Molecular-level studies of water and water-mediated interactions at aqueous interfaces

Vembanur Ranganathan, Srivathsan
Thumbnail Image
Other Contributors
Garde, Shekhar
Cramer, Steven M.
Plawsky, Joel L., 1957-
García, Angel E.
Underhill, Patrick T.
Issue Date
Chemical and biological engineering
Terms of Use
This electronic version is a licensed copy owned by Rensselaer Polytechnic Institute, Troy, NY. Copyright of original work retained by author.
Full Citation
This thesis aims at obtaining a molecular-level understanding of water behavior and water-mediated interactions at interfaces. Aqueous interfaces are ubiquitous in biological systems and are also encountered in a myriad of technological applications. Although past research has focused on water and water-mediated interactions in the bulk, molecular-level modeling and simulations of interfacial environments have been performed only recently. Theoretical and simulation studies have shown that water near a hydrophobic surface is soft, compressible, and vapor-liquid-like, and the interface is characterized by enhanced water-density fluctuations and favorable binding of hydrophobic solutes. Since water behavior is fundamentally different near the hydrophobic interface compared to that in the bulk or at the hydrophilic interface, water-mediated interactions are also expected to be different at hydrophobic interfaces. In this thesis, we follow a bottom-up approach, by starting with primitive hydrophobic and charge-charge interactions between small solutes in the vicinity of hydrophobic and hydrophilic interfaces and then proceed on to more complex interactions, involving polymers and peptides at interfaces. The results presented in this thesis offer fundamental understanding of inter-molecular interactions at interfaces and have implications for the structure, stability and dynamics of biomolecules in interfacial environments.
December 2013
School of Engineering
Dept. of Chemical and Biological Engineering
Rensselaer Polytechnic Institute, Troy, NY
Rensselaer Theses and Dissertations Online Collection
Restricted to current Rensselaer faculty, staff and students. Access inquiries may be directed to the Rensselaer Libraries.