Macroscopic continuum and molecular dynamics modeling and simulation studies of the transport and adsorption of charged macromolecules in ion-exchange chromatography systems

Author

Xiaomin Zhang

Keywords and Phrases

Concentration overshoot phenomena; Charge distribution

Abstract

"An analysis based on a macroscopic continuum rigorous model of the conditions necessary for the development of an overshoot in the concentration of a charged bioactive macromolecule in the adsorbed phase of charged adsorbent particles is presented, and the parametric sensitivity of the concentration overshoot phenomenon with respect to its enhancement or suppression is studied. Practical implications of this phenomenon on operational policies and configurations of ion-exchange chromatography (IEC) systems for the separation of bioactive macromolecules are indicated.

Molecular dynamics (MD) modeling and simulation studies are performed and their results indicate the physical mechanisms that are relevant and actively involved in the transport and adsorption of charged macromolecules in IEC systems, as well as their relative importance. The results obtained from the MD simulations show that when a charged macromolecule is adsorbed, it is restrained by a strong dominant Coulombic interaction and is trapped by a hydration layer adjacent to the surface and these lead to zero lateral displacement of the adsorbed macromolecule. It is shown through the development of a novel method of analysis that from MD modeling and simulation studies the values of the pore radius and length that could provide efficient separation of macromolecules could be estimated, and could then be used to guide the design and construction of porous adsorbent particles whose pore surf aces are charged.

Also, dextran polymer porous layers attached on a base matrix are constructed by MD modeling and simulation studies and these polymer porous layers significantly increase the surface area in porous matrices for the attachment of affinity groups/ligands, as well as the adsorption capacity of the adsorbent particles employed in IEC systems"--Abstract, page iv.

Advisor(s)

Liapis, Athanasios I.

Committee Member(s)

Wang, Jee C.
Crosser, Orrin K.
Neogi, P. (Partho), 1951-
Hale, Barbara N.

Department(s)

Chemical and Biochemical Engineering

Degree Name

Ph. D. in Chemical and Biological Engineering

Sponsor(s)

University of Missouri--Rolla. Department of Chemical and Biological Engineering

Comments

Accompanying CD-ROM, available at Missouri S&T Library, contains Appendix B, which contains the FORTRAN CODE of all the projects studied in this work. The programs are of *.f file format and can be opened in any text editor.

Publisher

University of Missouri--Rolla

Publication Date

Summer 2005

Journal article titles appearing in thesis/dissertation

• Analysis and parametric sensitivity of the behavior of overshoots in the concentration of a charged adsorbate in the adsorbed phase of charged adsorbent particles: Practical implications for separations of charged solutes
• Molecular dynamics simulation studies of the transport and adsorption of a charged macromolecule onto a charged adsorbent solid surface immersed in an electrolytic solution
• Molecular dynamics simulation studies of the conformation and lateral mobility of a charged adsorbate biomolecule: Implications for estimating the critical value of the radius of a pore in porous media
• Construction by molecular dynamics modeling and simulations of the porous structures formed by dextran polymer chains attached on the surface of the pores of a matrix: Characterization of porous structures

Pagination

xiii, 196 pages; CD-ROM

Note about bibliography

Includes bibliographical references.

Rights

© 2005 Xiaomin Zhang, All rights reserved.

Document Type

Dissertation - Restricted Access

File Type

text

Language

English

Subject Headings

Ion exchange chromatography
Molecular dynamics

Thesis Number

T 8825

Print OCLC #

72437896

Electronic OCLC #

921851295

Link to Catalog Record

Electronic access to the full-text of this document is restricted to Missouri S&T users. Otherwise, request this publication directly from Missouri S&T Library or contact your local library.

Recommended Citation

Zhang, Xiaomin, "Macroscopic continuum and molecular dynamics modeling and simulation studies of the transport and adsorption of charged macromolecules in ion-exchange chromatography systems" (2005). Doctoral Dissertations. 1636.
https://scholarsmine.mst.edu/doctoral_dissertations/1636