Design of Polymeric Porous Adsorbent Media and the Dynamic Behavior of Transport and Adsorption of Bioactive Molecules in Such Media

A systematic methodology based on molecular dynamics (MD) modeling and simulation was developed to study ion exchange chromatography (IEC) that utilizes polymeric porous adsorbent media in which charged affinity ligands are linked to the base matrix of the porous media via a grafted polysaccharide extender. During its transport in a porous polymeric medium, a charged adsorbate biomolecule is found to exhibit decreased mass transport coefficients, changes in shape, orientation and lateral position, and to displace the counterions in the proximity of the adsorption site in order to become adsorbed. The ligand density distributions from the MD studies as well as other ligand density distributions of interest are considered in macroscopic continuum models and this leads to a multiscale modeling study of adsorption systems.