色合成与转化教育部重点实验室,天津300072

出　　处：《化学反应工程与工艺》2025年第1期183-190,共8页Chemical Reaction Engineering and Technology

摘　　要：合成反应器是醋酸乙烯生产装置中的关键设备,其放大设计是反应器开发的核心难题,需要通过获取准确的反应动力学方程来解决。采用密度泛函理论(DFT)、动力学蒙特卡罗(kMC)及计算流体力学模拟(CFD)相结合的多尺度模拟方法,研究了乙烯气相法合成醋酸乙烯过程的反应动力学,并应用于醋酸乙烯合成反应器的设计开发。通过构建催化乙烯法醋酸乙烯合成反应的PdAu催化剂模型及醋酸乙烯合成主反应和副反应的反应网络,利用DFT计算得到主副反应网络中各基元反应活化能与指前因子等参数;然后基于上述研究,通过kMC模拟,研究得到幂函数型反应动力学方程;最后,采用CFD将该反应动力学方程应用于反应器设计开发中,提出合成反应器的放大准则。通过该方法建立的放大方法,已实现了大规模工业应用,为反应器设计开发提供了一种新思路。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.

关 键 词：醋酸乙烯 反应器设计 多尺度模拟 反应器性能预测 

分 类 号：O643.12[理学—物理化学]