SPP 1570: Porous Media with Defined Porous Structure in Chemical Engineering - Modelling, Applications, Synthesis

多孔介质在化学工程中无处不在，例如，作为催化剂载体、吸附剂、绝缘材料、膜或色谱柱。从模拟中我们知道，材料的性能可以通过相对于给定标准的优化得到很大的改善。直到最近几年，新的实验方法才允许有针对性地合成确定的孔隙结构。化学工程师和化学家的合作将利用化学工程的新可能性。适合各自应用的最佳多孔介质应与研究特定问题的化学家密切合作开发。具体而言，应实现以下目标：(1)建立孔隙模型，从而深入了解孔隙内部的过程。这些模型可以是网络模型，x射线数据（例如，非晶介质）的反孔隙结构，或者基于晶体学数据的定义良好的晶体结构。对于特殊情况，可以采用有效孔隙模型。(2)孔隙内部的输运现象可以用合适的多组分孔隙模型（例如，Stefan-Maxwell方程）、导热方程或分子方法（Monte Carlo、分子动力学、密度泛函理论（DFT））来描述。从这些模拟得到的解用于优化计算。(3)孔隙结构应针对特定应用进行优化，应用相关优化准则。这将通过凸优化，遗传算法，并行回火等现代方法来完成(4)最佳孔隙结构将与化学家密切合作合成。合成的多孔介质将应用于相应的化学工艺。(5)将采用新的高分辨率成像技术（磁共振成像），使孔隙内的液体分布可见，特别是用于干燥过程和三相反应器。(6)然后将合成的多孔介质用于各自的工艺技术应用，在这些应用中，它们应在实验中证明其改进的性能。有些应用只有通过新的合成方法才能在经济上可行。(7)以孔隙结构的合理设计为总体目标。详细了解孔隙内部的分子过程，然后根据给定的标准有针对性地合成最佳孔隙结构，应该实现。

Porous media are ubiquitous in chemical engineering, for example, as catalyst supports, adsorbents, insulation material, membranes or chromatographic columns. From simulations it is well-known that properties of materials may be improved considerably by optimisation with respect to given criteria. Not until the last few years, new experimental methods allowed for the targeted synthesis of defined pore structures. Cooperation of chemical engineers and chemists will utilise the new possibilities in chemical engineering. The optimal porous media for the respective applications shall be developed in close cooperation with chemists who work on the particular problems. In detail the following aims shall be achieved: (1) Pore models should be developed, which give insights into processes inside the pores. These models could be network models, inverse pore structures from x-ray data (for example, for amorphous media), or well-defined crystalline structures based on crystallographic data. For particular cases effective pore models may be employed. (2) Transport phenomena inside the pores may be described by suitable multicomponent pore models (for example, Stefan-Maxwell equations), heat conductivity equations or molecular approaches (Monte Carlo, Molecular Dynamics, density functional theory (DFT)). Solutions resultant from these simulations are used for the optimisation calculations. (3) The pore structures should be optimised with respect to particular applications, applying relevant optimisation criteria. This will be done by means of modern approaches of convex optimisation, genetic algorithms, parallel tempering etc. (4) The optimal pore structures shall be synthesised in close cooperation with chemists. The synthesised porous media will be applied for the respective chemical processes. (5) New high-resolution imaging processes (Magnetic Resonance Imaging) are to be employed making the liquid distribution inside pores visible, in particular for drying processes and three-phase reactors. (6) The synthesised porous media are then to be used for the respective process technology applications, where they should demonstrate their improved properties in experiments. Some applications will only be made economically feasible by new synthesis procedures.(7) As overall goal a rational design of pore structures is striven for. Detailed insight into the molecular processes inside the pores, followed by targeted synthesis of optimal pore structures, according to given criteria, should be achieved.