Construction and study of porous polymer media for ion-exchange adsorption by molecular dynamics modeling and simulations

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E. Riccardi, J.-C. Wang, and A. I. Liapis, ail@umr.edu. Department of Chemical and Biological Engineering and Biochemical Processing Institute, University of Missouri-Rolla, Rolla, MO 65409-1230
The MD modeling and simulations performed in this work provide detailed information about the structure of the porous dextran layers, the distribution of the pore surface area of the porous polymer structure, the distribution of the selected affinity groups/ligands on the surface of the porous polymer structure, as well as the effect of the density of the affinity groups/ligands on the state of the porous polymer structure before the start of the interaction of the analyte with the immobilized ligands. Furthermore, the transport in the pores and the interaction of the molecules of a selected analyte with the immobilized ligands is studied, and these physicochemical mechanisms have a dynamic effect on the pore structure of the dextran layer as well as on the transport and further adsorption of the analyte. Such studies can result in the appropriate selection and design with respect to length and side branching of dextran polymer chains, so that the resulting porous polymer structures are appropriate, after the chosen affinity group/ligand has been immobilized on the surface of the pores, for the effective separation of a biomolecule of interest by ion-exchange adsorption.