Network modeling of chromatography by stochastic phenomena of adsorption, diffusion and convection

Abstract

The limitation of macroscopic models to represent structural parameters, such as topology and morphology, as well as population effects, i.e. multi-molecules movement, in the modeling of chromatography systems has implications on the understanding of the phenomenological aspects that contribute to the separation mechanisms in porous media. The representation of the porous structure of chromatographic columns by a three-dimensional cubic network of interconnected sites allows a better analysis of the structural characteristics of the porous column and its connection with the phenomena of adsorption, diffusion and convection. In the present work the application of an interconnected cubic network model associated with a stochastic modeling of the adsorption, diffusion and convection phenomena leads to the proper representation of the dynamic aspects of the breakthrough curves related to separation processes in chromatographic columns. Therefore, it is possible to study the dynamics of solute retention from the molecules distribution in the separation processes throughout the column. Among the mass transfer mechanisms investigated, the convection showed to be closely related to the separation dynamics of chromatography, with the diffusion having little effects. The adsorption influenced both the separation dynamics and solute retention.