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.


Chemical and Biochemical Engineering

Keywords and Phrases

Adsorption Site; Adsorption System; Affinity Ligands; Base Matrix; Bioactive Molecules; Bioseparation; Continuum Model; Counterions; Dynamic Behaviors; Fixed Bed; Ion-Exchange Chromatography; Ligand Density; Mass Transport Coefficients; Modeling and Simulation; Multi-Scale Modeling; Porous Adsorbent; Porous Media; Systematic Methodology; Chromatographic Analysis; Computer Simulation; Continuum Mechanics; Ion Chromatography; Ion Exchange; Ligands; Liquids; Molecular Dynamics; Polymers; Porous Materials; Adsorption; Liquid Chromotagraphy; Molecular Dynamics

International Standard Serial Number (ISSN)

1522-2640; 1522-2640

Document Type

Article - Journal

Document Version


File Type





© 2011 Wiley-VCH, All rights reserved.

Publication Date

01 Jan 2011