Modeling and Predicting Adsorption processes in Porous Media

To improve separation processes or increase efficiency in purification and filtration systems, innovative materials and optimized structures must be developed. Often, the greatest potential for improvement lies in small details — particularly in the three-dimensional microstructure of porous materials. Adsorbents such as activated carbons, zeolites, foams, and functionalized composites are defined by complex pore networks that can be engineered and manufactured in different ways. Understanding how these microstructures influence adsorption capacity, selectivity, and transport behavior usually requires extensive experimental testing. However, many relevant adsorption properties at the pore scale are extremely difficult, time-consuming, or even impossible to measure directly in the laboratory.

Digital material modeling and simulation tools can be used to analyze, simulate, and predict microstructure-dependent adsorption properties based on detailed 3D models of porous media. The simulation results support the development process by contributing to a better understanding of structure-property relationships, optimizing material performance, and identifying limiting factors such as diffusion restrictions or incomplete pore accessibility. A digital simulation environment provides new insights into microstructures and transport phenomena. It is crucial for the development of efficient and sustainable adsorption materials and processes. And all this without the need to produce a single prototype.

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