Morphological characterization and transport properties of physically reconstructed chromatographic beds

物理重建色谱床的形态表征和传输特性

基本信息

批准号：
272475475
负责人：
Professor Dr. Ulrich Tallarek
金额：
--
依托单位：
Fachgebiet Analytische Chemie und Radiochemie
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2015
资助国家：
德国
起止时间：
2014-12-31 至 2018-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/272475475?language=en
关键词：
Morphological characterization transport properties physically

项目摘要

Quantitative morphology-transport relationships play a key role in the challenge to develop ever more efficient functional materials. Targeted optimization of efficiency requires knowledge on how preparation, morphology, and mass transport of a porous solid are related. In the focus of this project is the characterization of morphological and transport properties of physically reconstructed adsorbents (fixed beds), which represent the latest developments and problems (challenges) in liquid chromatography with small silica-based particles (< 3 µm), silica-based monoliths, and organic polymer-monoliths. The three-dimensional reconstructions are based on experimental particulate and monolithic fixed beds, which have been conventionally prepared regarding the packing process of the particulate beds and the synthesis protocol of the monoliths. This aspect is important as it provides transparency, originality, and genuity to the methodology followed in this project and the obtained results. Simulations of fluid flow and mass transport directly in the reconstructed pore spaces allow the characterization of spatiotemporal dynamics based on the intrinsic morphological heterogeneity of the materials and resulting flow maldistribution - from the microscopic pore scale up to the macroscopic bed scale. The quantification of morphological heterogeneity is achieved with parameters extracted from the geometrical and topological analysis of the pore spaces. We analyze shape, size distribution, and interconnectivity of the pores, in which fluid flow and advective transport dominate, as well as spatial domains, in which diffusive transport and adsorption prevail, like in stagnant regions inside the particles (or a monolith skeleton). The goal of this project is to identify morphological descriptors for effective diffusive transport and especially the chromatographically far more relevant hydrodynamic dispersion through the geometrical and topological analysis of the disordered pore spaces in combination with the detailed pore scale simulations of flow and mass transport. From spatial domains, in which diffusion/adsorption limit mass transport, to regions, in which the flow field dominates, we quantitatively assess their structural heterogeneity with morphological descriptors. This proceeds analogously in the simulations of diffusion/adsorption, flow, and mass transport and derived transport coefficients, which reflect this structural heterogeneity. Consequently, transport properties central to chromatographic practice can be correlated with morphological properties, which themselves reflect the packing process or synthesis protocol of an adsorbent. This complementary approach allows us to identify sensitive morphological descriptors (validated through the detailed transport simulations), which in the future will direct the systematic optimization of material properties from the synthesis to targeted applications based on physical reconstruction.

定量形态-传输关系在开发更高效的功能材料的挑战中发挥着关键作用，有针对性的效率优化需要了解多孔固体的制备、形态和质量传输之间的关系。物理重建吸附剂（固定床）的形态和传输特性的表征，代表了基于二氧化硅的小颗粒（< 3 µm）的液相色谱的最新发展和问题（挑战），二氧化硅基整料和有机聚合物整料的三维重建基于实验颗粒和整料固定床，其在颗粒床的填充过程和整料的合成方案方面是常规制备的。重要的是，它为该项目所遵循的方法提供了透明度、原创性和独创性，并且直接在重建的孔隙空间中模拟流体流动和质量传输，从而可以表征。基于材料固有形态异质性和由此产生的流动分布不均 - 从微观孔隙尺度到宏观床尺度。形态异质性的量化是通过从孔隙空间的几何和拓扑分析中提取的参数来实现的。分析孔隙的形状、尺寸分布和互连性（其中流体流动和平流传输占主导地位）以及空间域（其中扩散传输和吸附占主导地位），例如该项目的目标是通过对无序孔隙空间的几何和拓扑分析，结合无序孔隙空间的几何和拓扑分析，识别有效扩散传输的形态描述符，特别是色谱上更相关的流体动力学分散。从扩散/吸附限制质量传输的空间域到流场占主导地位的区域，我们定量评估了它们的结构异质性这在扩散/吸附、流动和质量传递以及导出的传递系数的模拟中进行类似，这反映了这种结构异质性，色谱实践的核心传递特性可以与形态特性相关，而形态特性本身反映了堆积。这种补充方法使我们能够识别敏感的形态描述符（通过详细的传输模拟进行验证），这在未来将指导材料特性从合成到目标的系统优化。基于物理重建的应用。

项目成果

期刊论文数量（8）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Assessing Structural Correlations and Heterogeneity Length Scales in Functional Porous Polymers from Physical Reconstructions

通过物理重建评估功能性多孔聚合物的结构相关性和异质性长度尺度

DOI：
10.1002/adma.201502332
发表时间：
2015-10-01
期刊：
Advanced Materials
影响因子：
29.4
作者：
Tibor Müllner;A. Zankel;Yongqin Lv;F. Švec;A. Höltzel;U. Tallarek
通讯作者：
U. Tallarek

Effective diffusion coefficients in random packings of polydisperse hard spheres from two-point and three-point correlation functions

从两点和三点相关函数得出多分散硬球随机堆积的有效扩散系数

DOI：
10.1063/1.4931153
发表时间：
2015-09-23
期刊：
Journal of Applied Physics
影响因子：
3.2
作者：
D. Hlushkou;H. Liasneuski;U. Tallarek;S. Torquato
通讯作者：
S. Torquato

Hindrance Factor Expression for Diffusion in Random Mesoporous Adsorbents Obtained from Pore-Scale Simulations in Physical Reconstructions

从物理重建中的孔隙尺度模拟获得的随机介孔吸附剂扩散的阻碍因子表达

DOI：
10.1021/acs.iecr.7b04840
发表时间：
2018-02-16
期刊：
Industrial & Engineering Chemistry Research
影响因子：
4.2
作者：
S. Reich;Artur Svidrytski;D. Hlushkou;D. Stoeckel;C. Kübel;A. Höltzel;U. Tallarek
通讯作者：
U. Tallarek

Morphological Properties of Methacrylate-Based Polymer Monoliths: From Gel Porosity to Macroscopic Inhomogeneities.

甲基丙烯酸酯基聚合物整体的形态特性：从凝胶孔隙率到宏观不均匀性