Simulation Study on the Reaction-Diffusion Coupling in Simple Pore Structures,Langmuir

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Simulation Study on the Reaction-Diffusion Coupling in Simple Pore Structures
Langmuir ( IF 3.7 ) Pub Date : 2017-09-20 00:00:00 , DOI: 10.1021/acs.langmuir.7b02559
Yanping Li _{1,

2,

3} , Mingcan Zhao _{2,

4} , Chengxiang Li ₂ , Wei Ge _{2,

3,

4}

Affiliation

Most porous media (just like catalyst pellets) have complicated pore structures, and understanding the coupling of the diffusion and reaction processes in these pores is very important for improving their performance. In this work, a diffusion factor (D) and a reaction factor (R) are proposed to quantitatively describe the diffusion and reaction performance in these pores respectively at molecular level. The yield in unit time is used to quantify their productivity and is expressed as the product of D and R. Molecular dynamic simulations with the hard-sphere algorithm are carried out to study the reaction-diffusion coupling in several simple pore structures with the same volume, such as straight, T-shaped, and cross-shaped pores. The reaction formula based on activation energy is given for a simple irreversible reaction process from A to B. In terms of the proposed factors, D and R, analysis on the simulation results shows clearly that the overall productivity of these pore structures depends on the competition of D and R, which are both determined by the size and shape of the pore structures. The results demonstrate the effectiveness of the simulation approach used for evaluating the performance of the simple pore structures for simple reactions and the potential of its application in more complicated and practical cases. It also suggests the effectiveness of the proposed factors, D and R, for charactering the diffusion and reaction processes at molecular level.

中文翻译：

简单孔结构中反应扩散耦合的模拟研究

大多数多孔介质（就像催化剂颗粒一样）具有复杂的孔结构，因此了解扩散和反应过程在这些孔中的耦合对于提高其性能非常重要。在这项工作中，提出了扩散因子（D）和反应因子（R）来分别定量地描述这些孔隙在分子水平上的扩散和反应性能。单位时间的产量用于量化其生产率，并表示为D和R的乘积。用硬球算法进行了分子动力学模拟，研究了具有相同体积的几个简单孔结构（如直孔，T形孔和十字形孔）中的反应扩散耦合。给出了基于活化能的简单反应过程，从A到B。对于拟议的D和R因子，对模拟结果的分析清楚地表明，这些孔结构的整体生产率取决于竞争。的d和- [R，这两者都取决于孔结构的大小和形状。结果证明了用于评估简单孔结构的简单反应性能的模拟方法的有效性，以及在更复杂和实际情况下应用该方法的潜力。它还暗示了提出的因子D和R在分子水平表征扩散和反应过程的有效性。

更新日期：2017-09-20

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