Multi-scale simulation of the strongly exothermic process of Fischer–Tropsch synthesis to lower olefins

IF 1.7 4区化学 Q4 CHEMISTRY, PHYSICAL

Reaction Kinetics, Mechanisms and Catalysis Pub Date : 2024-11-15 DOI:10.1007/s11144-024-02746-3

Zhongfeng Geng, Zitian Guo, Shuang Li, Jiaqi Gao, He Dong, Minhua Zhang

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Abstract

In this paper, the reaction network of FTO simplified by kMC was combined in CFD model at bed-scale and whole reaction tube scale. A reaction network consisting of 100 steps elementary reaction of 40 species from DFT was analyzed by kMC to identify the main conversion pathway. The obtained pathway was combined in CFD with a particle-resolved bed model to understand the reaction process. The simulated results showed that increasing inlet temperature increased the net producing rate ratio of ethylene to propylene, decreasing the inlet flow rate reduced the net reaction rate of CO₂. The simulated results of reactor tube scale predicted a STY of 1.55 kg/(L_cat h) of lower olefins, a total CO conversion of 93.5%, selectivity for ethylene, propylene, CO₂ of 7.0%, 43.0% and 50.0%, a hot spot of 619.55 K at 0.1 m from inlet. The total number of reaction tubes would be 3688 for a 200,000 tons per year low olefin plant.

Graphic Abstract

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费托合成低烯烃强放热过程的多尺度模拟

本文将经kMC简化的FTO反应网络结合到床层尺度和全反应管尺度的CFD模型中。利用kMC分析了DFT中40种基本反应的100步反应网络，确定了主要转化途径。将得到的路径与颗粒分解床模型结合在CFD中了解反应过程。模拟结果表明，提高进口温度可提高乙烯与丙烯的净产率比，降低进口流量可降低CO2的净反应速率。反应器管尺度的模拟结果表明，低烯烃的STY为1.55 kg/(Lcat h)，总CO转化率为93.5%，对乙烯、丙烯和CO2的选择性分别为7.0%、43.0%和50.0%，距离进料口0.1 m处的热点为619.55 K。对于年产20万吨的低烯烃装置，反应管总数为3688个。图形抽象

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来源期刊

Reaction Kinetics, Mechanisms and Catalysis CHEMISTRY, PHYSICAL-

CiteScore

3.30

自引率

5.60%

发文量

201

审稿时长

2.8 months

期刊介绍： Reaction Kinetics, Mechanisms and Catalysis is a medium for original contributions in the following fields: -kinetics of homogeneous reactions in gas, liquid and solid phase; -Homogeneous catalysis; -Heterogeneous catalysis; -Adsorption in heterogeneous catalysis; -Transport processes related to reaction kinetics and catalysis; -Preparation and study of catalysts; -Reactors and apparatus. Reaction Kinetics, Mechanisms and Catalysis was formerly published under the title Reaction Kinetics and Catalysis Letters.