Computational fluid dynamics (CFD) and reaction modelling study of bio-oil catalytic hydrodeoxygenation in microreactors,Reaction Chemistry & Engineering

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Computational fluid dynamics (CFD) and reaction modelling study of bio-oil catalytic hydrodeoxygenation in microreactors
Reaction Chemistry & Engineering ( IF 3.4 ) Pub Date : 2020-04-30 , DOI: 10.1039/d0re00102c
Sanaa Hafeez _{1,

2,

3,

4,

5} , Elsa Aristodemou _{1,

2,

3,

4,

5} , George Manos _{5,

6,

7,

8} , S. M. Al-Salem _{9,

10,

11,

12} , Achilleas Constantinou _{1,

2,

3,

4,

5}

Affiliation

A computational fluid dynamics (CFD) model was derived and validated in order to investigate the hydrodeoxygenation reaction of 4-propylguaiacol, which is a lignin-derived compound present in bio-oil. A 2-D packed bed microreactor was simulated using a pre-sulphided NiMo/Al₂O₃ solid catalyst in isothermal operation. A pseudo-homogeneous model was first created to validate the experimental results from the literature. Various operational parameters were investigated and validated with experimental data, such as temperature, pressure and liquid flow rate, and it was found that the CFD findings were in very good agreement with the results from the literature. The model was then upgraded to that of a detailed multiphase configuration, and phenomena such as internal and external mass transfer limitations were investigated, as well as reactant concentrations on the rate of 4-propylguaiacol. Both models were in agreement with the experimental data, and therefore confirm their ability for applications related to the prediction of the behaviour of bio-oil compound hydrodeoxygenation.

中文翻译：

微反应器中生物油催化加氢脱氧的计算流体力学（CFD）和反应模型研究

为了研究4-丙基愈创木酚（一种存在于生物油中的木质素衍生化合物）的加氢脱氧反应，推导并验证了计算流体动力学（CFD）模型。使用预硫化的NiMo / Al ₂ O ₃模拟二维填充床微反应器固体催化剂在等温运行中。首先创建伪均质模型以验证文献中的实验结果。对各种操作参数进行了研究，并用温度，压力和液体流速等实验数据进行了验证，发现CFD的发现与文献结果非常吻合。然后将该模型升级为详细的多相构型模型，并研究了内部和外部传质限制等现象，以及反应物浓度对4-丙基愈创木酚速率的影响。两种模型均与实验数据一致，因此证实了它们在与生物油化合物加氢脱氧行为预测相关的应用中的能力。

更新日期：2020-04-30

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