In Silico analysis of flow and dispersion in ordered porous media.

The work herein investigates exciting new prospects for practical chromatographic systems which may be achieved using the rapidly evolving technology; three-dimensional printing. Previous studies in the literature have suggested that ordered chromatographic media can provide advantages over the traditional randomly packed column, an idea which is elaborated upon in this work. Numerical modelling coupled with high performance computing was used to investigate flow in ordered porous media via the Lattice Boltzmann method, to simulate the propagation and dispersion of solute species within these systems. Practical chromatographic metrics were derived from this model and used to contrast various media and analyse practical chromatographic phenomena. There are four distinct bodies of work presented in this thesis. The first illustrates the chromatographic performance of ordered packed beds when using several different particle shapes, in various structural configurations. This chapter also highlights the influence of flow tortuosity in ordered packings and how this variable can be used to estimate system performance. The second focus is “wall effects” in confined ordered packing and how this detrimental phenomenon can be mitigated using “embedded” column walls, a prospect made possible via three-dimensional printing. The penultimate chapter considers ordered monolithic structures, more specifically, triply periodic minimal surfaces (TMPS) and a range of manipulations which can be used to optimise chromatographic performance of these structures. The fourth chapter further develops the model to observe full chromatographic separations by defining a permeable stationary phase and including adsorption and desorption behaviour of the solute species in the presence of an eluent. This facilitated systematic studies of practical chromatographic variables and laid the foundations for future work, using this model