1570: Porous media with defined porous structure in Chemical Engineering – modeling, applications, synthesis

Coordinator: Prof. Dr. Dr. h.c. Frerich Keil

The present priority program (SPP 1570) has been started in 2011. It is a cooperation of 13 groups from various universities in Germany and abroad. The goal of the priority program is the investigation of recently developed methods of synthesis of porous media with a defined pore structure, augmented by their modeling.

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 optimization 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 utilize 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:

  • 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.
  • 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 optimization calculations.
  • The pore structures should be optimized with respect to particular applications, applying relevant optimization criteria. This will be done by means of modern approaches of convex optimization, genetic algorithms, parallel tempering, etc.
  • The optimal pore structures shall be synthesized in close cooperation with chemists.
  • The synthesized porous media will be applied for the respective chemical processes.
  • 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.
  • The synthesized 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.
  • 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.