Particle-resolved CFD simulations are performed for four industrially important solid-catalysed gas-phase reactions (methane steam reforming (MSR), water–gas shift (WGS), and methanol (MeOH) and DME synthesis) in a fixed-bed reactor. The effect of particle shape is investigated using internally and externally-shaped particles. Preliminary analysis with cylindrical particles showed higher diffusion limitation for the MSR and DME synthesis compared to the WGS and MeOH reactions. Due to a shorter diffusion length for particles with a higher surface area, a higher effectiveness factor and conversion were observed. The increase in conversion with the particle surface area correlated well with the extent of mass transfer limitation for different reactions. The 7-hole cylinder for the MSR, WGS and DME reactions and the hollow cylinder for the MeOH reaction showed the highest conversion. The conversion/ΔP decreased after a certain particle surface area due to a higher increase in ΔP compared to that in conversion. The cylcut shape for the MSR and DME and the daisy shape for the WGS and MeOH were optimal for the overall reactor efficiency.

中文翻译：

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选择用于固相催化气相反应的最佳催化剂形状的计算方法

在固定床反应器中，对四个工业上重要的固体催化气相反应（甲烷蒸汽重整（MSR），水煤气变换（WGS）以及甲醇（MeOH）和DME合成）进行了颗粒解析CFD模拟。使用内部和外部形状的粒子来研究粒子形状的影响。与WGS和MeOH反应相比，使用圆柱形颗粒进行的初步分析显示，MSR和DME合成的扩散极限更高。由于具有较高表面积的颗粒的扩散长度较短，因此观察到较高的效率因子和转化率。转化率随颗粒表面积的增加与不同反应的传质限制程度密切相关。用于MSR的7孔气缸，WGS和DME反应以及用于MeOH反应的空心圆柱体显示出最高的转化率。换算/Δ在一定的颗粒表面积后，P的降低是由于与转化相比，ΔP的增加更大。MSR和DME的圆柱形状以及WGS和MeOH的雏菊形状对于整体反应器效率而言是最佳的。