论文标题
开放式泡沫结构中催化反应的仿真
Simulation of catalytic reactions in open-cell foam structures
论文作者
论文摘要
我们描述了一种基于粒子的粒子模拟在开孔泡沫结构中基于颗粒的模拟,该技术基于各向同性随机旋转动力学(ISRD)以及建设性的固体几何形状(CSG)。该方法通过实验结果来验证低温水电偏移反应,该反应以逆球堆积为模型。考虑到Sherwood和Reynolds数字之间的关系,我们发现大约在支柱大小雷诺数10的情况下达到的两个不同的机制。对于文献中的典型参数,我们发现,如果没有明显的转换效率损失,则可以大大降低Washcoat中的催化剂密度。我们改变了孔隙率,以确定最佳的开孔泡沫结构,该结构将低流动性与高转化效率结合在一起,并发现较大的孔隙率值不仅在质量转移有限的方向上,而且在中间方面也有利。
We describe a technique for particle-based simulations of heterogeneous catalysis in open-cell foam structures, which is based on isotropic Stochastic Rotation Dynamics (iSRD) together with Constructive Solid Geometry (CSG). The approach is validated by means of experimental results for the low temperature water-gas shift reaction in an open-cell foam structure modeled as inverse sphere packing. Considering the relation between Sherwood and Reynolds number, we find two distinct regimes meeting approximately at the strut size Reynolds number 10. For typical parameters from the literature, we find that the catalyst density in the washcoat can be reduced considerably without a notable loss of conversion efficiency. We vary the porosity to determine optimum open-cell foam structures, which combine low flow resistance with high conversion efficiency and find large porosity values to be favorable not only in the mass transfer limited regime but also in the intermediate regime.