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Multiscale modeling of methane catalytic partial oxidation: From the mesopore to the full-scale reactor operation
AIChE Journal ( IF 3.7 ) Pub Date : 2017-09-21 09:41:32 , DOI: 10.1002/aic.15945
Jorge E. P. Navalho 1 , José M. C. Pereira 1 , José C. F. Pereira 1
Affiliation  

A multiscale methodology combining three different reactor length-scales is presented to investigate the role of the catalyst internal pore structure and metal loading and dispersion on the catalyst layer and full-scale reactor performances. At the catalyst level, the methodology involves pore-scale simulations in the three-dimensional mesopore and macropore space. The information gathered at the catalyst level is delivered to the full-scale reactor model. The methodology is applied to a honeycomb reactor performing methane partial oxidation considering reaction kinetics described through a detailed multistep reaction mechanism. Realistic mesopore and macropore structures were reconstructed and combined to form specific bidisperse porous washcoat layers. The study shows that species effective diffusivities vary significantly but not in the same proportion for different structures. For structures featuring poor transport characteristics, the integral methane conversion and hydrogen selectivity are strongly affected while the reactor temperatures increase substantially. © 2017 American Institute of Chemical Engineers AIChE J, 2017

中文翻译:

甲烷催化部分氧化的多尺度建模:从中孔到满规模反应器运行

提出了一种结合三种不同反应器长度尺度的多尺度方法,以研究催化剂内部孔结构,金属负载和分散在催化剂层上的作用以及全尺度反应器性能。在催化剂层面,该方法涉及三维中孔和大孔空间中的孔尺度模拟。在催化剂级别收集的信息将传递到全尺寸反应器模型。考虑到通过详细的多步反应机理描述的反应动力学,该方法被应用于执行甲烷部分氧化的蜂窝式反应器。重建实际的中孔和大孔结构,并将其结合以形成特定的双分散多孔修补基面涂层。研究表明,物种的有效扩散率差异很大,但对于不同的结构,其扩散比例并不相同。对于具有较差运输特性的结构,甲烷的整体转化率和氢气选择性会受到严重影响,而反应器温度会大幅提高。©2017美国化学工程师学会AIChE的Ĵ,2017年
更新日期:2017-09-21
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