催化纤维膜中级联反应过程的分析和计算研究
Analytical and computational study of cascade reaction processes in catalytic fibrous membranes
摘要：
多步催化反应使用两种不同的催化剂分别用于$A\to B$和随后的$B\to C$反应。通常，所用的催化剂是化学不相容的，例如酸-碱体系，这阻碍了在一种溶液中的简单混合。在这项工作中，我们研究了不相容的催化位点固定在纤维膜上的反应器的效率。我们比较了基于格子玻尔兹曼的对流-扩散-反应方程求解器，随机行走粒子跟踪方法和一个简单的理论模型，以研究反应效率作为两个无量纲控制参数的函数：Péclet和Damköhler数。我们发现，虽然效率随着更高的流速而降低（由于反应时间减少），但在大多数情况下，由于更高的质量通量，总产量仍然增加。我们的研究结果进一步表明，即使在高流速下，两种催化剂的空间接近度也会提高反应效率，这支持了最近将两种催化剂以并排几何形状定位在单个纤维上的实验努力。
英文摘要：
Multistep catalytic reactions use two different catalysts for the $A\to B$ and the subsequent $B\to C$ reaction, respectively. Often the employed catalysts are chemically incompatible, such as acid-base systems, which prohibits simple mixing in one solution. In this work, we study the efficiency of reactors where the incompatible catalytic sites are immobilized on fibrous membranes. We compare a lattice Boltzmann based solver for the advection-diffusion-reaction equation, a random walk particle tracking method and a simple theoretical model to investigate the reaction efficiency as a function of two dimensionless control parameters: the Péclet and the Damköhler number. We find that, while the efficiency decreases with higher flow speed (due to the reduced reaction time), the total production nevertheless increases due to the higher mass flux in most cases. Our results further show that, even at high flow speeds, spatial proximity of the two catalysts increases reaction efficiency, which supports recent experimental efforts to locate both catalysts on a single fiber in a side-by-side geometry.
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