(631g) Integrated CFD-Adsorption Model for Predictive Analysis of Pressure Drop in Structured Adsorbent Contactors

Fixed bed adsorption process modeling using axially dispersed porous media is the current state of the art. However, the need for process intensification and reduced pressure drop has led to the development of complicated structured adsorbent contactors. The predictive modeling of pressure drop in such geometries without physical prototyping is a limiting factor to rapid deployment and optimization of such contactor technologies. To address this challenge, we proposed and created a Computational Fluid Dynamics (CFD) model that incorporates adsorption physics.

We used ANSYS Fluent, a commercial CFD tool, as the backbone to perform simulations and coded a user-defined function (UDF) along with proprietary isotherm functions. The model was first verified with 1D porous media models to estimate the pressure drop. Dynamic column breakthrough (DCB) experiments were used to validate the 1D porous media CFD + adsorption UDF model. The model results were also validated using a commercial adsorption solver (Aspen Adsorption) to cover a wider range of conditions.

The model was then extended to simulate a fully resolved 3D structure and was run to predict the DCB data. This framework provides a developmental tool to optimize the geometry of structured adsorbent contactors, reducing time for expensive real work prototyping. The model also showed relevant application in identifying mal flow in the contactors. Overall, this study presents a promising approach to modeling pressure drop in structured adsorbent contactors.