GENERATION AND SIMULATION OF FLOW AND MASS TRANSFER IN VIRTUAL POROUS MEDIA

Date

2023-7-25

Author

Mohammed, Aziz

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The problem of fluid flow and mass transport in porous media emerges in various fields in engineering and science where high-surface-area materials are required. This ranges from food and soil sciences to chemical, environmental and petroleum engineering. Porous materials used in numerous applications are characterized by distinct morphology and physiochemical properties, depending on their main objective. For example, highly ordered porous structures with monomodal particle size distribution are used as solid-phase catalysts for gas reactions. On the other hand, the stationary phase in high performance liquid chromatography (HPLC) is made of hierarchically structured porous media with ideally bimodal pore size distribution which offer macropores for convective mass transport and mesopores for diffusion-limited mass transfer. In research studies concerning the development of chromatographic stationary phases, the traditional approach to come up with revolutionary designs, which would achieve low plate heights (or band dispersion) at high permeabilities, is based on an experimental trial-and-error procedure, where the stationary phase is physically synthesized and examined in the laboratory to evaluate its performance, leading to cumulative expenses in material/chemicals as well as time. Furthermore, due to uncontrolled disturbances in operating conditions, it is often extremely difficult to completely single out certain parameters for optimization. The goal of this study is to develop a three-step strategy to model dispersion in virtually constructed geometries. The developed model is expected to, at least, serve as a directional guide to experimental research in stationary phase development by leveraging the recent advents in computational power available today. Because it is impossible to perform such a transformation in an absolute sense, some limitations and assumptions are present and discussed accordingly. The results of this work were found to be similar to other experimental and computational works in the literature, despite some minor discrepancies. Such discrepancies were addressed and justified mainly by attributing them to variations in the morphology of the porous media investigated by each study.

Subject Keywords

Liquid chromatography, Dispersion, Stochastic simulations

URI

https://hdl.handle.net/11511/104903

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Graduate School of Natural and Applied Sciences, Thesis