A Multipore Model for Heterogeneous Catalytic Polymerization: Structure–Performance Relationships,Macromolecular Reaction Engineering

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A Multipore Model for Heterogeneous Catalytic Polymerization: Structure–Performance Relationships
Macromolecular Reaction Engineering ( IF 1.8 ) Pub Date : 2021-09-14 , DOI: 10.1002/mren.202100021
Mansoor Sheikhzadeh ₁ , Saeed Pourmahdian ₁

Affiliation

A novel single-particle model is developed for the physicochemical processes involved in the heterogeneous catalytic polymerization. The model considers the reaction kinetics together with the detailed initial pore structure and explicitly describes the support fragmentation. It captures some of the most widely observed morphological features of heterogeneous catalysis for both before and after starting fragmentation, including the possibility of occurrence of both known fragmentation mechanisms. All the monomer mass conservation equations are solved using a robust semianalytical approach. The results show that the catalyst pore structure, which can be tuned during chemical preparations, has a vital role in determining the catalyst performance through changing the contribution of each of the two fragmentation mechanisms in the overall fragmentation process and that decreasing the propagation rate constant and/or increasing diffusion coefficient intensifies the continuous bisection mechanism. A potential fragmentation index is proposed in order to relate the fragmentation phenomenon to structural features of the catalyst. By defining a weighted average fill factor, it is shown that the fragmentation index is in fact a measure of how much the pores closer to the center relative to the pores closer to the surface are filled up at the fragmentation moment.

中文翻译：

多相催化聚合的多孔模型：结构-性能关系

为参与多相催化聚合的物理化学过程开发了一种新的单粒子模型。该模型考虑了反应动力学以及详细的初始孔结构，并明确描述了载体碎裂。它捕获了开始碎裂之前和之后的非均相催化的一些最广泛观察到的形态特征，包括两种已知碎裂机制发生的可能性。所有单体质量守恒方程均使用稳健的半解析方法求解。结果表明，可以在化学制备过程中调整的催化剂孔结构，通过改变两种碎裂机制中的每一种在整个碎裂过程中的贡献，在确定催化剂性能方面具有至关重要的作用，并且降低传播速率常数和/或增加扩散系数会加强连续二等分机制。提出了一个潜在的碎裂指数，以便将碎裂现象与催化剂的结构特征联系起来。通过定义加权平均填充因子，表明碎裂指数实际上是衡量在碎裂时刻，相对于靠近表面的孔隙，靠近中心的孔隙有多少被填充。提出了一个潜在的碎裂指数，以便将碎裂现象与催化剂的结构特征联系起来。通过定义加权平均填充因子，表明碎裂指数实际上是衡量在碎裂时刻，相对于靠近表面的孔隙，靠近中心的孔隙有多少被填充。提出了一个潜在的碎裂指数，以便将碎裂现象与催化剂的结构特征联系起来。通过定义加权平均填充因子，表明碎裂指数实际上是衡量在碎裂时刻，相对于靠近表面的孔隙，靠近中心的孔隙有多少被填充。

更新日期：2021-09-14

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