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Molecular Simulations Study of Adsorption of Polymers on Rough Surfaces

Venkatakrishnan, Abishek
http://rave.ohiolink.edu/etdc/view?acc_num=ucin1427812323

Abstract Details

2015, MS, University of Cincinnati, Engineering and Applied Science: Chemical Engineering.
Adsorption of polymers in solutions on surfaces depends on a variety of factors such as polymer-surface interaction strength, properties of the surface, temperature, length of polymer chains, and the quality of solvents. For adsorption to occur, the gain in energy by adsorbing onto a surface should be greater than the loss in conformation entropy of the polymer chain arising due to binding to the surface. Polymer adsorption on flat surfaces have been widely studied and well understood. However, polymer adsorption on rough surfaces is less understood due to the complexity involved in equilibration and sampling of such systems. The main goal of this study was to elucidate clearly the effect of surface roughness on adsorption of polymers. Molecular simulations techniques are employed to investigate the effect of surface roughness on polymer adsorption. Both Monte-Carlo simulations and molecular dynamics simulations are used to study the effects of irregular (self-affine) roughness and regular (uniform) roughness parameters, respectively. The Monte-Carlo simulations are carried out in the NVT ensemble. The adsorbed polymers are characterized by density and bond orientation profiles, adsorbed monomer fraction and chain topologies. The results of this study elucidate the extent to which adsorption or desorption can be controlled solely by tuning surface roughness parameters. In particular, the results from molecular dynamics study show that increasing surface roughness enhances polymer adsorption. However, the results from Monte-Carlo study are markedly different; the effect of surface roughness is to diminish the fraction of monomers adsorbed. This trend was observed as a result of using a wide range of chain population distribution in the study.
Vikram Kuppa, Ph.D. (Committee Chair)
Kelly Anderson, Ph.D. (Committee Member)
Sumanth Jamadagni, Ph.D. (Committee Member)
Vadim Guliants, Ph.D. (Committee Member)
Dale Schaefer, Ph.D. (Committee Member)
93 p.
Chemical Engineering
Molecular dynamics; polymer adsorption; Monte-Carlo methods; surface roughness; polymer-surface interactions

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Citations

  • Venkatakrishnan, A. (2015). Molecular Simulations Study of Adsorption of Polymers on Rough Surfaces [Master's thesis, University of Cincinnati]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1427812323

    APA Style (7th edition)

  • Venkatakrishnan, Abishek. Molecular Simulations Study of Adsorption of Polymers on Rough Surfaces. 2015. University of Cincinnati, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=ucin1427812323.

    MLA Style (8th edition)

  • Venkatakrishnan, Abishek. "Molecular Simulations Study of Adsorption of Polymers on Rough Surfaces." Master's thesis, University of Cincinnati, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1427812323

    Chicago Manual of Style (17th edition)

ucin1427812323
465
© 2015, all rights reserved.
This open access ETD is published by University of Cincinnati and OhioLINK.
Release 3.2.12